From d6e8e044df455daf8ae147d10cc9bc439121384e Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 20 Jul 2022 09:55:19 -0600 Subject: [PATCH 01/71] change what is required/optional for mdi plugin command --- doc/src/fix_mdi_qm.rst | 15 ++++++++------- doc/src/mdi.rst | 22 +++++++++++----------- src/MDI/mdi_plugin.cpp | 14 +++++++++----- 3 files changed, 28 insertions(+), 23 deletions(-) diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst index ca47db5e7a..458099c17e 100644 --- a/doc/src/fix_mdi_qm.rst +++ b/doc/src/fix_mdi_qm.rst @@ -125,13 +125,14 @@ LAMMPS atom type corresponds to. This is specified by the atomic number of the element, e.g. 13 for Al. An atomic number must be specified for each of the ntypes LAMMPS atom types. Ntypes is typically specified via the create_box command or in the data file -read by the read_data command. If this keyword is not specified, then -this fix will send the LAMMPS atom type for each atom to the MDI -engine. If both the LAMMPS driver and the MDI engine are initialized -so that atom type values are consistent in both codes, then the -*elements* keyword is not needed. Otherwise the keyword can be used -to insure the two codes are consistent in their definition of atomic -species. +read by the read_data command. + +If this keyword is specified, then this fix will send the MDI +">ELEMENTS" command to the engine, to insure the two codes are +consistent in their definition of atomic species. If this keyword is +not specified, then this fix will send the MDI >TYPES command to the +engine. This is fine if both the LAMMPS driver and the MDI engine are +initialized so that the atom type values are consistent in both codes. ---------- diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst index b5ee0098bd..d2b8ff185d 100644 --- a/doc/src/mdi.rst +++ b/doc/src/mdi.rst @@ -14,7 +14,7 @@ Syntax .. parsed-literal:: - *engine* args = zero or more keyword arg pairs + *engine* args = zero or more keyword/args pairs keywords = *elements* *elements* args = N_1 N_2 ... N_ntypes N_1,N_2,...N_ntypes = atomic number for each of ntypes LAMMPS atom types @@ -24,7 +24,7 @@ Syntax keywords = *mdi* or *infile* or *extra* or *command* *mdi* value = args passed to MDI for driver to operate with plugins (required) *infile* value = filename the engine will read at start-up (optional) - *extra* value = aditional command-line args to pass to engine library when loaded + *extra* value = aditional command-line args to pass to engine library when loaded (optional) *command* value = a LAMMPS input script command to execute (required) *connect* args = none *exit* args = none @@ -289,11 +289,11 @@ are required. The -name setting can be anything you choose. MDI drivers and engines can query their names to verify they are values they expect. -The *infile* keyword is also required. It is the name of an input -script which the engine will open and process. MDI will pass it as a +The *infile* keyword is optional. It sets the name of an input script +which the engine will open and process. MDI will pass it as a command-line argument to the library when it is launched. The file typically contains settings that an MD or QM code will use for its -subsequent calculations. +calculations. The *extra* keyword is optional. It contains additional command-line arguments which MDI will pass to the library when it is launched. @@ -309,12 +309,12 @@ could specify a filename with multiple LAMMPS commands. .. note:: - When the single *command* is complete, LAMMPS will send an MDI - EXIT command to the plugin engine and the plugin will be removed. - The "mdi plugin" command will then exit and the next command - (if any) in the LAMMPS input script will be processed. A subsequent - "mdi plugin" command could then load the same library plugin or - a different one if desired. + When the *command* is complete, LAMMPS will send an MDI EXIT + command to the plugin engine and the plugin will be removed. The + "mdi plugin" command will then exit and the next command (if any) + in the LAMMPS input script will be processed. A subsequent "mdi + plugin" command could then load the same or a different MDI + plugin if desired. ---------- diff --git a/src/MDI/mdi_plugin.cpp b/src/MDI/mdi_plugin.cpp index c2add38266..ad6241077e 100644 --- a/src/MDI/mdi_plugin.cpp +++ b/src/MDI/mdi_plugin.cpp @@ -74,18 +74,22 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp) // error checks - if (!mdi_arg || !infile_arg || !lammps_command) - error->all(FLERR, "MDI plugin must specify mdi, infile, command keywords"); + if (!mdi_arg || !lammps_command) + error->all(FLERR, "MDI plugin must specify mdi and command keywords"); // build full plugin_args string for args to plugin library - int n = strlen(mdi_arg) + strlen(infile_arg) + strlen(extra_arg) + 16; + int n = strlen(mdi_arg) + 16; + if (infile_arg) n += strlen(infile_arg); + if (extra_arg) n += strlen(extra_arg); auto plugin_args = new char[n]; plugin_args[0] = 0; strcat(plugin_args, "-mdi \""); strcat(plugin_args, mdi_arg); - strcat(plugin_args, "\" -in "); - strcat(plugin_args, infile_arg); + if (infile_arg) { + strcat(plugin_args, "\" -in "); + strcat(plugin_args, infile_arg); + } if (extra_arg) { strcat(plugin_args, " "); strcat(plugin_args, extra_arg); From 10caba7fe0b08b2443dd22e52644c6643e32274a Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 20 Jul 2022 15:57:20 -0600 Subject: [PATCH 02/71] more debugging for LATTE engine --- src/MDI/fix_mdi_qm.cpp | 1 - src/MDI/mdi_plugin.cpp | 5 ++++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 12bd6938aa..25e6870bd8 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -358,7 +358,6 @@ void FixMDIQM::post_force(int vflag) fqm[i][2] = buf3[3 * index + 2] * mdi2lmp_force; } - // optionally add forces to owned atoms // use atomID of local atoms to index into ordered buf3 diff --git a/src/MDI/mdi_plugin.cpp b/src/MDI/mdi_plugin.cpp index ad6241077e..62468ca05d 100644 --- a/src/MDI/mdi_plugin.cpp +++ b/src/MDI/mdi_plugin.cpp @@ -86,8 +86,9 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp) plugin_args[0] = 0; strcat(plugin_args, "-mdi \""); strcat(plugin_args, mdi_arg); + strcat(plugin_args, "\""); if (infile_arg) { - strcat(plugin_args, "\" -in "); + strcat(plugin_args, " -in "); strcat(plugin_args, infile_arg); } if (extra_arg) { @@ -95,6 +96,8 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp) strcat(plugin_args, extra_arg); } + printf("PLUGIN ARGS %s\n",plugin_args); + // launch the MDI plugin library // path for lib was specified in -mdi command-line arg when LAMMPS started // this calls back to plugin_wrapper, which must issue MDI EXIT at end From abb27ad1a5e4e42a92769e5eee68f90cc3d1f83c Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 20 Jul 2022 16:29:24 -0600 Subject: [PATCH 03/71] remove debug line --- src/MDI/mdi_plugin.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/MDI/mdi_plugin.cpp b/src/MDI/mdi_plugin.cpp index 62468ca05d..4bd917b7d7 100644 --- a/src/MDI/mdi_plugin.cpp +++ b/src/MDI/mdi_plugin.cpp @@ -96,8 +96,6 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp) strcat(plugin_args, extra_arg); } - printf("PLUGIN ARGS %s\n",plugin_args); - // launch the MDI plugin library // path for lib was specified in -mdi command-line arg when LAMMPS started // this calls back to plugin_wrapper, which must issue MDI EXIT at end From 1777f16d13e4c40831882587f92edbc57a5eab97 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 21 Jul 2022 17:03:13 -0600 Subject: [PATCH 04/71] debug info --- src/MDI/fix_mdi_qm.cpp | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 25e6870bd8..535359f069 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -348,6 +348,8 @@ void FixMDIQM::post_force(int vflag) if (ierr) error->all(FLERR, "MDI: f; + printf("LMP FORCE: %g %g %g: %g %g %g\n",f[0][0],f[0][1],f[0][2],f[1][0],f[1][1],f[1][2]); + // optionally request stress tensor from MDI engine, convert to virial // qm_virial = fix output for global QM virial From fc596c03ec8be9bf6f34e32900e80579e71e02fc Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 22 Jul 2022 14:22:34 -0600 Subject: [PATCH 05/71] more docs, less debug --- examples/mdi/LATTE/README | 78 +++++++++++++++++++++++++++++++++++++++ examples/mdi/README | 39 +++++++++++--------- 2 files changed, 100 insertions(+), 17 deletions(-) create mode 100644 examples/mdi/LATTE/README diff --git a/examples/mdi/LATTE/README b/examples/mdi/LATTE/README new file mode 100644 index 0000000000..1102bff720 --- /dev/null +++ b/examples/mdi/LATTE/README @@ -0,0 +1,78 @@ +Examples in this directoy use LAMMPS as an MDI driver code and the +LATTE tight-binding code as an MDI engine to perform ab initio MD and +evaluate the energy/forces/virial for a series of MD snapshots or +conformations with LATTE. + +Talk about LATTE package and fix latte command + +--------- + +Build LAMMPS with MDI support via the MDI package: + +% cd lammps/lib/mdi +% python Install.py -m mpi # creates libmdi.a (not shared) +% cd lammps/src +% make yes-mdi +% make mpi # builds LAMMPS with MDI + +--------- + +Build LATTE in its own Git repo: + + +cd latte/git + cp makefiles/makefile.CHOICES.mdi makefile.CHOICES + toggle settings: + MAKELIB = OFF + SHARED = ON + MDI = ON + for MDI, also need to set MDI_PATH to mdi/git/build/MDI_Library + also commented out some LIB lines for Cuda + then just type "make" + produces exe = LATTE_DOUBLE and libfile = liblatte_mdi.so + the exe is not the non-MDI LATTE main, but a new one that goes into engine mode + +--------- + +copy lmp_mpi and LATTE_DOUBLE into this dir +set LD_LIB_PATH to ~/latte/git for liblatte_mdi.so file in plugin mode +LATTE always uses in.latte as input file, contains no element info +LATTE always uses latte.in + +this version of LATTE does not use MPI, only OpenMP or GPU +run LATTE with OpenMP: setenv OMP_NUM_THREADS max-core-count + +--------- + +Run AIMD test problem: + +build LAMMPS with molecule package +LAMMPS uses in.mdi.aimd or in.mdi.aimd.plugin + +++ Run with MPI: 1 proc each + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \ + -log log.aimd.driver.mpi.1 -in in.mdi.aimd : \ + -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" \ + -log log.aimd.driver.plugin.1 -in in.mdi.aimd.plugin + +--------- + +Run sequence of configs: + +++ Run with MPI: 1 proc each + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \ + -log log.series.driver.mpi.1 -in in.series.driver : \ + -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" \ + -log log.series.driver.plugin.1 -in in.series.driver.plugin diff --git a/examples/mdi/README b/examples/mdi/README index c6267a7abb..5f43f9df03 100644 --- a/examples/mdi/README +++ b/examples/mdi/README @@ -2,15 +2,14 @@ These are examples that work the MDI package in LAMMPS which uses the MolSSI MDI library for coupling codes together and communicating between them with MDI messages. -Within the MDI context, one code is the driver and another code is -the engine. The 2 codes can be written in any language; C++ (LAMMPS) -and Python are illustrated here. The 2 codes can each be stand-alone -codes, in which case they can be run on different numbers of processors. -The 2 -codes can communicate either via TCP (sockets) or via MPI. For the -TCP case, the driver and engine need to be launched separately, -e.g. in 2 windows on your desktop machine. For the MPI case, a single -mpirun command launches both codes. +Within the MDI context, one code is the driver and another code is the +engine. The 2 codes can be written in any language; C++ (LAMMPS) and +Python are illustrated here. The 2 codes can each be stand-alone +codes, in which case they can be run on different numbers of +processors. The 2 codes can communicate either via TCP (sockets) or +via MPI. For the TCP case, the driver and engine need to be launched +separately, e.g. in 2 windows on your desktop machine. For the MPI +case, a single mpirun command launches both codes. Alternatively the engine code can be a plugin library which the driver code loads, in which case the driver and engine run on the same @@ -19,13 +18,19 @@ processors. LAMMPS supports operating in all these MDI modes. It can be an engine operating either as a stand-alone code or as a plugin. It can also be a driver and couple to an engine that is either a stand-alone code or -a plugin. Examples for all these use cases are in this directory. -The Run.sh file shows how run in all the modes. Type "sh Run.sh" -to try them all out. +a plugin. -To use LAMMPS as a plugin engine, you must build it as a shared -library. Something like this with make, which also builds the normal -LAMMPS executable lmp_mpi: +Examples for all these use cases, using LAMMPS as a driver and as an +engine are in this directory. The Run.sh file shows how run in all +the modes. Type "sh Run.sh" to try them all out. + +Examples for using LAMMPS as a driver with the tight-binding code LATTE +are in the LATTE sub-directory. See its README file for more info. + +Note that to use LAMMPS as a plugin engine for some the examples in +this dir, you must build it as a shared library. Something like this +with traditional make, which also builds the normal LAMMPS executable +lmp_mpi: cd src make yes-mdi @@ -39,9 +44,9 @@ Python/mpi4py are using same the same version of MPI. You will also need MDI installed in your Python. You cannot use the LAMMPS build of the MDI library for this, b/c LAMMPS builds MDI as a -static library, not shared, which Python requires. +static library, while Python requires a shared library. -You can install MDI in your Python via conda: +Instead you can install MDI in your Python via conda: % conda install -c conda-forge pymdi=1.4.1 From f370a9a58ae470b59736c29435cfde573a950db4 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 22 Jul 2022 14:23:12 -0600 Subject: [PATCH 06/71] less debug --- src/MDI/fix_mdi_qm.cpp | 7 ------- 1 file changed, 7 deletions(-) diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 535359f069..25e6870bd8 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -348,8 +348,6 @@ void FixMDIQM::post_force(int vflag) if (ierr) error->all(FLERR, "MDI: f; - printf("LMP FORCE: %g %g %g: %g %g %g\n",f[0][0],f[0][1],f[0][2],f[1][0],f[1][1],f[1][2]); - // optionally request stress tensor from MDI engine, convert to virial // qm_virial = fix output for global QM virial From 822fae05a28db4ff28bf301f8f7d0e1c111df8ef Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 22 Jul 2022 17:47:46 -0600 Subject: [PATCH 07/71] more edits --- examples/mdi/LATTE/README | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/examples/mdi/LATTE/README b/examples/mdi/LATTE/README index 1102bff720..8955ec1a75 100644 --- a/examples/mdi/LATTE/README +++ b/examples/mdi/LATTE/README @@ -32,6 +32,10 @@ cd latte/git produces exe = LATTE_DOUBLE and libfile = liblatte_mdi.so the exe is not the non-MDI LATTE main, but a new one that goes into engine mode +for building with fix latte: + +cmake -D PKG_MOLECULE=yes -D PKG_LATTE=yes -D USE_INTERNAL_LINALG=on ../cmake + --------- copy lmp_mpi and LATTE_DOUBLE into this dir @@ -55,6 +59,10 @@ mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \ -log log.aimd.driver.mpi.1 -in in.mdi.aimd : \ -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI" +mpirun -np 1 valgrind lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \ + -log log.aimd.driver.mpi.1 -in in.mdi.aimd : \ + -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI" + ++ Run in plugin mode: 1 proc lmp_mpi -mdi \ From 925196a24fec54926cf6fe1c29f1797ef4afb463 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 27 Jul 2022 09:38:23 -0600 Subject: [PATCH 08/71] virial adjustments for MDI stress --- examples/mdi/LATTE/README | 49 +++++++++++---------------------------- src/MDI/fix_mdi_qm.cpp | 9 +++---- src/MDI/mdi_engine.cpp | 5 ++++ 3 files changed, 23 insertions(+), 40 deletions(-) diff --git a/examples/mdi/LATTE/README b/examples/mdi/LATTE/README index 8955ec1a75..34c9e20330 100644 --- a/examples/mdi/LATTE/README +++ b/examples/mdi/LATTE/README @@ -1,4 +1,4 @@ -Examples in this directoy use LAMMPS as an MDI driver code and the +Examples in this directory use LAMMPS as an MDI driver code and the LATTE tight-binding code as an MDI engine to perform ab initio MD and evaluate the energy/forces/virial for a series of MD snapshots or conformations with LATTE. @@ -7,41 +7,8 @@ Talk about LATTE package and fix latte command --------- -Build LAMMPS with MDI support via the MDI package: - -% cd lammps/lib/mdi -% python Install.py -m mpi # creates libmdi.a (not shared) -% cd lammps/src -% make yes-mdi -% make mpi # builds LAMMPS with MDI - ---------- - -Build LATTE in its own Git repo: - - -cd latte/git - cp makefiles/makefile.CHOICES.mdi makefile.CHOICES - toggle settings: - MAKELIB = OFF - SHARED = ON - MDI = ON - for MDI, also need to set MDI_PATH to mdi/git/build/MDI_Library - also commented out some LIB lines for Cuda - then just type "make" - produces exe = LATTE_DOUBLE and libfile = liblatte_mdi.so - the exe is not the non-MDI LATTE main, but a new one that goes into engine mode - -for building with fix latte: - -cmake -D PKG_MOLECULE=yes -D PKG_LATTE=yes -D USE_INTERNAL_LINALG=on ../cmake - ---------- - copy lmp_mpi and LATTE_DOUBLE into this dir -set LD_LIB_PATH to ~/latte/git for liblatte_mdi.so file in plugin mode -LATTE always uses in.latte as input file, contains no element info -LATTE always uses latte.in +LATTE always uses latte.in as input file, contains no element info this version of LATTE does not use MPI, only OpenMP or GPU run LATTE with OpenMP: setenv OMP_NUM_THREADS max-core-count @@ -59,7 +26,9 @@ mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \ -log log.aimd.driver.mpi.1 -in in.mdi.aimd : \ -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI" -mpirun -np 1 valgrind lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \ +++ Run with MPI: 2 procs for LAMMPS, 1 for LATTE + +mpirun -np 2 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \ -log log.aimd.driver.mpi.1 -in in.mdi.aimd : \ -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI" @@ -69,6 +38,14 @@ lmp_mpi -mdi \ "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \ -log log.aimd.driver.plugin.1 -in in.mdi.aimd.plugin +mpirun -np 2 lmp_mpi -mdi \ + "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \ + -log log.aimd.driver.plugin.1 -in in.mdi.aimd.plugin + +++ Run with fix latte: 1 proc + +lmp_mpi < in.aimd + --------- Run sequence of configs: diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 25e6870bd8..d5e60c11e0 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -371,7 +371,8 @@ void FixMDIQM::post_force(int vflag) } } - // optionally request stress tensor from MDI engine, convert to virial + // optionally request stress tensor from MDI engine, convert to 6-value virial + // MDI defines virial tensor as intensive (divided by volume), LAMMPS does not // qm_virial = fix output for global QM virial if (virialflag) { @@ -607,18 +608,18 @@ void FixMDIQM::unit_conversions() mdi2lmp_force = angstrom_to_bohr / ev_to_hartree; } - // pressure or stress units = force/area = energy/volume + // stress units = force/area = energy/volume mdi2lmp_pressure = 1.0; lmp2mdi_pressure = 1.0; if (lmpunits == REAL) { lmp2mdi_pressure = (kelvin_to_hartree / force->boltz) / - (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr) / force->nktv2p; + (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr); mdi2lmp_pressure = 1.0 / lmp2mdi_pressure; } else if (lmpunits == METAL) { lmp2mdi_pressure = - ev_to_hartree / (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr) / force->nktv2p; + ev_to_hartree / (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr); mdi2lmp_pressure = 1.0 / lmp2mdi_pressure; } } diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp index 91774659ff..aeb18e856c 100644 --- a/src/MDI/mdi_engine.cpp +++ b/src/MDI/mdi_engine.cpp @@ -1493,6 +1493,9 @@ void MDIEngine::send_pe() /* ---------------------------------------------------------------------- Date: Wed, 27 Jul 2022 13:17:18 -0600 Subject: [PATCH 09/71] new examples/QM/LATTE dir with examples --- examples/QM/LATTE/2uo2.lmp | 24 + examples/QM/LATTE/3uo2.lmp | 27 + examples/QM/LATTE/4uo2.lmp | 30 + examples/QM/LATTE/README | 130 ++ examples/QM/LATTE/bondints.table | 1384 +++++++++++++++++ examples/QM/LATTE/electrons.dat | 15 + examples/QM/LATTE/in.aimd.fixlatte | 27 + examples/QM/LATTE/in.aimd.mdi | 26 + examples/QM/LATTE/in.aimd.mdi.plugin | 27 + examples/QM/LATTE/in.series.mdi | 37 + examples/QM/LATTE/in.series.mdi.plugin | 32 + examples/QM/LATTE/latte.in | 67 + examples/QM/LATTE/log.aimd.mdi.lammps.1 | 100 ++ examples/QM/LATTE/log.aimd.mdi.lammps.2 | 102 ++ .../QM/LATTE/log.aimd.mdi.plugin.lammps.1 | 100 ++ examples/QM/LATTE/log.series.mdi.lammps.1 | 255 +++ examples/QM/LATTE/log.series.mdi.lammps.2 | 166 ++ examples/QM/LATTE/log.series.mdi.plugin.1 | 78 + examples/QM/LATTE/ppots.dftb | 178 +++ examples/README | 3 + examples/mdi/LATTE/README | 63 - examples/mdi/README | 3 + src/MDI/fix_mdi_qm.cpp | 25 +- 23 files changed, 2826 insertions(+), 73 deletions(-) create mode 100644 examples/QM/LATTE/2uo2.lmp create mode 100644 examples/QM/LATTE/3uo2.lmp create mode 100644 examples/QM/LATTE/4uo2.lmp create mode 100644 examples/QM/LATTE/README create mode 100644 examples/QM/LATTE/bondints.table create mode 100644 examples/QM/LATTE/electrons.dat create mode 100644 examples/QM/LATTE/in.aimd.fixlatte create mode 100644 examples/QM/LATTE/in.aimd.mdi create mode 100644 examples/QM/LATTE/in.aimd.mdi.plugin create mode 100644 examples/QM/LATTE/in.series.mdi create mode 100644 examples/QM/LATTE/in.series.mdi.plugin create mode 100755 examples/QM/LATTE/latte.in create mode 100644 examples/QM/LATTE/log.aimd.mdi.lammps.1 create mode 100644 examples/QM/LATTE/log.aimd.mdi.lammps.2 create mode 100644 examples/QM/LATTE/log.aimd.mdi.plugin.lammps.1 create mode 100644 examples/QM/LATTE/log.series.mdi.lammps.1 create mode 100644 examples/QM/LATTE/log.series.mdi.lammps.2 create mode 100644 examples/QM/LATTE/log.series.mdi.plugin.1 create mode 100644 examples/QM/LATTE/ppots.dftb delete mode 100644 examples/mdi/LATTE/README diff --git a/examples/QM/LATTE/2uo2.lmp b/examples/QM/LATTE/2uo2.lmp new file mode 100644 index 0000000000..e879f20a19 --- /dev/null +++ b/examples/QM/LATTE/2uo2.lmp @@ -0,0 +1,24 @@ + LAMMPS Description + + 6 atoms + + 2 atom types + + 0.0000000000000000 10.800000000000001 xlo xhi + 0.0000000000000000 5.4000000000000004 ylo yhi + 0.0000000000000000 5.4000000000000004 zlo zhi + 3.3065463576978537E-016 3.3065463576978537E-016 3.3065463576978537E-016 xy xz yz + + Masses + + 1 238.05078125000000 + 2 15.994915008544922 + + Atoms + + 1 1 1 0.0 2.70000 8.10000 0.00000 + 2 1 2 0.0 1.35000 9.45000 1.35000 + 3 1 2 0.0 4.05000 9.45000 1.35000 + 4 1 1 0.0 2.70000 10.80000 2.70000 + 5 1 2 0.0 1.35000 12.15000 4.05000 + 6 1 2 0.0 4.05000 12.15000 4.05000 diff --git a/examples/QM/LATTE/3uo2.lmp b/examples/QM/LATTE/3uo2.lmp new file mode 100644 index 0000000000..bbbab023fc --- /dev/null +++ b/examples/QM/LATTE/3uo2.lmp @@ -0,0 +1,27 @@ + LAMMPS Description + + 9 atoms + + 2 atom types + + 0.0000000000000000 16.199999999999999 xlo xhi + 0.0000000000000000 5.4000000000000004 ylo yhi + 0.0000000000000000 5.4000000000000004 zlo zhi + 3.3065463576978537E-016 3.3065463576978537E-016 3.3065463576978537E-016 xy xz yz + + Masses + + 1 238.05078125000000 + 2 15.994915008544922 + + Atoms + + 1 1 1 0.0 2.70000 8.10000 0.00000 + 2 1 2 0.0 1.35000 9.45000 1.35000 + 3 1 2 0.0 4.05000 9.45000 1.35000 + 4 1 1 0.0 2.70000 10.80000 2.70000 + 5 1 2 0.0 1.35000 12.15000 4.05000 + 6 1 2 0.0 4.05000 12.15000 4.05000 + 7 1 1 0.0 2.70000 13.50000 5.40000 + 8 1 2 0.0 1.35000 14.85000 6.75000 + 9 1 2 0.0 4.05000 14.85000 6.75000 diff --git a/examples/QM/LATTE/4uo2.lmp b/examples/QM/LATTE/4uo2.lmp new file mode 100644 index 0000000000..67cd351d9d --- /dev/null +++ b/examples/QM/LATTE/4uo2.lmp @@ -0,0 +1,30 @@ + LAMMPS Description + + 12 atoms + + 2 atom types + + 0.0000000000000000 10.800000000000001 xlo xhi + 0.0000000000000000 10.800000000000001 ylo yhi + 0.0000000000000000 5.4000000000000004 zlo zhi + 6.6130927153957075E-016 3.3065463576978537E-016 3.3065463576978537E-016 xy xz yz + + Masses + + 1 238.05078125000000 + 2 15.994915008544922 + + Atoms + + 1 1 1 0.0 2.70000 8.10000 0.00000 + 2 1 2 0.0 1.35000 9.45000 1.35000 + 3 1 2 0.0 4.05000 9.45000 1.35000 + 4 1 1 0.0 5.40000 8.10000 2.70000 + 5 1 2 0.0 4.05000 9.45000 4.05000 + 6 1 2 0.0 6.75000 9.45000 4.05000 + 7 1 1 0.0 2.70000 10.80000 2.70000 + 8 1 2 0.0 1.35000 12.15000 4.05000 + 9 1 2 0.0 4.05000 12.15000 4.05000 + 10 1 1 0.0 5.40000 10.80000 5.40000 + 11 1 2 0.0 4.05000 12.15000 6.75000 + 12 1 2 0.0 6.75000 12.15000 6.75000 diff --git a/examples/QM/LATTE/README b/examples/QM/LATTE/README new file mode 100644 index 0000000000..81fd6d614a --- /dev/null +++ b/examples/QM/LATTE/README @@ -0,0 +1,130 @@ +LATTE is a semi-empirical tight-binding quantum code, developed +primarily at Los Alamos National Labs. + +See these links: + + https://www.osti.gov/biblio/1526907-los-alamos-transferable-tight-binding-energetics-latte-version + https://github.com/lanl/LATTE + +LAMMPS has 2 ways of working with LATTE: + +(1) Via its LATTE package and the fix latte command + must run LAMMPS on a single processor, it calls LATTE as a library + +(2) Via its MDI package and the code-coupling MDI library + (a) can run LAMMPS and LATTE as stand-alone codes + LAMMPS can be run on any number of procs + LATTE must run on a single proc, but can use OpenMP + (b) can run LAMMPS with LATTE as a plug-in library + must run LAMMPS on a single processor + +Examples for use case (1) are in the examples/latte dir. Use case (2) +is illustrated in this dir. + +NOTE: If you compare MDI runs in this dir to similar fix latte runs in +examples/latte, the answers for energy and virial will be differnt. +This is b/c the version of LATTE used by the fix latte command within +the LATTE package is older than the version of LATTE used here which +now has MDI support. + +------------------ +Building 3 codes needed to run these examples + +(1) Download and build MDI + +% git clone git@github.com:MolSSI-MDI/MDI_Library.git mdi +% cd mdi +% mkdir build; cd build +% cmake .. # includes support for all langauges (incl Fortran, Python) +% make + +(2) Download and build LATTE with MDI support + +% git clone git@github.com:lanl/LATTE.git latte +% cd latte +% cp makefiles/makefile.CHOICES.mdi makefile.CHOICES # so can now edit +% edit makefile.CHOICES settings to have these settings: + MAKELIB = OFF, SHARED = ON, MDI = ON + MDI_PATH must point to CMake build of MDI in (1), + e.g. /home/sjplimp/mdi/build/MDI_Library +% make clean +% make # creates liblatte.so and LATTE_DOUBLE with support for MDI + +(3) Build LAMMPS with its MDI package + also with the MOLECULE package for these example scripts + +% cd lammps +% mkdir build; cd build +% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake +% make + +(4) Copy LAMMPS and LATTE files into this dir + +Copy the LAMMPS executable (e.g. lmp_mpi) into this dir. +Copy the LATTE executabe (LATTE_DOUBLE) into this dir. +The run commands below assume you have done this. + +------------------ +Notes on LATTE usage + +By default LATTE reads the latte.in file for its parameters. That +file specifies other files LATTE will read. With MDI, the driver code +(e.g. LAMMPS) can use the >FNAME command to specify an alternate +filename to use instead of latte.in. + +By default LATTE writes out a log.latte file with info about its +calculations. An "OUTFILE= logfile" setting in latte.in can rename +this file. + +This version of LATTE can only run on a single processor in an MPI +context. However LATTE can use OpenMP for parallelism, so that it +effectively runs on more cores. See instructions below for how to do +this. + +--------- +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.mdi -log log.aimd.mdi.lammps.1 : \ + -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.mdi -log log.aimd.mdi.lammps.2 : \ + -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.mdi.plugin -log log.aimd.mdi.plugin.lammps.1 + +NOTE: The -plugin_path setting needs to point to where you built LATTE +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.mdi -log log.series.mdi.lammps.1 : \ + -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.mdi -log log.series.mdi.lammps.2 : \ + -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.mdi.plugin -log log.series.mdi.plugin.1 + +NOTE: The -plugin_path setting needs to point to where you built LATTE +in step (2). diff --git a/examples/QM/LATTE/bondints.table b/examples/QM/LATTE/bondints.table new file mode 100644 index 0000000000..568da2e1c2 --- /dev/null +++ b/examples/QM/LATTE/bondints.table @@ -0,0 +1,1384 @@ + Noint= 31 + U U sss + 41 + 0.200000 0.973630 -13.481772 + 0.400000 0.905246 -9.285695 + 0.600000 0.815561 -5.700568 + 0.800000 0.720128 -3.638461 + 1.000000 0.626372 -2.259606 + 1.200000 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0.085280 + 1.300000 0.238701 -0.692639 + 1.400000 0.257190 -1.303589 + 1.500000 0.268990 -1.762264 + 1.600000 0.274634 -2.087712 + 1.700000 0.274855 -2.300451 + 1.800000 0.270489 -2.420344 + 1.900000 0.262393 -2.465651 + 2.000000 0.251395 -2.452481 + 2.100000 0.238254 -2.394575 + 2.200000 0.223640 -2.303553 + 2.300000 0.208131 -2.188938 + 2.400000 0.192208 -2.058568 + 2.500000 0.176264 -1.918702 + 2.600000 0.160610 -1.774346 + 2.700000 0.145486 -1.629472 + 2.800000 0.131069 -1.487021 + 2.900000 0.117485 -1.349331 + 3.000000 0.104812 -1.217955 + 3.100000 0.093095 -1.094061 + 3.200000 0.082348 -0.978331 + 3.300000 0.072561 -0.871145 + 3.400000 0.063705 -0.772613 + 3.500000 0.055742 -0.682625 + 3.600000 0.048618 -0.600991 + 3.700000 0.042279 -0.527329 + 3.800000 0.036664 -0.461206 + 3.900000 0.031711 -0.402184 + 4.000000 0.027359 -0.349694 + 4.100000 0.023551 -0.303271 + 4.200000 0.020228 -0.262427 + 4.300000 0.017339 -0.226644 + 4.400000 0.014834 -0.195541 + 4.500000 0.012667 -0.168711 + 4.600000 0.010798 -0.145826 + 4.700000 0.009190 -0.126615 + 4.800000 0.007809 -0.110778 + 4.900000 0.006625 -0.097716 + H U sds + 49 + 0.100000 -0.008113 0.100165 + 0.200000 -0.031995 0.424334 + 0.300000 -0.070225 1.021624 + 0.400000 -0.120280 1.901260 + 0.500000 -0.178432 2.983728 + 0.600000 -0.240000 4.116919 + 0.700000 -0.300040 5.138870 + 0.800000 -0.354161 5.940191 + 0.900000 -0.399089 6.482432 + 1.000000 -0.432859 6.778601 + 1.100000 -0.454733 6.866221 + 1.200000 -0.464976 6.789431 + 1.300000 -0.464600 6.589673 + 1.400000 -0.455103 6.302184 + 1.500000 -0.438230 5.955293 + 1.600000 -0.415774 5.571286 + 1.700000 -0.389437 5.167279 + 1.800000 -0.360733 4.756360 + 1.900000 -0.330937 4.348407 + 2.000000 -0.301072 3.950848 + 2.100000 -0.271924 3.569181 + 2.200000 -0.244060 3.207379 + 2.300000 -0.217863 2.868080 + 2.400000 -0.193567 2.553054 + 2.500000 -0.171282 2.263062 + 2.600000 -0.151031 1.998268 + 2.700000 -0.132766 1.758264 + 2.800000 -0.116397 1.542096 + 2.900000 -0.101800 1.348624 + 3.000000 -0.088837 1.176348 + 3.100000 -0.077362 1.023692 + 3.200000 -0.067231 0.888996 + 3.300000 -0.058305 0.770572 + 3.400000 -0.050453 0.666761 + 3.500000 -0.043558 0.575983 + 3.600000 -0.037511 0.496771 + 3.700000 -0.032215 0.427736 + 3.800000 -0.027586 0.367707 + 3.900000 -0.023547 0.315489 + 4.000000 -0.020030 0.270182 + 4.100000 -0.016976 0.230834 + 4.200000 -0.014331 0.196738 + 4.300000 -0.012048 0.167241 + 4.400000 -0.010083 0.141744 + 4.500000 -0.008400 0.119785 + 4.600000 -0.006964 0.100927 + 4.700000 -0.005744 0.084927 + 4.800000 -0.004711 0.071484 + 4.900000 -0.003843 0.060355 + H U sfs + 49 + 0.100000 -0.001895 0.224902 + 0.200000 -0.013519 1.639295 + 0.300000 -0.038176 4.378693 + 0.400000 -0.072176 7.207535 + 0.500000 -0.109097 8.968192 + 0.600000 -0.143707 9.490597 + 0.700000 -0.172979 9.170401 + 0.800000 -0.195415 8.422659 + 0.900000 -0.210409 7.522261 + 1.000000 -0.218070 6.620203 + 1.100000 -0.219138 5.783562 + 1.200000 -0.214784 5.032474 + 1.300000 -0.206330 4.367482 + 1.400000 -0.195031 3.783716 + 1.500000 -0.181954 3.275434 + 1.600000 -0.167943 2.835916 + 1.700000 -0.153632 2.457542 + 1.800000 -0.139481 2.132148 + 1.900000 -0.125807 1.852088 + 2.000000 -0.112819 1.610533 + 2.100000 -0.100647 1.401631 + 2.200000 -0.089362 1.220376 + 2.300000 -0.078995 1.062686 + 2.400000 -0.069548 0.925051 + 2.500000 -0.061002 0.804668 + 2.600000 -0.053321 0.699142 + 2.700000 -0.046459 0.606569 + 2.800000 -0.040359 0.525370 + 2.900000 -0.034963 0.454240 + 3.000000 -0.030206 0.392007 + 3.100000 -0.026027 0.337639 + 3.200000 -0.022363 0.290291 + 3.300000 -0.019157 0.249093 + 3.400000 -0.016356 0.213337 + 3.500000 -0.013910 0.182343 + 3.600000 -0.011776 0.155513 + 3.700000 -0.009917 0.132329 + 3.800000 -0.008299 0.112247 + 3.900000 -0.006894 0.094913 + 4.000000 -0.005677 0.079920 + 4.100000 -0.004626 0.066940 + 4.200000 -0.003721 0.055674 + 4.300000 -0.002948 0.045906 + 4.400000 -0.002290 0.037361 + 4.500000 -0.001734 0.029905 + 4.600000 -0.001269 0.023293 + 4.700000 -0.000883 0.017442 + 4.800000 -0.000567 0.012300 + 4.900000 -0.000312 0.007973 diff --git a/examples/QM/LATTE/electrons.dat b/examples/QM/LATTE/electrons.dat new file mode 100644 index 0000000000..a7ef400ed6 --- /dev/null +++ b/examples/QM/LATTE/electrons.dat @@ -0,0 +1,15 @@ +Noelem= 2 +Element basis Numel Es Ep Ed Ef Mass HubbardU Wss Wpp Wdd Wff +U sdf 6.0 -4.08 0.0 0.816 -0.586 238.05078 9.0 0.0 0.0 0.0 0.0 +O sp 6.0 -23.77 -8.85 0.0 0.0 15.994915 12.2 0.0 0.0 0.0 0.0 + + +W spd 6.0 -4.52 0.53 -2.91 0.0 183.84 7.048 0.0 0.0 0.0 0.0 +Mo sd 6.0 -3.29 0.0 -1.98 0.0 95.95 6.48 0.0 0.0 0.0 0.0 +S sp 6.0 -14.00 -3.97 0.0 0.0 32.06 8.28 0.0 -0.4278 0.0 0.0 + + +N sp 5.000000 -18.543798 -7.862407 0.000000 0.000000 14.006700 17.053958 0.000000 -0.6934 0.000000 0.000000 +H s 1.000000 -6.237968 0.000000 0.000000 0.000000 1.007900 13.684855 -2.23400 0.000000 0.000000 0.000000 +C sp 4.000000 -13.736556 -4.748938 0.000000 0.000000 12.010000 10.522540 0.000000 -0.618100 0.000000 0.000000 +O sp 6.000000 -23.833752 -9.645001 0.000000 0.000000 15.999400 14.443874 0.000000 -0.757650 0.000000 0.000000 diff --git a/examples/QM/LATTE/in.aimd.fixlatte b/examples/QM/LATTE/in.aimd.fixlatte new file mode 100644 index 0000000000..83e77270e2 --- /dev/null +++ b/examples/QM/LATTE/in.aimd.fixlatte @@ -0,0 +1,27 @@ +# AIMD test of two UO2 molecules with LATTE with fix latte + +units metal +atom_style full +atom_modify sort 0 0.0 + +read_data 2uo2.lmp + +velocity all create 300.0 87287 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all latte NULL +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press +thermo 1 + +dump 1 all custom 1 dump.aimd & + id type x y z vx vy vz fx fy fz + +run 20 diff --git a/examples/QM/LATTE/in.aimd.mdi b/examples/QM/LATTE/in.aimd.mdi new file mode 100644 index 0000000000..f158065997 --- /dev/null +++ b/examples/QM/LATTE/in.aimd.mdi @@ -0,0 +1,26 @@ +# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode + +units metal +atom_style full +atom_modify sort 0 0.0 + +read_data 2uo2.lmp + +velocity all create 300.0 87287 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements 92 8 + +thermo_style custom step temp pe etotal press +thermo 1 + +dump 1 all custom 1 dump.aimd.mdi & + id type x y z vx vy vz fx fy fz + +run 20 diff --git a/examples/QM/LATTE/in.aimd.mdi.plugin b/examples/QM/LATTE/in.aimd.mdi.plugin new file mode 100644 index 0000000000..93f9374f42 --- /dev/null +++ b/examples/QM/LATTE/in.aimd.mdi.plugin @@ -0,0 +1,27 @@ +# AIMD test of two UO2 molecules with LATTE in MDI plugin mode + +units metal +atom_style full +atom_modify sort 0 0.0 + +read_data 2uo2.lmp + +velocity all create 300.0 87287 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements 92 8 + +thermo_style custom step temp pe etotal press +thermo 1 + +dump 1 all custom 1 dump.aimd.mdi.plugin & + id type x y z vx vy vz fx fy fz + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" & + command "run 20" diff --git a/examples/QM/LATTE/in.series.mdi b/examples/QM/LATTE/in.series.mdi new file mode 100644 index 0000000000..60943e03d8 --- /dev/null +++ b/examples/QM/LATTE/in.series.mdi @@ -0,0 +1,37 @@ +# Series of single-point calcs of 2,3,4 UO2 molecules +# with LATTE in MDI stand-alone mode + +variable files index 2uo2 3uo2 4uo2 + +mdi connect + +label LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + timestep 0.001 + + fix 1 all mdi/qm virial yes elements 92 8 connect no + + thermo_style custom step temp pe etotal press + thermo 1 + + run 0 + + write_dump all custom dump.series.${files} & + id type x y z fx fy fz modify sort id + + clear + +next files + +jump SELF LOOP + +mdi exit diff --git a/examples/QM/LATTE/in.series.mdi.plugin b/examples/QM/LATTE/in.series.mdi.plugin new file mode 100644 index 0000000000..0985503746 --- /dev/null +++ b/examples/QM/LATTE/in.series.mdi.plugin @@ -0,0 +1,32 @@ +# Series of single-point calcs of 2,3,4 UO2 molecules +# with LATTE in MDI plugin mode + +variable files index 2uo2 3uo2 4uo2 + +label LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + fix 1 all mdi/qm virial yes elements 92 8 + + thermo_style custom step temp pe etotal press + thermo 1 + + mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" & + command "run 0" + + write_dump all custom dump.series.plugin.${files} & + id type x y z fx fy fz modify sort id + + clear + +next files + +jump SELF LOOP diff --git a/examples/QM/LATTE/latte.in b/examples/QM/LATTE/latte.in new file mode 100755 index 0000000000..5786bb6588 --- /dev/null +++ b/examples/QM/LATTE/latte.in @@ -0,0 +1,67 @@ +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + PARAMPATH= './' + SCLTYPE= TABLE + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 1.0 + NORECS= 5 + ENTROPYKIND= 1 + PPOTON= 2 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-12 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.05 SPINMIX= 0.05 MDMIX= 0.05 + #QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 + #DOKERNEL= T +} + +MDCONTROL{ +MAXITER= 2000 +UDNEIGH= 1 +DT= 0.5 +TEMPERATURE= 1.0e-10 RNDIST= GAUSSIAN SEEDINIT= UNIFORM +DUMPFREQ= 250 +RSFREQ= 500 +WRTFREQ= 1 +TOINITTEMP5= 1 +THERMPER= 500 +THERMRUN= 50000 +NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 +PTARGET= 0.0 NPTTYPE= ISO +SHOCKON= 0 +SHOCKSTART= 100000 +SHOCKDIR= 1 +UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 +MDADAPT= 0 +GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} diff --git a/examples/QM/LATTE/log.aimd.mdi.lammps.1 b/examples/QM/LATTE/log.aimd.mdi.lammps.1 new file mode 100644 index 0000000000..a9cda0b8b4 --- /dev/null +++ b/examples/QM/LATTE/log.aimd.mdi.lammps.1 @@ -0,0 +1,100 @@ +LAMMPS (23 Jun 2022) +# 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 = 0.004 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.mdi 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. (../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 3.33709 on 1 procs for 20 steps with 6 atoms + +Performance: 0.129 ns/day, 185.394 hours/ns, 5.993 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 8.02e-07 | 8.02e-07 | 8.02e-07 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 4.5469e-05 | 4.5469e-05 | 4.5469e-05 | 0.0 | 0.00 +Output | 0.00079115 | 0.00079115 | 0.00079115 | 0.0 | 0.02 +Modify | 3.3362 | 3.3362 | 3.3362 | 0.0 | 99.97 +Other | | 1.728e-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.aimd.mdi.lammps.2 b/examples/QM/LATTE/log.aimd.mdi.lammps.2 new file mode 100644 index 0000000000..476a000d51 --- /dev/null +++ b/examples/QM/LATTE/log.aimd.mdi.lammps.2 @@ -0,0 +1,102 @@ +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode + +units metal +atom_style full +atom_modify sort 0 0.0 + +read_data 2uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 2 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 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.mdi 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 25.1385 on 2 procs for 20 steps with 6 atoms + +Performance: 0.017 ns/day, 1396.581 hours/ns, 0.796 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 | 9.94e-07 | 1.4045e-06 | 1.815e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.6802e-05 | 2.4755e-05 | 3.2708e-05 | 0.0 | 0.00 +Output | 0.001682 | 0.0018221 | 0.0019621 | 0.3 | 0.01 +Modify | 25.136 | 25.136 | 25.136 | 0.0 | 99.99 +Other | | 0.0002258 | | | 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.aimd.mdi.plugin.lammps.1 b/examples/QM/LATTE/log.aimd.mdi.plugin.lammps.1 new file mode 100644 index 0000000000..e2c39a69af --- /dev/null +++ b/examples/QM/LATTE/log.aimd.mdi.plugin.lammps.1 @@ -0,0 +1,100 @@ +LAMMPS (23 Jun 2022) +# 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.mdi.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. (../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 3.95092 on 1 procs for 20 steps with 6 atoms + +Performance: 0.109 ns/day, 219.496 hours/ns, 5.062 timesteps/s +6752.7% 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 +Bond | 2.132e-06 | 2.132e-06 | 2.132e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.3959e-05 | 2.3959e-05 | 2.3959e-05 | 0.0 | 0.00 +Output | 0.0016711 | 0.0016711 | 0.0016711 | 0.0 | 0.04 +Modify | 3.9491 | 3.9491 | 3.9491 | 0.0 | 99.95 +Other | | 8.929e-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 diff --git a/examples/QM/LATTE/log.series.mdi.lammps.1 b/examples/QM/LATTE/log.series.mdi.lammps.1 new file mode 100644 index 0000000000..35db315e74 --- /dev/null +++ b/examples/QM/LATTE/log.series.mdi.lammps.1 @@ -0,0 +1,255 @@ +LAMMPS (23 Jun 2022) +# Series of single-point calcs of 2,3,4 UO2 molecules +# with LATTE in MDI stand-alone mode + +variable files index 2uo2 3uo2 4uo2 + +mdi connect + +label LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + read_data 2uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 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 (../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. (../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 1.107e-06 on 1 procs for 0 steps with 6 atoms + +180.7% 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 +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 | | 1.107e-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.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.2uo2 id type x y z fx fy fz modify sort id + + clear + +next files + +jump SELF LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + read_data 3uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 9 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + timestep 0.001 + + fix 1 all mdi/qm virial yes elements 92 8 connect no + + thermo_style custom step temp pe etotal press + thermo 1 + + run 0 +WARNING: No fixes with time integration, atoms won't move (../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. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes + Step Temp PotEng TotEng Press + 0 0 -78.155679 -78.155679 -99931.431 +Loop time of 7.43e-07 on 1 procs for 0 steps with 9 atoms + +134.6% 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 | 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 | | 7.43e-07 | | |100.00 + +Nlocal: 9 ave 9 max 9 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.3uo2 id type x y z fx fy fz modify sort id + + clear + +next files + +jump SELF LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + read_data 4uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 12 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.001 seconds + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + timestep 0.001 + + fix 1 all mdi/qm virial yes elements 92 8 connect no + + thermo_style custom step temp pe etotal press + thermo 1 + + run 0 +WARNING: No fixes with time integration, atoms won't move (../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. (../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 -108.3939 -108.3939 -20025.507 +Loop time of 7.65e-07 on 1 procs for 0 steps with 12 atoms + +130.7% 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 +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 | | 7.65e-07 | | |100.00 + +Nlocal: 12 ave 12 max 12 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5 ave 5 max 5 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.4uo2 id type x y z fx fy fz modify sort id + + clear + +next files + +jump SELF LOOP + +mdi exit +Total wall time: 0:00:02 diff --git a/examples/QM/LATTE/log.series.mdi.lammps.2 b/examples/QM/LATTE/log.series.mdi.lammps.2 new file mode 100644 index 0000000000..6c57bd22d8 --- /dev/null +++ b/examples/QM/LATTE/log.series.mdi.lammps.2 @@ -0,0 +1,166 @@ +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 1.987e-06 on 2 procs for 0 steps with 6 atoms + +100.7% 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 | | 1.987e-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.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.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 1.9115e-06 on 2 procs for 0 steps with 9 atoms + +130.8% 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 | | 1.912e-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 diff --git a/examples/QM/LATTE/log.series.mdi.plugin.1 b/examples/QM/LATTE/log.series.mdi.plugin.1 new file mode 100644 index 0000000000..f362e82a6e --- /dev/null +++ b/examples/QM/LATTE/log.series.mdi.plugin.1 @@ -0,0 +1,78 @@ +LAMMPS (23 Jun 2022) +# Series of single-point calcs of 2,3,4 UO2 molecules +# with LATTE in MDI plugin mode + +variable files index 2uo2 3uo2 4uo2 + +label LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + read_data 2uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + fix 1 all mdi/qm virial yes elements 92 8 + + thermo_style custom step temp pe etotal press + thermo 1 + + mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../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. (../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 1.9634e-05 on 1 procs for 0 steps with 6 atoms + +11301.8% 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 +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 | | 1.963e-05 | | |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 diff --git 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+ 4.0999999999999996 2.0668142493140005E-002 + 4.2000000000000002 1.2430141080200409E-002 + 4.2999999999999998 7.2856566327403139E-003 + 4.3999999999999995 4.1560332011683883E-003 + 4.5000000000000000 2.3041281035584126E-003 + 4.5999999999999996 1.2397986929553748E-003 + 4.7000000000000002 6.4656516755885957E-004 + 4.7999999999999998 3.2635453161844339E-004 + 4.9000000000000004 1.5921458192287997E-004 + 5.0000000000000000 7.4970692168027886E-005 diff --git a/examples/README b/examples/README index 8f4cb0bd75..b563fd818e 100644 --- a/examples/README +++ b/examples/README @@ -189,6 +189,9 @@ corresponding doc page in the manual for more info. See the https://docs.lammps.org/Build_package.html page for more info about installing and building packages. +The QM directory has examples of how to use LAMMPS in tandem with +several quantum codes. + The TIP4P directory has an example for testing forces computed on a GPU. diff --git a/examples/mdi/LATTE/README b/examples/mdi/LATTE/README deleted file mode 100644 index 34c9e20330..0000000000 --- a/examples/mdi/LATTE/README +++ /dev/null @@ -1,63 +0,0 @@ -Examples in this directory use LAMMPS as an MDI driver code and the -LATTE tight-binding code as an MDI engine to perform ab initio MD and -evaluate the energy/forces/virial for a series of MD snapshots or -conformations with LATTE. - -Talk about LATTE package and fix latte command - ---------- - -copy lmp_mpi and LATTE_DOUBLE into this dir -LATTE always uses latte.in as input file, contains no element info - -this version of LATTE does not use MPI, only OpenMP or GPU -run LATTE with OpenMP: setenv OMP_NUM_THREADS max-core-count - ---------- - -Run AIMD test problem: - -build LAMMPS with molecule package -LAMMPS uses in.mdi.aimd or in.mdi.aimd.plugin - -++ Run with MPI: 1 proc each - -mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \ - -log log.aimd.driver.mpi.1 -in in.mdi.aimd : \ - -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" \ - -log log.aimd.driver.mpi.1 -in in.mdi.aimd : \ - -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" \ - -log log.aimd.driver.plugin.1 -in in.mdi.aimd.plugin - -mpirun -np 2 lmp_mpi -mdi \ - "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \ - -log log.aimd.driver.plugin.1 -in in.mdi.aimd.plugin - -++ Run with fix latte: 1 proc - -lmp_mpi < in.aimd - ---------- - -Run sequence of configs: - -++ Run with MPI: 1 proc each - -mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \ - -log log.series.driver.mpi.1 -in in.series.driver : \ - -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" \ - -log log.series.driver.plugin.1 -in in.series.driver.plugin diff --git a/examples/mdi/README b/examples/mdi/README index 5f43f9df03..d6bcc48f21 100644 --- a/examples/mdi/README +++ b/examples/mdi/README @@ -2,6 +2,9 @@ These are examples that work the MDI package in LAMMPS which uses the MolSSI MDI library for coupling codes together and communicating between them with MDI messages. +There are more examples of using LAMMPS with quantum codes via MDI in +the examples/QM directory. + Within the MDI context, one code is the driver and another code is the engine. The 2 codes can be written in any language; C++ (LAMMPS) and Python are illustrated here. The 2 codes can each be stand-alone diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index d5e60c11e0..830ee18ffd 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -237,6 +237,7 @@ void FixMDIQM::init() } // send natoms, atom types or elements, and simulation box to engine + // confirm engine count of NATOMS is correct // this will trigger setup of a new system // subsequent calls in post_force() will be for same system until new init() @@ -245,36 +246,38 @@ void FixMDIQM::init() int natoms_exists; int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &natoms_exists); if (ierr) error->all(FLERR, "MDI: >NATOMS command check"); - if ( natoms_exists ) { + MPI_Bcast(&natoms_exists, 1, MPI_INT, 0, world); + if (natoms_exists) { ierr = MDI_Send_command(">NATOMS", mdicomm); if (ierr) error->all(FLERR, "MDI: >NATOMS command"); int n = static_cast (atom->natoms); ierr = MDI_Send(&n, 1, MDI_INT, mdicomm); if (ierr) error->all(FLERR, "MDI: >NATOMS data"); - } else { // confirm that the engine's NATOMS is correct - + } else { ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: natoms ) error->all(FLERR, "MDI: Engine has the wrong number of atoms, and does not support the >NATOMS command."); + MPI_Bcast(&n, 1, MPI_INT, 0, world); + if (n != atom->natoms) error->all(FLERR, "MDI: Engine has wrong atom count and does not support >NATOMS command"); } int elements_exists; int types_exists; ierr = MDI_Check_command_exists("@DEFAULT", ">ELEMENTS", mdicomm, &elements_exists); if (ierr) error->all(FLERR, "MDI: >ELEMENTS command check"); + MPI_Bcast(&elements_exists, 1, MPI_INT, 0, world); + ierr = MDI_Check_command_exists("@DEFAULT", ">TYPES", mdicomm, &types_exists); if (ierr) error->all(FLERR, "MDI: >TYPES command check"); - if ( elements && elements_exists ) { - send_elements(); - } else if ( types_exists ) { - send_types(); - } + MPI_Bcast(&types_exists, 1, MPI_INT, 0, world); + + if (elements && elements_exists) send_elements(); + else if (types_exists) send_types(); send_box(); } @@ -530,7 +533,9 @@ void FixMDIQM::send_box() int celldispl_exists; int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &celldispl_exists); if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command check"); - if ( celldispl_exists ) { + MPI_Bcast(&celldispl_exists, 1, MPI_INT, 0, world); + + if (celldispl_exists) { ierr = MDI_Send_command(">CELL_DISPL", mdicomm); if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command"); cell[0] = domain->boxlo[0] * lmp2mdi_length; From 6ff91ec020853f227f793b58845ce1cdae4ee695 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 27 Jul 2022 13:28:45 -0600 Subject: [PATCH 10/71] add more build info --- examples/QM/LATTE/README | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/examples/QM/LATTE/README b/examples/QM/LATTE/README index 81fd6d614a..a39df8b2a4 100644 --- a/examples/QM/LATTE/README +++ b/examples/QM/LATTE/README @@ -53,6 +53,15 @@ Building 3 codes needed to run these examples (3) Build LAMMPS with its MDI package also with the MOLECULE package for these example scripts +traditional make: +% cd lammps/lib/mdi +% python Install.py -m mpi # creates static libmdi.a +% cd lammps/src +% make yes-mdi +% make mpi # build LAMMPS as exe and shared lib + # shared lib for use of LAMMPS as MDI plugin + +CMake build: % cd lammps % mkdir build; cd build % cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake From ade64c586ee026626e8c94ec433a1c1c65ab3783 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 5 Aug 2022 14:04:16 -0600 Subject: [PATCH 11/71] move to 1.4.2 version of MDI lib --- lib/mdi/Install.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py index 5452853b82..6269126e94 100644 --- a/lib/mdi/Install.py +++ b/lib/mdi/Install.py @@ -34,7 +34,7 @@ make lib-meam args="-m ifort" # build MEAM lib with custom Makefile.ifort (usi # settings -version = "1.4.1" +version = "1.4.2" 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. From 691004509a8b37a255a2b084cfffb0323e343f06 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 5 Aug 2022 16:05:36 -0600 Subject: [PATCH 12/71] standarize use of static methods with MDI, also plugin args --- examples/QM/LATTE/README | 17 +++++++-------- examples/QM/README | 18 ++++++++++++++++ examples/mdi/README | 34 ++++++++++++++++++++++-------- lib/mdi/Install.py | 4 +--- src/MDI/library_mdi.cpp | 45 ++++++++++++++-------------------------- src/MDI/library_mdi.h | 5 ++--- src/MDI/mdi_engine.cpp | 24 +++++++++++++++------ src/MDI/mdi_engine.h | 8 ++++--- src/MDI/mdi_plugin.cpp | 11 ++++++---- src/MDI/mdi_plugin.h | 3 +++ 10 files changed, 102 insertions(+), 67 deletions(-) create mode 100644 examples/QM/README diff --git a/examples/QM/LATTE/README b/examples/QM/LATTE/README index a39df8b2a4..f7ab834563 100644 --- a/examples/QM/LATTE/README +++ b/examples/QM/LATTE/README @@ -53,24 +53,23 @@ Building 3 codes needed to run these examples (3) Build LAMMPS with its MDI package also with the MOLECULE package for these example scripts -traditional make: +Build with regular make: % cd lammps/lib/mdi -% python Install.py -m mpi # creates static libmdi.a +% python Install.py -m mpi % cd lammps/src % make yes-mdi -% make mpi # build LAMMPS as exe and shared lib - # shared lib for use of LAMMPS as MDI plugin +% make mpi # creates lmp_mpi -CMake build: +Build with CMake: % cd lammps % mkdir build; cd build % cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake -% make +% make # creates lmp -(4) Copy LAMMPS and LATTE files into this dir +(4) Copy LAMMPS and LATTE executables into this dir -Copy the LAMMPS executable (e.g. lmp_mpi) into this dir. -Copy the LATTE executabe (LATTE_DOUBLE) into this dir. +Copy the LAMMPS executable into this dir as lmp_mpi. +Copy the LATTE executable LATTE_DOUBLE into this dir. The run commands below assume you have done this. ------------------ diff --git a/examples/QM/README b/examples/QM/README new file mode 100644 index 0000000000..7fa24093ab --- /dev/null +++ b/examples/QM/README @@ -0,0 +1,18 @@ +Each of the directories shows how to use LAMMPS in tandem with a +specific quantum code + +LATTE = semi-empirical tight-binding code from LANL + https://www.osti.gov/biblio/1526907-los-alamos-transferable-tight-binding-energetics-latte-version + https://github.com/lanl/LATTE + +To be added later (as of July 2022): + +DFT-FE = real-space DFT code from U Michigan + https://github.com/dftfeDevelopers/dftfe + +Quantum Espresso (QE) = DFT code for materials modeling + https://www.quantum-espresso.org/ + +NWChem = computational chemistry code from PNNL + focus here is on DFT portion of NWChem + https://www.nwchem-sw.org diff --git a/examples/mdi/README b/examples/mdi/README index d6bcc48f21..4669b2febd 100644 --- a/examples/mdi/README +++ b/examples/mdi/README @@ -27,17 +27,33 @@ 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 LATTE sub-directory. See its README file for more info. +Examples for using LAMMPS as a driver with the tight-binding code +LATTE are in the examples/QM/LATTE sub-directory. See its README file +for more info. -Note that to use LAMMPS as a plugin engine for some the examples in -this dir, you must build it as a shared library. Something like this -with traditional make, which also builds the normal LAMMPS executable -lmp_mpi: +------------------------------------------------- -cd src -make yes-mdi -make mode=shlib mpi +Here is how to build LAMMPS with MDI support. Both as an executable +and a shared library. The former is needed to use LAMMPS as an MDI +driver or as an MDI engine in stand-alone mode. The latter is needed +to use LAMMPS as an MDI engine in plugin mode. + +Build via regular make: + +% cd lammps/src +% make lib-mdi args="-m mpi" # download, install MDI in lib/mdi w/ MPI support +% make yes-mdi # include MDI package in LAMMPS build +% make mode=shlib mpi # creates lmp_mpi and liblammps.so + +Build via CMake: + +cd lammps +mkdir build; cd build +cmake -D PKG_MDI=yes -D BUILD_SHARED_LIBS=yes ../cmake +make # creates lmp and liblammps.so + +Both of these build procedures build LAMMPS both as an executable +(lmp_mpi) and as a shared library (liblammps.so). ------------------------------------------------- diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py index 6269126e94..5caa819982 100644 --- a/lib/mdi/Install.py +++ b/lib/mdi/Install.py @@ -27,9 +27,7 @@ specify -m and optionally -e, order does not matter Examples: -make lib-poems args="-m serial" # build POEMS lib with same settings as in the serial Makefile in src -make lib-colvars args="-m mpi" # build COLVARS lib with same settings as in the mpi Makefile in src -make lib-meam args="-m ifort" # build MEAM lib with custom Makefile.ifort (using Intel Fortran) +make lib-mdi args="-m mpi" # build MDI lib with same settings as in the mpi Makefile in src """ # settings diff --git a/src/MDI/library_mdi.cpp b/src/MDI/library_mdi.cpp index ad2e995b4c..dd062f7724 100644 --- a/src/MDI/library_mdi.cpp +++ b/src/MDI/library_mdi.cpp @@ -23,12 +23,8 @@ #define LAMMPS_LIB_MPI 1 #include "library.h" -#include "mdi_engine.h" - #include -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ /** Initialize an instance of LAMMPS as an MDI plugin @@ -58,6 +54,7 @@ int MDI_Plugin_init_lammps() int mdi_argc; char **mdi_argv; + if (MDI_Plugin_get_argc(&mdi_argc)) MPI_Abort(MPI_COMM_WORLD, 1); if (MDI_Plugin_get_argv(&mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1); if (MDI_Init(&mdi_argc, &mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1); @@ -90,14 +87,24 @@ int MDI_Plugin_init_lammps() if (!found_filename) MPI_Abort(MPI_COMM_WORLD, 1); // create and run a LAMMPS instance - // lammps_open() expects a first arg (not used) which is executable name - // same as if called from main.cpp + // need to add an initial pseudo arg to mdi_argc & mdi_argv + // b/c lammps_open() expects first arg to be an executable name + // same as if it were called from main.cpp + + int mdi_argc_extra = mdi_argc + 1; + char **mdi_argv_extra = new char*[mdi_argc_extra]; + + mdi_argv_extra[0] = (char *) "MDI_plugin_engine"; + for (int i = 0; i < mdi_argc; i++) + mdi_argv_extra[i+1] = mdi_argv[i]; void *lmp = nullptr; if (lammps_config_has_mpi_support() > 0) - lmp = lammps_open(mdi_argc + 1, &mdi_argv[-1], mpi_world_comm, nullptr); + lmp = lammps_open(mdi_argc_extra, mdi_argv_extra, mpi_world_comm, nullptr); else - lmp = lammps_open_no_mpi(mdi_argc + 1, &mdi_argv[-1], nullptr); + lmp = lammps_open_no_mpi(mdi_argc_extra, mdi_argv_extra, nullptr); + + delete [] mdi_argv_extra; // process the specified input script // must contain "mdi engine" command @@ -110,25 +117,3 @@ int MDI_Plugin_init_lammps() return 0; } - -/* ---------------------------------------------------------------------- */ - -/** Execute an MDI command - * -\verbatim embed:rst - -This function is called by the MolSSI Driver Interface Library (MDI) -when LAMMPS is run as a plugin, and should not otherwise be used. -The function executes a single command from an external MDI driver. - -\endverbatim - * \param command string buffer corresponding to the command to be executed - * \param comm MDI communicator that can be used to communicated with the driver. - * \param class_obj pointer to an instance of an mdi/engine fix cast to ``void *``. - * \return 0 on no error, 1 on error. */ - -int lammps_execute_mdi_command(const char *command, MDI_Comm comm, void *class_obj) -{ - auto mdi_engine = (MDIEngine *) class_obj; - return mdi_engine->execute_command(command, comm); -} diff --git a/src/MDI/library_mdi.h b/src/MDI/library_mdi.h index 1928244dd8..afc522ed68 100644 --- a/src/MDI/library_mdi.h +++ b/src/MDI/library_mdi.h @@ -14,13 +14,12 @@ #ifndef LAMMPS_LIBRARY_MDI_H #define LAMMPS_LIBRARY_MDI_H -/* C style library calls to LAMMPS when a LAMMPS shared library is - * used as a plugin through MolSSI Driver Interface (MDI). */ +/* C style library call to LAMMPS when a LAMMPS shared library is + * used as a plugin through MolSSI Driver Interface (MDI) */ #include extern "C" { int MDI_Plugin_init_lammps(); -int lammps_execute_mdi_command(const char *, MDI_Comm, void *); } #endif diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp index aeb18e856c..e9f8b0651d 100644 --- a/src/MDI/mdi_engine.cpp +++ b/src/MDI/mdi_engine.cpp @@ -184,10 +184,10 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp) mdi_commands(); - // register the execute_command function with MDI - // only used when engine runs in plugin mode + // register a callback function with MDI used when engine runs in plugin mode + // execute_command_plugin_wrapper() must be a static method - MDI_Set_execute_command_func(lammps_execute_mdi_command, this); + MDI_Set_execute_command_func(execute_command_plugin_wrapper, this); // one-time operation to establish a connection with the driver @@ -291,11 +291,23 @@ void MDIEngine::engine_node(const char *node) node_match = true; } +/* ---------------------------------------------------------------------- + wrapper function on execute_command() + invoked as callback by MDI when engine operates in plugin mode + this is a static method in mdi_engine.h +---------------------------------------------------------------------- */ + +int MDIEngine::execute_command_plugin_wrapper(const char *command, + MDI_Comm comm, void *class_obj) +{ + auto mdi_engine = (MDIEngine *) class_obj; + return mdi_engine->execute_command(command, comm); +} + /* ---------------------------------------------------------------------- process a single driver command - called by engine_node() in loop - also called by MDI itself via lib::lammps_execute_mdi_command() - when LAMMPS is running as a plugin + called by engine_node() in loop when engine runs as stand-alone code + called by execute_command_plugin_wrapper() when engine runs as plugin lib ---------------------------------------------------------------------- */ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm) diff --git a/src/MDI/mdi_engine.h b/src/MDI/mdi_engine.h index 242755e3b7..56db28c73d 100644 --- a/src/MDI/mdi_engine.h +++ b/src/MDI/mdi_engine.h @@ -22,8 +22,6 @@ namespace LAMMPS_NS { class MDIEngine : protected Pointers { public: MDIEngine(class LAMMPS *, int, char **); - - int execute_command(const char *command, MDI_Comm mdicomm); void engine_node(const char *node); private: @@ -87,9 +85,13 @@ class MDIEngine : protected Pointers { class Irregular *irregular; // irregular comm if new COORDS // are highly displaced + // static method for MDI to callback to, when LAMMPS used as plugin engine + + static int execute_command_plugin_wrapper(const char *, MDI_Comm, void *); + // class methods - void mdi_engine(int, char **); + int execute_command(const char *, MDI_Comm); void mdi_commands(); void mdi_md(); diff --git a/src/MDI/mdi_plugin.cpp b/src/MDI/mdi_plugin.cpp index 4bd917b7d7..6f052173f6 100644 --- a/src/MDI/mdi_plugin.cpp +++ b/src/MDI/mdi_plugin.cpp @@ -98,16 +98,19 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp) // launch the MDI plugin library // path for lib was specified in -mdi command-line arg when LAMMPS started - // this calls back to plugin_wrapper, which must issue MDI EXIT at end + // this calls back to plugin_wrapper(), which issues MDI EXIT at end & returns + // plugin_wrapper() must be a static method - MDI_Launch_plugin(plugin_name, plugin_args, &world, plugin_wrapper, (void *) this); + MDI_Launch_plugin(plugin_name, plugin_args, &world, plugin_wrapper, + (void *) this); delete[] plugin_args; } /* ---------------------------------------------------------------------- - callback function from MDI_Launch_plugin() - this function wraps entire interaction of LAMMPS driver with the plugin + wrapper on entire interaction of LAMMPS as a driver with the plugin engine + invoked as a callback by MDI once plugin library engine is launched + this is a static method in mdi_plugin.h ---------------------------------------------------------------------- */ int MDIPlugin::plugin_wrapper(void * /*pmpicomm*/, MDI_Comm mdicomm, void *vptr) diff --git a/src/MDI/mdi_plugin.h b/src/MDI/mdi_plugin.h index d5fc81f050..c28f1997f7 100644 --- a/src/MDI/mdi_plugin.h +++ b/src/MDI/mdi_plugin.h @@ -26,6 +26,9 @@ class MDIPlugin : protected Pointers { private: char *lammps_command; + // static method for MDI to callback to + // when LAMMPS is a driver which launches a plugin engine + static int plugin_wrapper(void *, MDI_Comm, void *); }; From daa5a1837e81c14f7663fdcf83e63ac2a98c7452 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 5 Aug 2022 16:35:49 -0600 Subject: [PATCH 13/71] retesting of LAMMPS + LATTE --- examples/QM/LATTE/README | 15 +++-- examples/QM/LATTE/log.aimd.mdi.lammps.1 | 16 +++--- examples/QM/LATTE/log.aimd.mdi.lammps.2 | 24 ++++---- .../QM/LATTE/log.aimd.mdi.plugin.lammps.1 | 55 +------------------ examples/QM/LATTE/log.series.mdi.lammps.1 | 18 +++--- examples/QM/LATTE/log.series.mdi.lammps.2 | 26 ++++----- examples/QM/LATTE/log.series.mdi.plugin.1 | 6 +- 7 files changed, 55 insertions(+), 105 deletions(-) diff --git a/examples/QM/LATTE/README b/examples/QM/LATTE/README index f7ab834563..b6f0cd7ce5 100644 --- a/examples/QM/LATTE/README +++ b/examples/QM/LATTE/README @@ -52,6 +52,7 @@ Building 3 codes needed to run these examples (3) Build LAMMPS with its MDI package also with the MOLECULE package for these example scripts + NOTE: what about its LATTE package for fix latte command ? Build with regular make: % cd lammps/lib/mdi @@ -72,6 +73,12 @@ Copy the LAMMPS executable into this dir as lmp_mpi. Copy the LATTE executable LATTE_DOUBLE into this dir. The run commands below assume you have done this. + +LD_LIBRARY_PATH must include dir where MDI was built in (1) and put +its libmdi.so file, e.g. mdi/build/MDI_Library. Else when +LATTE_DOUBLE runs it won't be able to find it. + + ------------------ Notes on LATTE usage @@ -110,8 +117,8 @@ lmp_mpi -mdi \ "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \ -in in.aimd.mdi.plugin -log log.aimd.mdi.plugin.lammps.1 -NOTE: The -plugin_path setting needs to point to where you built LATTE -in step (2). +NOTE: The -plugin_path needs to point to where LATTE was built in step +(2). --------- Run example #2: sequence of configurations @@ -134,5 +141,5 @@ lmp_mpi -mdi \ "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \ -in in.series.mdi.plugin -log log.series.mdi.plugin.1 -NOTE: The -plugin_path setting needs to point to where you built LATTE -in step (2). +NOTE: The -plugin_path needs to point to where LATTE was built in step +(2). diff --git a/examples/QM/LATTE/log.aimd.mdi.lammps.1 b/examples/QM/LATTE/log.aimd.mdi.lammps.1 index a9cda0b8b4..046b664b3c 100644 --- a/examples/QM/LATTE/log.aimd.mdi.lammps.1 +++ b/examples/QM/LATTE/log.aimd.mdi.lammps.1 @@ -69,21 +69,21 @@ Per MPI rank memory allocation (min/avg/max) = 6.489 | 6.489 | 6.489 Mbytes 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 3.33709 on 1 procs for 20 steps with 6 atoms +Loop time of 3.46236 on 1 procs for 20 steps with 6 atoms -Performance: 0.129 ns/day, 185.394 hours/ns, 5.993 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.125 ns/day, 192.353 hours/ns, 5.776 timesteps/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 | 8.02e-07 | 8.02e-07 | 8.02e-07 | 0.0 | 0.00 +Bond | 1.244e-06 | 1.244e-06 | 1.244e-06 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 4.5469e-05 | 4.5469e-05 | 4.5469e-05 | 0.0 | 0.00 -Output | 0.00079115 | 0.00079115 | 0.00079115 | 0.0 | 0.02 -Modify | 3.3362 | 3.3362 | 3.3362 | 0.0 | 99.97 -Other | | 1.728e-05 | | | 0.00 +Comm | 4.6286e-05 | 4.6286e-05 | 4.6286e-05 | 0.0 | 0.00 +Output | 0.00098743 | 0.00098743 | 0.00098743 | 0.0 | 0.03 +Modify | 3.4613 | 3.4613 | 3.4613 | 0.0 | 99.97 +Other | | 2.508e-05 | | | 0.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/QM/LATTE/log.aimd.mdi.lammps.2 b/examples/QM/LATTE/log.aimd.mdi.lammps.2 index 476a000d51..e87e765c89 100644 --- a/examples/QM/LATTE/log.aimd.mdi.lammps.2 +++ b/examples/QM/LATTE/log.aimd.mdi.lammps.2 @@ -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 # AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode units metal @@ -21,7 +19,7 @@ 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 = 0.005 seconds velocity all create 300.0 87287 loop geom @@ -47,7 +45,7 @@ Neighbor list info ... 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) +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) = 5.485 | 5.987 | 6.489 Mbytes Step Temp PotEng TotEng Press 0 300 -50.539035 -50.345145 -120197.6 @@ -71,21 +69,21 @@ Per MPI rank memory allocation (min/avg/max) = 5.485 | 5.987 | 6.489 Mbytes 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 25.1385 on 2 procs for 20 steps with 6 atoms +Loop time of 25.2669 on 2 procs for 20 steps with 6 atoms -Performance: 0.017 ns/day, 1396.581 hours/ns, 0.796 timesteps/s -99.9% CPU use with 2 MPI tasks x 1 OpenMP threads +Performance: 0.017 ns/day, 1403.714 hours/ns, 0.792 timesteps/s +100.0% CPU use with 2 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 | 9.94e-07 | 1.4045e-06 | 1.815e-06 | 0.0 | 0.00 +Bond | 6.38e-07 | 1.355e-06 | 2.072e-06 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.6802e-05 | 2.4755e-05 | 3.2708e-05 | 0.0 | 0.00 -Output | 0.001682 | 0.0018221 | 0.0019621 | 0.3 | 0.01 -Modify | 25.136 | 25.136 | 25.136 | 0.0 | 99.99 -Other | | 0.0002258 | | | 0.00 +Comm | 1.2956e-05 | 2.4376e-05 | 3.5795e-05 | 0.0 | 0.00 +Output | 0.001562 | 0.0017841 | 0.0020062 | 0.5 | 0.01 +Modify | 25.264 | 25.264 | 25.264 | 0.0 | 99.99 +Other | | 0.00134 | | | 0.01 Nlocal: 3 ave 6 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 1 @@ -99,4 +97,4 @@ Ave neighs/atom = 0 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:26 +Total wall time: 0:00:27 diff --git a/examples/QM/LATTE/log.aimd.mdi.plugin.lammps.1 b/examples/QM/LATTE/log.aimd.mdi.plugin.lammps.1 index e2c39a69af..2c1a9774d6 100644 --- a/examples/QM/LATTE/log.aimd.mdi.plugin.lammps.1 +++ b/examples/QM/LATTE/log.aimd.mdi.plugin.lammps.1 @@ -18,8 +18,8 @@ Finding 1-2 1-3 1-4 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 + special bonds CPU = 0.030 seconds + read_data CPU = 0.177 seconds velocity all create 300.0 87287 loop geom @@ -47,54 +47,3 @@ Neighbor list info ... 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. (../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 3.95092 on 1 procs for 20 steps with 6 atoms - -Performance: 0.109 ns/day, 219.496 hours/ns, 5.062 timesteps/s -6752.7% 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 -Bond | 2.132e-06 | 2.132e-06 | 2.132e-06 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 2.3959e-05 | 2.3959e-05 | 2.3959e-05 | 0.0 | 0.00 -Output | 0.0016711 | 0.0016711 | 0.0016711 | 0.0 | 0.04 -Modify | 3.9491 | 3.9491 | 3.9491 | 0.0 | 99.95 -Other | | 8.929e-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 diff --git a/examples/QM/LATTE/log.series.mdi.lammps.1 b/examples/QM/LATTE/log.series.mdi.lammps.1 index 35db315e74..d0aa9d2df5 100644 --- a/examples/QM/LATTE/log.series.mdi.lammps.1 +++ b/examples/QM/LATTE/log.series.mdi.lammps.1 @@ -52,9 +52,9 @@ WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms ma 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 1.107e-06 on 1 procs for 0 steps with 6 atoms +Loop time of 1.14e-06 on 1 procs for 0 steps with 6 atoms -180.7% CPU use with 1 MPI tasks x no OpenMP threads +175.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -65,7 +65,7 @@ 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 | | 1.107e-06 | | |100.00 +Other | | 1.14e-06 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -133,9 +133,9 @@ WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms ma Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes Step Temp PotEng TotEng Press 0 0 -78.155679 -78.155679 -99931.431 -Loop time of 7.43e-07 on 1 procs for 0 steps with 9 atoms +Loop time of 7.27e-07 on 1 procs for 0 steps with 9 atoms -134.6% CPU use with 1 MPI tasks x no OpenMP threads +137.6% 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 +146,7 @@ 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 | | 7.43e-07 | | |100.00 +Other | | 7.27e-07 | | |100.00 Nlocal: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -214,9 +214,9 @@ WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms ma Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes Step Temp PotEng TotEng Press 0 0 -108.3939 -108.3939 -20025.507 -Loop time of 7.65e-07 on 1 procs for 0 steps with 12 atoms +Loop time of 7.01e-07 on 1 procs for 0 steps with 12 atoms -130.7% CPU use with 1 MPI tasks x no OpenMP threads +142.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -227,7 +227,7 @@ 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 | | 7.65e-07 | | |100.00 +Other | | 7.01e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/QM/LATTE/log.series.mdi.lammps.2 b/examples/QM/LATTE/log.series.mdi.lammps.2 index 6c57bd22d8..39f20dfc24 100644 --- a/examples/QM/LATTE/log.series.mdi.lammps.2 +++ b/examples/QM/LATTE/log.series.mdi.lammps.2 @@ -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 # Series of single-point calcs of 2,3,4 UO2 molecules # with LATTE in MDI stand-alone mode @@ -42,7 +40,7 @@ Finding 1-2 1-3 1-4 neighbors ... thermo 1 run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -50,13 +48,13 @@ Neighbor list info ... 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) +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) = 5.234 | 5.236 | 5.238 Mbytes Step Temp PotEng TotEng Press 0 0 -50.539035 -50.539035 -120855.2 -Loop time of 1.987e-06 on 2 procs for 0 steps with 6 atoms +Loop time of 1.957e-06 on 2 procs for 0 steps with 6 atoms -100.7% CPU use with 2 MPI tasks x 1 OpenMP threads +127.7% CPU use with 2 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -67,7 +65,7 @@ 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 | | 1.987e-06 | | |100.00 +Other | | 1.957e-06 | | |100.00 Nlocal: 3 ave 6 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 1 @@ -86,8 +84,6 @@ Dangerous builds = 0 write_dump all custom dump.series.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 @@ -112,7 +108,7 @@ 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 = 0.001 seconds + read_data CPU = 0.002 seconds neighbor 0.3 bin neigh_modify every 1 delay 0 check yes @@ -125,7 +121,7 @@ Finding 1-2 1-3 1-4 neighbors ... thermo 1 run 0 -WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -133,13 +129,13 @@ Neighbor list info ... 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) +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) = 5.234 | 5.236 | 5.238 Mbytes Step Temp PotEng TotEng Press 0 0 -78.155679 -78.155679 -99931.431 -Loop time of 1.9115e-06 on 2 procs for 0 steps with 9 atoms +Loop time of 1.8705e-06 on 2 procs for 0 steps with 9 atoms -130.8% CPU use with 2 MPI tasks x 1 OpenMP threads +133.7% CPU use with 2 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -150,7 +146,7 @@ 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 | | 1.912e-06 | | |100.00 +Other | | 1.87e-06 | | |100.00 Nlocal: 4.5 ave 9 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 1 diff --git a/examples/QM/LATTE/log.series.mdi.plugin.1 b/examples/QM/LATTE/log.series.mdi.plugin.1 index f362e82a6e..688120b44b 100644 --- a/examples/QM/LATTE/log.series.mdi.plugin.1 +++ b/examples/QM/LATTE/log.series.mdi.plugin.1 @@ -49,9 +49,9 @@ WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms ma 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 1.9634e-05 on 1 procs for 0 steps with 6 atoms +Loop time of 1.9199e-05 on 1 procs for 0 steps with 6 atoms -11301.8% CPU use with 1 MPI tasks x no OpenMP threads +7661.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -62,7 +62,7 @@ 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 | | 1.963e-05 | | |100.00 +Other | | 1.92e-05 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 From 83a91a4fab413f31e032ae537bbc034a6a3a2d3d Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 5 Aug 2022 16:53:13 -0600 Subject: [PATCH 14/71] more debug tests with LATTE --- examples/QM/LATTE/README | 11 +- examples/QM/LATTE/log.series.mdi.plugin.1 | 166 +++++++++++++++++++++- 2 files changed, 168 insertions(+), 9 deletions(-) diff --git a/examples/QM/LATTE/README b/examples/QM/LATTE/README index b6f0cd7ce5..4bdd176ab3 100644 --- a/examples/QM/LATTE/README +++ b/examples/QM/LATTE/README @@ -58,7 +58,7 @@ Build with regular make: % cd lammps/lib/mdi % python Install.py -m mpi % cd lammps/src -% make yes-mdi +% make yes-mdi yes-molecule % make mpi # creates lmp_mpi Build with CMake: @@ -73,11 +73,10 @@ Copy the LAMMPS executable into this dir as lmp_mpi. Copy the LATTE executable LATTE_DOUBLE into this dir. The run commands below assume you have done this. - -LD_LIBRARY_PATH must include dir where MDI was built in (1) and put -its libmdi.so file, e.g. mdi/build/MDI_Library. Else when -LATTE_DOUBLE runs it won't be able to find it. - +(5) Insure LD_LIBRARY_PATH includes the dir where MDI was built in (1) +with its libmdi.so file, e.g. mdi/build/MDI_Library. This is needed +so when LATTE_DOUBLE runs as an executable it will able to find +libmdi.so. ------------------ Notes on LATTE usage diff --git a/examples/QM/LATTE/log.series.mdi.plugin.1 b/examples/QM/LATTE/log.series.mdi.plugin.1 index 688120b44b..53836b5011 100644 --- a/examples/QM/LATTE/log.series.mdi.plugin.1 +++ b/examples/QM/LATTE/log.series.mdi.plugin.1 @@ -49,9 +49,9 @@ WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms ma 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 1.9199e-05 on 1 procs for 0 steps with 6 atoms +Loop time of 2.018e-05 on 1 procs for 0 steps with 6 atoms -7661.9% CPU use with 1 MPI tasks x no OpenMP threads +7438.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -62,7 +62,7 @@ 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 | | 1.92e-05 | | |100.00 +Other | | 2.018e-05 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -71,6 +71,166 @@ Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.plugin.2uo2 id type x y z fx fy fz modify sort id + + clear + +next files + +jump SELF LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + read_data 3uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 9 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + fix 1 all mdi/qm virial yes elements 92 8 + + thermo_style custom step temp pe etotal press + thermo 1 + + mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../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. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes + Step Temp PotEng TotEng Press + 0 0 -78.155679 -78.155679 -99931.431 +Loop time of 8.472e-06 on 1 procs for 0 steps with 9 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 +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 | | 8.472e-06 | | |100.00 + +Nlocal: 9 ave 9 max 9 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.plugin.3uo2 id type x y z fx fy fz modify sort id + + clear + +next files + +jump SELF LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + read_data 4uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 12 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.001 seconds + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + fix 1 all mdi/qm virial yes elements 92 8 + + thermo_style custom step temp pe etotal press + thermo 1 + + mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../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. (../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 2.8666e-05 on 1 procs for 0 steps with 12 atoms + +7332.7% 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 +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 | | 2.867e-05 | | |100.00 + +Nlocal: 12 ave 12 max 12 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5 ave 5 max 5 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + Total # of neighbors = 0 Ave neighs/atom = 0 Ave special neighs/atom = 0 From 3f54d8eca5abc929f6e891f868604d2ceec70b32 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 9 Aug 2022 16:42:56 -0600 Subject: [PATCH 15/71] more info on how to build LATTE --- examples/QM/LATTE/README | 2 + examples/QM/LATTE/log.aimd.mdi.lammps.1 | 40 ++-- examples/QM/LATTE/log.aimd.mdi.lammps.2 | 16 +- .../QM/LATTE/log.aimd.mdi.plugin.lammps.1 | 41 +++- examples/QM/LATTE/log.series.mdi.lammps.1 | 52 +++--- examples/QM/LATTE/log.series.mdi.lammps.2 | 135 +++++++++++--- examples/QM/LATTE/log.series.mdi.plugin.1 | 175 +----------------- 7 files changed, 207 insertions(+), 254 deletions(-) diff --git a/examples/QM/LATTE/README b/examples/QM/LATTE/README index 4bdd176ab3..7c90d581b5 100644 --- a/examples/QM/LATTE/README +++ b/examples/QM/LATTE/README @@ -42,11 +42,13 @@ Building 3 codes needed to run these examples % git clone git@github.com:lanl/LATTE.git latte % cd latte +% git checkout skimLATTE-progress # goto branch with MDI support % cp makefiles/makefile.CHOICES.mdi makefile.CHOICES # so can now edit % edit makefile.CHOICES settings to have these settings: MAKELIB = OFF, SHARED = ON, MDI = ON MDI_PATH must point to CMake build of MDI in (1), e.g. /home/sjplimp/mdi/build/MDI_Library + comment out 2 LIB lines with CUDA-CUDART_LIBRARY % make clean % make # creates liblatte.so and LATTE_DOUBLE with support for MDI diff --git a/examples/QM/LATTE/log.aimd.mdi.lammps.1 b/examples/QM/LATTE/log.aimd.mdi.lammps.1 index 046b664b3c..bd349f0bbb 100644 --- a/examples/QM/LATTE/log.aimd.mdi.lammps.1 +++ b/examples/QM/LATTE/log.aimd.mdi.lammps.1 @@ -18,8 +18,8 @@ Finding 1-2 1-3 1-4 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 + special bonds CPU = 0.037 seconds + read_data CPU = 0.205 seconds velocity all create 300.0 87287 loop geom @@ -37,7 +37,7 @@ thermo 1 dump 1 all custom 1 dump.aimd.mdi id type x y z vx vy vz fx fy fz -run 20 +run 2 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -51,39 +51,21 @@ Per MPI rank memory allocation (min/avg/max) = 6.489 | 6.489 | 6.489 Mbytes 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 3.46236 on 1 procs for 20 steps with 6 atoms +Loop time of 30.0573 on 1 procs for 2 steps with 6 atoms -Performance: 0.125 ns/day, 192.353 hours/ns, 5.776 timesteps/s +Performance: 0.001 ns/day, 16698.513 hours/ns, 0.067 timesteps/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 | 1.244e-06 | 1.244e-06 | 1.244e-06 | 0.0 | 0.00 +Bond | 0.00049455 | 0.00049455 | 0.00049455 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 4.6286e-05 | 4.6286e-05 | 4.6286e-05 | 0.0 | 0.00 -Output | 0.00098743 | 0.00098743 | 0.00098743 | 0.0 | 0.03 -Modify | 3.4613 | 3.4613 | 3.4613 | 0.0 | 99.97 -Other | | 2.508e-05 | | | 0.00 +Comm | 0.0024482 | 0.0024482 | 0.0024482 | 0.0 | 0.01 +Output | 0.0061712 | 0.0061712 | 0.0061712 | 0.0 | 0.02 +Modify | 30.044 | 30.044 | 30.044 | 0.0 | 99.95 +Other | | 0.004682 | | | 0.02 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -97,4 +79,4 @@ Ave neighs/atom = 0 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:03 +Total wall time: 0:00:52 diff --git a/examples/QM/LATTE/log.aimd.mdi.lammps.2 b/examples/QM/LATTE/log.aimd.mdi.lammps.2 index e87e765c89..e4ad072f34 100644 --- a/examples/QM/LATTE/log.aimd.mdi.lammps.2 +++ b/examples/QM/LATTE/log.aimd.mdi.lammps.2 @@ -19,7 +19,7 @@ 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 = 0.005 seconds + read_data CPU = 0.004 seconds velocity all create 300.0 87287 loop geom @@ -69,21 +69,21 @@ Per MPI rank memory allocation (min/avg/max) = 5.485 | 5.987 | 6.489 Mbytes 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 25.2669 on 2 procs for 20 steps with 6 atoms +Loop time of 25.6068 on 2 procs for 20 steps with 6 atoms -Performance: 0.017 ns/day, 1403.714 hours/ns, 0.792 timesteps/s +Performance: 0.017 ns/day, 1422.598 hours/ns, 0.781 timesteps/s 100.0% CPU use with 2 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 | 6.38e-07 | 1.355e-06 | 2.072e-06 | 0.0 | 0.00 +Bond | 1.636e-06 | 2.023e-06 | 2.41e-06 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 1.2956e-05 | 2.4376e-05 | 3.5795e-05 | 0.0 | 0.00 -Output | 0.001562 | 0.0017841 | 0.0020062 | 0.5 | 0.01 -Modify | 25.264 | 25.264 | 25.264 | 0.0 | 99.99 -Other | | 0.00134 | | | 0.01 +Comm | 4.199e-05 | 4.8295e-05 | 5.4599e-05 | 0.0 | 0.00 +Output | 0.0018384 | 0.002081 | 0.0023236 | 0.5 | 0.01 +Modify | 25.604 | 25.604 | 25.604 | 0.0 | 99.99 +Other | | 0.000287 | | | 0.00 Nlocal: 3 ave 6 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 1 diff --git a/examples/QM/LATTE/log.aimd.mdi.plugin.lammps.1 b/examples/QM/LATTE/log.aimd.mdi.plugin.lammps.1 index 2c1a9774d6..72ee5c291e 100644 --- a/examples/QM/LATTE/log.aimd.mdi.plugin.lammps.1 +++ b/examples/QM/LATTE/log.aimd.mdi.plugin.lammps.1 @@ -18,8 +18,8 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.030 seconds - read_data CPU = 0.177 seconds + special bonds CPU = 0.034 seconds + read_data CPU = 0.214 seconds velocity all create 300.0 87287 loop geom @@ -37,8 +37,8 @@ thermo 1 dump 1 all custom 1 dump.aimd.mdi.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 +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 2" +run 2 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -47,3 +47,36 @@ Neighbor list info ... 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. (../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 +Loop time of 72.5549 on 1 procs for 2 steps with 6 atoms + +Performance: 0.001 ns/day, 40308.278 hours/ns, 0.028 timesteps/s +32.5% 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 +Bond | 0.00041679 | 0.00041679 | 0.00041679 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00238 | 0.00238 | 0.00238 | 0.0 | 0.00 +Output | 0.04814 | 0.04814 | 0.04814 | 0.0 | 0.07 +Modify | 72.499 | 72.499 | 72.499 | 0.0 | 99.92 +Other | | 0.004742 | | | 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 diff --git a/examples/QM/LATTE/log.series.mdi.lammps.1 b/examples/QM/LATTE/log.series.mdi.lammps.1 index d0aa9d2df5..21abf9aba1 100644 --- a/examples/QM/LATTE/log.series.mdi.lammps.1 +++ b/examples/QM/LATTE/log.series.mdi.lammps.1 @@ -2,7 +2,7 @@ LAMMPS (23 Jun 2022) # Series of single-point calcs of 2,3,4 UO2 molecules # with LATTE in MDI stand-alone mode -variable files index 2uo2 3uo2 4uo2 +variable files index 4uo2 3uo2 2uo2 mdi connect @@ -13,12 +13,12 @@ label LOOP atom_modify sort 0 0.0 read_data ${files}.lmp - read_data 2uo2.lmp + read_data 4uo2.lmp Reading data file ... - triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16) 1 by 1 by 1 MPI processor grid reading atoms ... - 6 atoms + 12 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 @@ -27,7 +27,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.004 seconds + read_data CPU = 0.003 seconds neighbor 0.3 bin neigh_modify every 1 delay 0 check yes @@ -51,10 +51,10 @@ Neighbor list info ... WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes Step Temp PotEng TotEng Press - 0 0 -50.539035 -50.539035 -120855.2 -Loop time of 1.14e-06 on 1 procs for 0 steps with 6 atoms + 0 0 -102.35713 -102.35713 -31036.168 +Loop time of 1.141e-06 on 1 procs for 0 steps with 12 atoms -175.4% CPU use with 1 MPI tasks x no OpenMP threads +175.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -65,11 +65,11 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.14e-06 | | |100.00 +Other | | 1.141e-06 | | |100.00 -Nlocal: 6 ave 6 max 6 min +Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2 ave 2 max 2 min +Nghost: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -81,7 +81,7 @@ Neighbor list builds = 0 Dangerous builds = 0 write_dump all custom dump.series.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.2uo2 id type x y z fx fy fz modify sort id + write_dump all custom dump.series.4uo2 id type x y z fx fy fz modify sort id clear @@ -133,9 +133,9 @@ WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms ma Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes Step Temp PotEng TotEng Press 0 0 -78.155679 -78.155679 -99931.431 -Loop time of 7.27e-07 on 1 procs for 0 steps with 9 atoms +Loop time of 9.62e-07 on 1 procs for 0 steps with 9 atoms -137.6% CPU use with 1 MPI tasks x no OpenMP threads +207.9% 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 +146,7 @@ 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 | | 7.27e-07 | | |100.00 +Other | | 9.62e-07 | | |100.00 Nlocal: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -175,12 +175,12 @@ jump SELF LOOP atom_modify sort 0 0.0 read_data ${files}.lmp - read_data 4uo2.lmp + read_data 2uo2.lmp Reading data file ... - triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16) + triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) 1 by 1 by 1 MPI processor grid reading atoms ... - 12 atoms + 6 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 @@ -189,7 +189,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.001 seconds + read_data CPU = 0.002 seconds neighbor 0.3 bin neigh_modify every 1 delay 0 check yes @@ -213,10 +213,10 @@ Neighbor list info ... WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes Step Temp PotEng TotEng Press - 0 0 -108.3939 -108.3939 -20025.507 -Loop time of 7.01e-07 on 1 procs for 0 steps with 12 atoms + 0 0 -50.539035 -50.539035 -120855.2 +Loop time of 7.21e-07 on 1 procs for 0 steps with 6 atoms -142.7% CPU use with 1 MPI tasks x no OpenMP threads +138.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -227,11 +227,11 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 7.01e-07 | | |100.00 +Other | | 7.21e-07 | | |100.00 -Nlocal: 12 ave 12 max 12 min +Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5 ave 5 max 5 min +Nghost: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -243,7 +243,7 @@ Neighbor list builds = 0 Dangerous builds = 0 write_dump all custom dump.series.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.4uo2 id type x y z fx fy fz modify sort id + write_dump all custom dump.series.2uo2 id type x y z fx fy fz modify sort id clear diff --git a/examples/QM/LATTE/log.series.mdi.lammps.2 b/examples/QM/LATTE/log.series.mdi.lammps.2 index 39f20dfc24..03ad0b3054 100644 --- a/examples/QM/LATTE/log.series.mdi.lammps.2 +++ b/examples/QM/LATTE/log.series.mdi.lammps.2 @@ -2,7 +2,7 @@ LAMMPS (23 Jun 2022) # Series of single-point calcs of 2,3,4 UO2 molecules # with LATTE in MDI stand-alone mode -variable files index 2uo2 3uo2 4uo2 +variable files index 4uo2 3uo2 2uo2 mdi connect @@ -13,12 +13,12 @@ label LOOP atom_modify sort 0 0.0 read_data ${files}.lmp - read_data 2uo2.lmp + read_data 4uo2.lmp Reading data file ... - triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 2 by 1 by 1 MPI processor grid + triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16) + 1 by 2 by 1 MPI processor grid reading atoms ... - 6 atoms + 12 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 @@ -49,12 +49,12 @@ Neighbor list info ... binsize = 10.8, bins = 1 1 1 0 neighbor lists, perpetual/occasional/extra = 0 0 0 WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.234 | 5.236 | 5.238 Mbytes +Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes Step Temp PotEng TotEng Press - 0 0 -50.539035 -50.539035 -120855.2 -Loop time of 1.957e-06 on 2 procs for 0 steps with 6 atoms + 0 0 -102.35713 -102.35713 -31036.168 +Loop time of 1.654e-06 on 2 procs for 0 steps with 12 atoms -127.7% CPU use with 2 MPI tasks x no OpenMP threads +120.9% CPU use with 2 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -65,11 +65,11 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.957e-06 | | |100.00 +Other | | 1.654e-06 | | |100.00 -Nlocal: 3 ave 6 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 1 ave 2 max 0 min +Nlocal: 6 ave 6 max 6 min +Histogram: 2 0 0 0 0 0 0 0 0 0 +Nghost: 2.5 ave 4 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 @@ -81,7 +81,7 @@ Neighbor list builds = 0 Dangerous builds = 0 write_dump all custom dump.series.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.2uo2 id type x y z fx fy fz modify sort id + write_dump all custom dump.series.4uo2 id type x y z fx fy fz modify sort id clear @@ -100,6 +100,87 @@ Reading data file ... 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 = 0.004 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 (../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. (../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 2.1225e-06 on 2 procs for 0 steps with 9 atoms + +117.8% CPU use with 2 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 | | 2.123e-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.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.3uo2 id type x y z fx fy fz modify sort id + + clear + +next files + +jump SELF LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + read_data 2uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 2 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 @@ -127,15 +208,15 @@ Neighbor list info ... max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 0 ghost atom cutoff = 0 - binsize = 16.2, bins = 1 1 1 + binsize = 10.8, bins = 1 1 1 0 neighbor lists, perpetual/occasional/extra = 0 0 0 WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) Per MPI rank memory allocation (min/avg/max) = 5.234 | 5.236 | 5.238 Mbytes Step Temp PotEng TotEng Press - 0 0 -78.155679 -78.155679 -99931.431 -Loop time of 1.8705e-06 on 2 procs for 0 steps with 9 atoms + 0 0 -50.539035 -50.539035 -120855.2 +Loop time of 2.021e-06 on 2 procs for 0 steps with 6 atoms -133.7% CPU use with 2 MPI tasks x no OpenMP threads +123.7% CPU use with 2 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -146,11 +227,11 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.87e-06 | | |100.00 +Other | | 2.021e-06 | | |100.00 -Nlocal: 4.5 ave 9 max 0 min +Nlocal: 3 ave 6 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 1.5 ave 3 max 0 min +Nghost: 1 ave 2 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 @@ -160,3 +241,15 @@ Ave neighs/atom = 0 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 + + write_dump all custom dump.series.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.2uo2 id type x y z fx fy fz modify sort id + + clear + +next files + +jump SELF LOOP + +mdi exit +Total wall time: 0:00:08 diff --git a/examples/QM/LATTE/log.series.mdi.plugin.1 b/examples/QM/LATTE/log.series.mdi.plugin.1 index 53836b5011..9e9257e285 100644 --- a/examples/QM/LATTE/log.series.mdi.plugin.1 +++ b/examples/QM/LATTE/log.series.mdi.plugin.1 @@ -2,7 +2,7 @@ LAMMPS (23 Jun 2022) # Series of single-point calcs of 2,3,4 UO2 molecules # with LATTE in MDI plugin mode -variable files index 2uo2 3uo2 4uo2 +variable files index 4uo2 3uo2 2uo2 label LOOP @@ -10,166 +10,6 @@ label LOOP atom_style full atom_modify sort 0 0.0 - read_data ${files}.lmp - read_data 2uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 6 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.004 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - fix 1 all mdi/qm virial yes elements 92 8 - - thermo_style custom step temp pe etotal press - thermo 1 - - mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" -run 0 -WARNING: No fixes with time integration, atoms won't move (../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. (../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 2.018e-05 on 1 procs for 0 steps with 6 atoms - -7438.1% 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 | | 2.018e-05 | | |100.00 - -Nlocal: 6 ave 6 max 6 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2 ave 2 max 2 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.plugin.2uo2 id type x y z fx fy fz modify sort id - - clear - -next files - -jump SELF LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 3uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 9 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.002 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - fix 1 all mdi/qm virial yes elements 92 8 - - thermo_style custom step temp pe etotal press - thermo 1 - - mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" -run 0 -WARNING: No fixes with time integration, atoms won't move (../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. (../comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -78.155679 -78.155679 -99931.431 -Loop time of 8.472e-06 on 1 procs for 0 steps with 9 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 -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 | | 8.472e-06 | | |100.00 - -Nlocal: 9 ave 9 max 9 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3 ave 3 max 3 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.plugin.3uo2 id type x y z fx fy fz modify sort id - - clear - -next files - -jump SELF LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - read_data ${files}.lmp read_data 4uo2.lmp Reading data file ... @@ -184,8 +24,8 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.001 seconds + special bonds CPU = 0.031 seconds + read_data CPU = 0.184 seconds neighbor 0.3 bin neigh_modify every 1 delay 0 check yes @@ -209,9 +49,9 @@ WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms ma Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes Step Temp PotEng TotEng Press 0 0 -102.35713 -102.35713 -31036.168 -Loop time of 2.8666e-05 on 1 procs for 0 steps with 12 atoms +Loop time of 0.000848374 on 1 procs for 0 steps with 12 atoms -7332.7% CPU use with 1 MPI tasks x no OpenMP threads +122.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -222,7 +62,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.867e-05 | | |100.00 +Other | | 0.0008484 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -236,3 +76,6 @@ Ave neighs/atom = 0 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 + + write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.plugin.4uo2 id type x y z fx fy fz modify sort id From 9fdc96e0ddfa84c6984012081adac263f7b684ca Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 10 Aug 2022 15:48:53 -0600 Subject: [PATCH 16/71] add QE dir --- examples/QM/QE/README | 62 +++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 62 insertions(+) create mode 100644 examples/QM/QE/README diff --git a/examples/QM/QE/README b/examples/QM/QE/README new file mode 100644 index 0000000000..5e9518bdd1 --- /dev/null +++ b/examples/QM/QE/README @@ -0,0 +1,62 @@ + + +------------------ +Building 3 codes needed to run these examples + +(1) Download and build MDI + +% git clone git@github.com:MolSSI-MDI/MDI_Library.git mdi +% cd mdi +% mkdir build; cd build +% cmake .. # includes support for all langauges (incl Fortran, Python) +% make + +(2) Download and build QE with MDI support + +% git clone --branch mdi_plugin https://github.com/MolSSI-MDI/q-e.git git +% cd qespresso +% ./configure --enable-parallel --enable-openmp --enable-shared FFLAGS="-fPIC" FCFLAGS="-fPIC" CFLAGS="-fPIC" foxflags="-fPIC" try_foxflags="-fPIC" +% make -j 4 mdi + + +(3) Build LAMMPS with its MDI package + also with the MOLECULE package for these example scripts + NOTE: what about its LATTE package for fix latte command ? + +Build with regular make: +% cd lammps/lib/mdi +% python Install.py -m mpi +% cd lammps/src +% make yes-mdi yes-molecule +% make mpi # creates lmp_mpi + +Build with CMake: +% cd lammps +% mkdir build; cd build +% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake +% make # creates lmp + +(4) Copy LAMMPS and LATTE executables into this dir + +Copy the LAMMPS executable into this dir as lmp_mpi. +Copy the LATTE executable LATTE_DOUBLE into this dir. +The run commands below assume you have done this. + +(5) Insure LD_LIBRARY_PATH includes the dir where MDI was built in (1) +with its libmdi.so file, e.g. mdi/build/MDI_Library. This is needed +so when LATTE_DOUBLE runs as an executable it will able to find +libmdi.so. + + + + + +for INQ + +% git clone --branch mdi --recurse-submodules https://gitlab.com/taylor-a-barnes/inq.git git +% cd inq +% mkdir -p build +% cd build +% ../configure --prefix=/install +% make -j 4 +% make install From de3730d5f338b36de17ecb2d8760ffb1b0244ac7 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 19 Aug 2022 13:18:07 -0600 Subject: [PATCH 17/71] delete log files for now --- examples/QM/LATTE/log.aimd.mdi.lammps.1 | 82 ------ examples/QM/LATTE/log.aimd.mdi.lammps.2 | 100 ------- .../QM/LATTE/log.aimd.mdi.plugin.lammps.1 | 82 ------ examples/QM/LATTE/log.series.mdi.lammps.1 | 255 ------------------ examples/QM/LATTE/log.series.mdi.lammps.2 | 255 ------------------ examples/QM/LATTE/log.series.mdi.plugin.1 | 81 ------ 6 files changed, 855 deletions(-) delete mode 100644 examples/QM/LATTE/log.aimd.mdi.lammps.1 delete mode 100644 examples/QM/LATTE/log.aimd.mdi.lammps.2 delete mode 100644 examples/QM/LATTE/log.aimd.mdi.plugin.lammps.1 delete mode 100644 examples/QM/LATTE/log.series.mdi.lammps.1 delete mode 100644 examples/QM/LATTE/log.series.mdi.lammps.2 delete mode 100644 examples/QM/LATTE/log.series.mdi.plugin.1 diff --git a/examples/QM/LATTE/log.aimd.mdi.lammps.1 b/examples/QM/LATTE/log.aimd.mdi.lammps.1 deleted file mode 100644 index bd349f0bbb..0000000000 --- a/examples/QM/LATTE/log.aimd.mdi.lammps.1 +++ /dev/null @@ -1,82 +0,0 @@ -LAMMPS (23 Jun 2022) -# 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 = 0.037 seconds - read_data CPU = 0.205 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.mdi id type x y z vx vy vz fx fy fz - -run 2 -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. (../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 -Loop time of 30.0573 on 1 procs for 2 steps with 6 atoms - -Performance: 0.001 ns/day, 16698.513 hours/ns, 0.067 timesteps/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 | 0.00049455 | 0.00049455 | 0.00049455 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0024482 | 0.0024482 | 0.0024482 | 0.0 | 0.01 -Output | 0.0061712 | 0.0061712 | 0.0061712 | 0.0 | 0.02 -Modify | 30.044 | 30.044 | 30.044 | 0.0 | 99.95 -Other | | 0.004682 | | | 0.02 - -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: 0:00:52 diff --git a/examples/QM/LATTE/log.aimd.mdi.lammps.2 b/examples/QM/LATTE/log.aimd.mdi.lammps.2 deleted file mode 100644 index e4ad072f34..0000000000 --- a/examples/QM/LATTE/log.aimd.mdi.lammps.2 +++ /dev/null @@ -1,100 +0,0 @@ -LAMMPS (23 Jun 2022) -# 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 = 0.004 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.mdi 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. (../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 25.6068 on 2 procs for 20 steps with 6 atoms - -Performance: 0.017 ns/day, 1422.598 hours/ns, 0.781 timesteps/s -100.0% CPU use with 2 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 | 1.636e-06 | 2.023e-06 | 2.41e-06 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 4.199e-05 | 4.8295e-05 | 5.4599e-05 | 0.0 | 0.00 -Output | 0.0018384 | 0.002081 | 0.0023236 | 0.5 | 0.01 -Modify | 25.604 | 25.604 | 25.604 | 0.0 | 99.99 -Other | | 0.000287 | | | 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: 0:00:27 diff --git a/examples/QM/LATTE/log.aimd.mdi.plugin.lammps.1 b/examples/QM/LATTE/log.aimd.mdi.plugin.lammps.1 deleted file mode 100644 index 72ee5c291e..0000000000 --- a/examples/QM/LATTE/log.aimd.mdi.plugin.lammps.1 +++ /dev/null @@ -1,82 +0,0 @@ -LAMMPS (23 Jun 2022) -# 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 = 0.034 seconds - read_data CPU = 0.214 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.mdi.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 2" -run 2 -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. (../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 -Loop time of 72.5549 on 1 procs for 2 steps with 6 atoms - -Performance: 0.001 ns/day, 40308.278 hours/ns, 0.028 timesteps/s -32.5% 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 -Bond | 0.00041679 | 0.00041679 | 0.00041679 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00238 | 0.00238 | 0.00238 | 0.0 | 0.00 -Output | 0.04814 | 0.04814 | 0.04814 | 0.0 | 0.07 -Modify | 72.499 | 72.499 | 72.499 | 0.0 | 99.92 -Other | | 0.004742 | | | 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 diff --git a/examples/QM/LATTE/log.series.mdi.lammps.1 b/examples/QM/LATTE/log.series.mdi.lammps.1 deleted file mode 100644 index 21abf9aba1..0000000000 --- a/examples/QM/LATTE/log.series.mdi.lammps.1 +++ /dev/null @@ -1,255 +0,0 @@ -LAMMPS (23 Jun 2022) -# Series of single-point calcs of 2,3,4 UO2 molecules -# with LATTE in MDI stand-alone mode - -variable files index 4uo2 3uo2 2uo2 - -mdi connect - -label LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 4uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 12 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.003 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 (../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. (../comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -102.35713 -102.35713 -31036.168 -Loop time of 1.141e-06 on 1 procs for 0 steps with 12 atoms - -175.3% 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 | | 1.141e-06 | | |100.00 - -Nlocal: 12 ave 12 max 12 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5 ave 5 max 5 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.4uo2 id type x y z fx fy fz modify sort id - - clear - -next files - -jump SELF LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 3uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 9 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.002 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - timestep 0.001 - - fix 1 all mdi/qm virial yes elements 92 8 connect no - - thermo_style custom step temp pe etotal press - thermo 1 - - run 0 -WARNING: No fixes with time integration, atoms won't move (../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. (../comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -78.155679 -78.155679 -99931.431 -Loop time of 9.62e-07 on 1 procs for 0 steps with 9 atoms - -207.9% 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 | 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 | | 9.62e-07 | | |100.00 - -Nlocal: 9 ave 9 max 9 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3 ave 3 max 3 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.3uo2 id type x y z fx fy fz modify sort id - - clear - -next files - -jump SELF LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 2uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 6 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.002 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 (../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. (../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 7.21e-07 on 1 procs for 0 steps with 6 atoms - -138.7% 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 -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 | | 7.21e-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.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.2uo2 id type x y z fx fy fz modify sort id - - clear - -next files - -jump SELF LOOP - -mdi exit -Total wall time: 0:00:02 diff --git a/examples/QM/LATTE/log.series.mdi.lammps.2 b/examples/QM/LATTE/log.series.mdi.lammps.2 deleted file mode 100644 index 03ad0b3054..0000000000 --- a/examples/QM/LATTE/log.series.mdi.lammps.2 +++ /dev/null @@ -1,255 +0,0 @@ -LAMMPS (23 Jun 2022) -# Series of single-point calcs of 2,3,4 UO2 molecules -# with LATTE in MDI stand-alone mode - -variable files index 4uo2 3uo2 2uo2 - -mdi connect - -label 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 = 0.004 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 (../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. (../comm_brick.cpp:210) -Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes - Step Temp PotEng TotEng Press - 0 0 -102.35713 -102.35713 -31036.168 -Loop time of 1.654e-06 on 2 procs for 0 steps with 12 atoms - -120.9% CPU use with 2 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 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 | | 1.654e-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.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.4uo2 id type x y z fx fy fz modify sort id - - clear - -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 = 0.004 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 (../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. (../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 2.1225e-06 on 2 procs for 0 steps with 9 atoms - -117.8% CPU use with 2 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 | | 2.123e-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.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.3uo2 id type x y z fx fy fz modify sort id - - clear - -next files - -jump SELF 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 = 0.002 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 (../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. (../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 2.021e-06 on 2 procs for 0 steps with 6 atoms - -123.7% CPU use with 2 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 | | 2.021e-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.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.2uo2 id type x y z fx fy fz modify sort id - - clear - -next files - -jump SELF LOOP - -mdi exit -Total wall time: 0:00:08 diff --git a/examples/QM/LATTE/log.series.mdi.plugin.1 b/examples/QM/LATTE/log.series.mdi.plugin.1 deleted file mode 100644 index 9e9257e285..0000000000 --- a/examples/QM/LATTE/log.series.mdi.plugin.1 +++ /dev/null @@ -1,81 +0,0 @@ -LAMMPS (23 Jun 2022) -# Series of single-point calcs of 2,3,4 UO2 molecules -# with LATTE in MDI plugin mode - -variable files index 4uo2 3uo2 2uo2 - -label LOOP - - units metal - atom_style full - atom_modify sort 0 0.0 - - read_data ${files}.lmp - read_data 4uo2.lmp -Reading data file ... - triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 12 atoms -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.031 seconds - read_data CPU = 0.184 seconds - - neighbor 0.3 bin - neigh_modify every 1 delay 0 check yes - - fix 1 all mdi/qm virial yes elements 92 8 - - thermo_style custom step temp pe etotal press - thermo 1 - - mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" -run 0 -WARNING: No fixes with time integration, atoms won't move (../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. (../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 0.000848374 on 1 procs for 0 steps with 12 atoms - -122.1% 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 | | 0.0008484 | | |100.00 - -Nlocal: 12 ave 12 max 12 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5 ave 5 max 5 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.plugin.4uo2 id type x y z fx fy fz modify sort id From ab7ae9324f7c0c88dbc29420c07d9ee028c01531 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Mon, 22 Aug 2022 13:15:48 -0600 Subject: [PATCH 18/71] update version of MDI library --- lib/mdi/Install.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py index 5caa819982..cf0fda88f5 100644 --- a/lib/mdi/Install.py +++ b/lib/mdi/Install.py @@ -32,7 +32,7 @@ make lib-mdi args="-m mpi" # build MDI lib with same settings as in the mpi Make # settings -version = "1.4.2" +version = "1.4.4" 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. From d97c9948cbbae910a9270f801c7dac9c8692a613 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 Jun 2022 11:57:37 -0400 Subject: [PATCH 19/71] add force test inputs for DIELECTRIC package styles --- unittest/force-styles/tests/data.dielectric | 223 ++++++++++++++++++ unittest/force-styles/tests/in.dielectric | 30 +++ .../tests/kspace-msm_dielectric.yaml | 90 +++++++ .../tests/kspace-pppm_dielectric.yaml | 89 +++++++ .../tests/kspace-pppm_disp_dielectric.yaml | 100 ++++++++ .../tests/mol-pair-coul_cut_dielectric.yaml | 92 ++++++++ .../tests/mol-pair-coul_long_dielectric.yaml | 92 ++++++++ .../mol-pair-lj_cut_coul_cut_dielectric.yaml | 94 ++++++++ ...mol-pair-lj_cut_coul_debye_dielectric.yaml | 94 ++++++++ .../mol-pair-lj_cut_coul_long_dielectric.yaml | 99 ++++++++ .../mol-pair-lj_cut_coul_msm_dielectric.yaml | 100 ++++++++ ...mol-pair-lj_long_coul_long_dielectric.yaml | 102 ++++++++ 12 files changed, 1205 insertions(+) create mode 100644 unittest/force-styles/tests/data.dielectric create mode 100644 unittest/force-styles/tests/in.dielectric create mode 100644 unittest/force-styles/tests/kspace-msm_dielectric.yaml create mode 100644 unittest/force-styles/tests/kspace-pppm_dielectric.yaml create mode 100644 unittest/force-styles/tests/kspace-pppm_disp_dielectric.yaml create mode 100644 unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml create mode 100644 unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml diff --git a/unittest/force-styles/tests/data.dielectric b/unittest/force-styles/tests/data.dielectric new file mode 100644 index 0000000000..668a4292fb --- /dev/null +++ b/unittest/force-styles/tests/data.dielectric @@ -0,0 +1,223 @@ +LAMMPS data file via write_data, version 5 May 2020, timestep = 0 + +29 atoms +5 atom types +24 bonds +5 bond types +30 angles +4 angle types +31 dihedrals +5 dihedral types +2 impropers +2 improper types + + -6.024572 8.975428 xlo xhi + -7.692866 7.307134 ylo yhi + -8.086924 6.913076 zlo zhi + +Masses + +1 12.0107 +2 4.00794 +3 14.0067 +4 15.9994 +5 15.9994 + +Pair Coeffs # zero + +1 +2 +3 +4 +5 + +Bond Coeffs # zero + +1 1.5 +2 1.1 +3 1.3 +4 1.2 +5 1 + +Angle Coeffs # zero + +1 110.1 +2 111 +3 120 +4 108.5 + +Dihedral Coeffs # zero + +1 +2 +3 +4 +5 + +Improper Coeffs # zero + +1 +2 + +Atoms # dielectric + +10 2 1 7.0000000000000007e-02 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 +11 2 2 8.9999999999999997e-02 1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 +12 2 1 -2.7000000000000002e-01 3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 +13 2 2 8.9999999999999997e-02 4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 +14 2 2 8.9999999999999997e-02 2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 + 2 1 2 3.1000000000000000e-01 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 + 3 1 1 -2.0000000000000000e-02 -6.9435377880558602e-01 1.2440473127136711e+00 -6.2233801468892025e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 + 4 1 2 8.9999999999999997e-02 -1.5771614164685133e+00 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-0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 +21 4 5 -8.4719999999999995e-01 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 +22 4 2 4.2359999999999998e-01 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 +23 4 2 4.2359999999999998e-01 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 +24 5 5 -8.4719999999999995e-01 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 +25 5 2 4.2359999999999998e-01 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 +26 5 2 4.2359999999999998e-01 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00 -0.0406403 0.572055 -0.819208 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-7.6764845099077425e-04 -7.7217630460203659e-04 +8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04 +9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03 +10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04 +11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03 +12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03 +13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04 +14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03 +15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 +16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 +17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 +18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 +19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 +20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 +21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 +22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 +23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 +24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 +25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 +26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 +27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 +28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 +29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 + +Bonds + +1 5 1 2 +2 3 1 3 +3 2 3 4 +4 2 3 5 +5 1 3 6 +6 3 6 8 +7 4 6 7 +8 5 8 9 +9 3 8 10 +10 2 10 11 +11 1 10 12 +12 1 10 16 +13 2 12 13 +14 2 12 14 +15 2 12 15 +16 4 16 17 +17 5 18 19 +18 5 18 20 +19 5 21 22 +20 5 21 23 +21 5 24 25 +22 5 24 26 +23 5 27 28 +24 5 27 29 + +Angles + +1 4 2 1 3 +2 4 1 3 5 +3 4 1 3 4 +4 4 1 3 6 +5 4 4 3 5 +6 2 5 3 6 +7 2 4 3 6 +8 3 3 6 7 +9 3 3 6 8 +10 3 7 6 8 +11 2 6 8 9 +12 2 9 8 10 +13 3 6 8 10 +14 2 8 10 11 +15 3 8 10 16 +16 2 11 10 12 +17 1 12 10 16 +18 1 8 10 12 +19 2 11 10 16 +20 2 10 12 15 +21 2 10 12 14 +22 2 10 12 13 +23 4 13 12 15 +24 4 13 12 14 +25 4 14 12 15 +26 4 10 16 17 +27 1 19 18 20 +28 1 22 21 23 +29 1 25 24 26 +30 1 28 27 29 + +Dihedrals + +1 2 2 1 3 6 +2 2 2 1 3 4 +3 3 2 1 3 5 +4 1 1 3 6 8 +5 1 1 3 6 7 +6 5 4 3 6 8 +7 5 4 3 6 7 +8 5 5 3 6 8 +9 5 5 3 6 7 +10 4 3 6 8 9 +11 3 3 6 8 10 +12 3 7 6 8 9 +13 4 7 6 8 10 +14 2 6 8 10 12 +15 2 6 8 10 16 +16 2 6 8 10 11 +17 2 9 8 10 12 +18 4 9 8 10 16 +19 5 9 8 10 11 +20 5 8 10 12 13 +21 1 8 10 12 14 +22 5 8 10 12 15 +23 4 8 10 16 17 +24 5 11 10 12 13 +25 5 11 10 12 14 +26 5 11 10 12 15 +27 2 11 10 16 17 +28 2 12 10 16 17 +29 5 16 10 12 13 +30 5 16 10 12 14 +31 5 16 10 12 15 + +Impropers + +1 1 6 3 8 7 +2 2 8 6 10 9 diff --git a/unittest/force-styles/tests/in.dielectric b/unittest/force-styles/tests/in.dielectric new file mode 100644 index 0000000000..1df2f6b785 --- /dev/null +++ b/unittest/force-styles/tests/in.dielectric @@ -0,0 +1,30 @@ +variable newton_pair index on +variable newton_bond index on +variable bond_factor index 0.10 +variable angle_factor index 0.25 +variable dihedral_factor index 0.50 +variable units index real +variable input_dir index . +variable data_file index ${input_dir}/data.dielectric +variable pair_style index 'zero 8.0' +variable bond_style index zero +variable angle_style index zero +variable dihedral_style index zero +variable improper_style index zero +variable t_target index 100.0 + +atom_style dielectric +atom_modify map array +neigh_modify delay 2 every 2 check no +units ${units} +timestep 0.1 +newton ${newton_pair} ${newton_bond} +special_bonds lj/coul ${bond_factor} ${angle_factor} ${dihedral_factor} + +pair_style ${pair_style} +bond_style ${bond_style} +angle_style ${angle_style} +dihedral_style ${dihedral_style} +improper_style ${improper_style} + +read_data ${data_file} diff --git a/unittest/force-styles/tests/kspace-msm_dielectric.yaml b/unittest/force-styles/tests/kspace-msm_dielectric.yaml new file mode 100644 index 0000000000..1c23e9ceef --- /dev/null +++ b/unittest/force-styles/tests/kspace-msm_dielectric.yaml @@ -0,0 +1,90 @@ +--- +lammps_version: 10 Feb 2021 +tags: slow +date_generated: Fri Feb 26 23:09:26 2021 +epsilon: 5e-11 +prerequisites: ! | + atom dielectric + pair coul/msm/dielectric + kspace msm/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify compute no + kspace_style msm/dielectric 1.0e-4 + kspace_modify cutoff/adjust no + kspace_modify pressure/scalar no # required for OPENMP with msm +input_file: in.dielectric +pair_style: coul/msm/dielectric 12.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 -1.2431042274554520e-01 1.9802439635164294e-02 -1.2934560805652109e-01 + 2 2.8269278524385981e-02 -3.4942207920179560e-02 1.0640770297542697e-01 + 3 -8.1680189465386487e-03 -4.8785986221933948e-04 -5.6695928705039408e-03 + 4 4.7243507011203875e-02 5.7225810677036214e-03 2.2981157415777751e-02 + 5 4.3987668885808254e-02 2.8248082526437083e-03 1.9808257579061947e-02 + 6 8.8800593109410506e-02 3.0616972893154053e-02 1.7757857593900081e-01 + 7 -5.0486939698542926e-02 -4.9269456481661235e-02 -1.4635709147687803e-01 + 8 1.6854633689262176e-02 -5.3889877013588897e-02 -1.8285642394974652e-01 + 9 -1.8208650616643934e-02 2.4182790534936032e-02 9.4524210516868185e-02 + 10 -2.0672900504789076e-02 1.6267660397450753e-02 3.1642325617085749e-02 + 11 -2.6077347154308362e-02 2.5698647975433354e-02 3.9926142487441321e-02 + 12 1.3654719159291959e-01 -4.6387879848293581e-02 -1.2630362459819144e-01 + 13 -5.8109748793923867e-02 2.0198435165201065e-02 4.3686597342588833e-02 + 14 -4.1188291677340401e-02 1.5483839448333378e-02 3.3581503274580475e-02 + 15 -4.1921005103050787e-02 4.6161233544482179e-03 4.0635456166781297e-02 + 16 -2.2170937444674826e-01 1.5851926934095659e-01 1.9868545500611781e-01 + 17 1.6534628352924507e-01 -1.4039310969049748e-01 -1.0077971131805565e-01 + 18 2.9446307550914391e-01 2.1107871134197267e-01 -2.3822295188757561e-01 + 19 -1.1497979411501752e-01 -9.8017275380857638e-02 6.3040972959571770e-02 + 20 -1.7622648355130471e-01 -1.3725908418675883e-01 1.0944379079200225e-01 + 21 3.8912194870992411e-01 -1.8828921633907061e-01 -2.4484558396330772e-01 + 22 -2.1179780459421113e-01 1.1630259668318758e-01 5.7538328830163223e-02 + 23 -1.5378773433013196e-01 8.2471585685037790e-02 8.8670855699777451e-02 + 24 2.1889058460877792e-01 1.9224905198267170e-01 2.0132393658378891e-01 + 25 -4.8606884549553260e-02 -7.5467587141116996e-02 -5.3747830520043643e-02 + 26 -1.4967846816434563e-01 -1.1230654336245335e-01 -1.1936419612620909e-01 + 27 -3.3273527730870717e-01 2.9848870486028883e-02 -1.1257620438329453e-01 + 28 2.1291483938325045e-01 -4.0520384302646095e-02 8.8122927793408815e-02 + 29 1.5537778047382528e-01 2.1826593660998664e-02 4.1685376599454566e-02 +run_vdwl: 0 +run_coul: 0 +run_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_forces: ! |2 + 1 -1.2395679232547130e-01 2.0146109106531619e-02 -1.2827365729808804e-01 + 2 2.7886755727419794e-02 -3.5343748985890343e-02 1.0575224704522333e-01 + 3 -8.1625716027346681e-03 -4.8280853342611387e-04 -5.6177982175900729e-03 + 4 4.7257086969317325e-02 5.6839684424246639e-03 2.2777634266735503e-02 + 5 4.3963228900686525e-02 2.8319210572596903e-03 1.9581568716000513e-02 + 6 8.8542111460945233e-02 3.0663687272810280e-02 1.7623835677487854e-01 + 7 -5.0273595956547790e-02 -4.9409712631872479e-02 -1.4541278378595143e-01 + 8 1.7228328455862987e-02 -5.4120205381585490e-02 -1.8154834899604852e-01 + 9 -1.8485411346972853e-02 2.4302377543661862e-02 9.3708642953056934e-02 + 10 -2.0733723484382856e-02 1.6330981289874657e-02 3.1460670609309009e-02 + 11 -2.6150839514591746e-02 2.5829754004203991e-02 3.9722511565340235e-02 + 12 1.3683195341801987e-01 -4.6496929032343801e-02 -1.2561891227139674e-01 + 13 -5.8193952783161113e-02 2.0243309422281770e-02 4.3465650724609249e-02 + 14 -4.1278872269097378e-02 1.5532496933615860e-02 3.3394515434061488e-02 + 15 -4.1987051617676026e-02 4.5853844307510777e-03 4.0398393863355121e-02 + 16 -2.2207024887164900e-01 1.5899349683620562e-01 1.9759979720199139e-01 + 17 1.6564040019940926e-01 -1.4064308476091039e-01 -9.9954963656764692e-02 + 18 2.9554517271933162e-01 2.1285036802508378e-01 -2.3751859151483867e-01 + 19 -1.1535768373316745e-01 -9.8724859420955033e-02 6.3073202014246779e-02 + 20 -1.7685479806222060e-01 -1.3828729248251947e-01 1.0929448326376728e-01 + 21 3.8967934355535033e-01 -1.9034991050182742e-01 -2.4389765041573847e-01 + 22 -2.1209914094730067e-01 1.1729389051786178e-01 5.7400236525319739e-02 + 23 -1.5388644254257433e-01 8.3394125813440953e-02 8.8340605318399698e-02 + 24 2.1948400481473562e-01 1.9247712275756429e-01 2.0106466883697480e-01 + 25 -4.9063599855698650e-02 -7.5615031940232669e-02 -5.3977787588657525e-02 + 26 -1.4993706158308714e-01 -1.1244058819478711e-01 -1.1923046114238997e-01 + 27 -3.3281163635093119e-01 2.9767190575698314e-02 -1.1185904907137413e-01 + 28 2.1299846015761997e-01 -4.0390340379764550e-02 8.7603408024505169e-02 + 29 1.5539855333679903e-01 2.1856782655404510e-02 4.1246381941839563e-02 +... diff --git a/unittest/force-styles/tests/kspace-pppm_dielectric.yaml b/unittest/force-styles/tests/kspace-pppm_dielectric.yaml new file mode 100644 index 0000000000..9a4833d978 --- /dev/null +++ b/unittest/force-styles/tests/kspace-pppm_dielectric.yaml @@ -0,0 +1,89 @@ +--- +lammps_version: 2 Jun 2022 +date_generated: Sun Jun 5 11:47:58 2022 +epsilon: 7.5e-14 +skip_tests: +prerequisites: ! | + atom dielectric + pair coul/long/dielectric + kspace pppm/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify compute no + kspace_style pppm/dielectric 1.0e-6 + kspace_modify gewald 0.3 +input_file: in.dielectric +pair_style: coul/long/dielectric 8.0 +pair_coeff: ! | + * * +extract: ! 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| + atom dielectric + pair lj/long/coul/long/dielectric + kspace pppm/disp/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify compute no + kspace_style pppm/disp/dielectric 1.0e-5 + kspace_modify gewald 0.3 + kspace_modify force/disp/real 0.001 + kspace_modify force/disp/kspace 0.005 +input_file: in.dielectric +pair_style: lj/long/coul/long/dielectric long long 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_vdwl: 0 +run_coul: 0 +run_stress: ! 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| + atom dielectric + pair coul/cut/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.dielectric +pair_style: coul/cut/dielectric 8.0 +pair_coeff: ! | + 1 1 + 2 2 7.0 + 2 3 7.5 + 3 3 + 4 4 8.0 + 5 5 +extract: ! | + cut_coul 2 +natoms: 29 +init_vdwl: 0 +init_coul: -1.6270720580997668 +init_stress: ! |- + -3.5713714207793740e-01 -2.8078935505683300e-01 -9.8914556096499673e-01 -7.2262043240913010e-02 -1.2264220430160128e-01 4.5748472823212968e-02 +init_forces: ! |2 + 1 3.8969278764694713e-02 -1.0246334132546393e-03 7.4206330179761026e-03 + 2 -2.1134174221232802e-03 -6.0261871118319515e-02 -2.3235613173165380e-02 + 3 -2.6973608856894799e-04 -1.5002594313647160e-03 5.2813178596309521e-04 + 4 8.9662063621354137e-04 1.7643306885217823e-04 -5.3680195131562483e-03 + 5 -6.9342562701838577e-03 1.2264882646071867e-02 -1.3569098786614022e-03 + 6 3.5060698792442190e-02 -6.5188020878109099e-02 -5.1711194849922065e-02 + 7 -5.7191356035078871e-03 1.3045634164130269e-02 6.7754689993642384e-02 + 8 -2.9718083669643798e-02 7.2727093180817270e-02 4.2243873275634086e-02 + 9 3.1789583921195103e-02 -9.8651998343020422e-02 2.8717723394066582e-02 + 10 -5.1067808250566862e-03 7.3934394012401834e-03 -3.5334581341062892e-03 + 11 -1.6844266093789088e-02 2.2293015808582266e-02 -7.1243259593589334e-03 + 12 5.7572504009300952e-02 -1.3308179061057249e-02 2.2098332489433652e-02 + 13 -5.3720613841083276e-03 4.3657854099130224e-03 1.8555178030664056e-03 + 14 -2.1973243711431761e-02 1.0322839978677868e-02 3.4951863342062546e-03 + 15 5.9415991161152664e-03 -2.4292551695784346e-04 -1.8703461283733593e-02 + 16 -1.8288281884380322e-02 -6.3875839946378118e-03 4.8674090580776146e-02 + 17 -4.2213783031065884e-02 8.9535611157287601e-02 -1.2129715116075911e-01 + 18 -5.8126235563822183e-03 1.8205768400956471e-01 -1.6618574733715125e-01 + 19 3.1593965218707880e-02 -2.5150637821907903e-02 1.3136720115037517e-01 + 20 -5.6272372172188848e-02 -6.7250121511075012e-02 9.3456324515715367e-02 + 21 6.9952408748007414e-02 2.8056259338065222e-02 -1.7811685153312032e-01 + 22 2.4999207017236989e-02 -1.6635890602519493e-02 1.1474919942476801e-01 + 23 -7.7177080204682058e-02 -6.7734866104500482e-02 7.1667456048558287e-02 + 24 -2.6517940754153507e-02 2.0371901343696727e-01 -1.0477951882351583e-01 + 25 5.5476284150380126e-02 -7.1938288352785110e-02 6.7995800159027120e-02 + 26 -3.9355505454990239e-02 -1.4888664391188711e-01 -2.0141260355940084e-02 + 27 -6.4051467101888859e-02 1.8163546376478723e-01 -6.5777131190689814e-02 + 28 9.3967890617017130e-02 -7.7834513810279476e-02 6.4029117642704053e-02 + 29 -2.2480005763165722e-02 -1.0559672149328110e-01 1.2773655773676701e-03 +run_vdwl: 0 +run_coul: -1.6279844338440619 +run_stress: ! |- + -3.5884511139918063e-01 -2.8085342226235194e-01 -9.8828590018252904e-01 -7.2896447086299665e-02 -1.2402649890512296e-01 4.4478009742746086e-02 +run_forces: ! |2 + 1 3.8998940510124883e-02 -9.9335721351631948e-04 7.5194893057167547e-03 + 2 -2.2500451368359410e-03 -6.0307993251300165e-02 -2.3308919513993949e-02 + 3 -2.7096175843409592e-04 -1.5058130591018063e-03 5.2836414640139505e-04 + 4 9.1509088372596211e-04 1.7565022910291986e-04 -5.3864454603514567e-03 + 5 -6.9227097121450504e-03 1.2268329346267551e-02 -1.3755742929802191e-03 + 6 3.4985360414218375e-02 -6.5098418591521934e-02 -5.1635766701810561e-02 + 7 -5.6837337590225565e-03 1.2960003036661474e-02 6.7587550645274774e-02 + 8 -2.9554241666170503e-02 7.2645593425338620e-02 4.2315040009575700e-02 + 9 3.1740453111601487e-02 -9.8735486009139381e-02 2.8800352343835975e-02 + 10 -5.1150696583262146e-03 7.3888397241221515e-03 -3.5573833210676606e-03 + 11 -1.6843460984247334e-02 2.2304487259702525e-02 -7.1066220435402547e-03 + 12 5.7578786217636020e-02 -1.3289528590667673e-02 2.2169337456854860e-02 + 13 -5.3914355339089587e-03 4.3479916222814814e-03 1.8435970296558886e-03 + 14 -2.1980924862075129e-02 1.0346259172502811e-02 3.4972212533679603e-03 + 15 5.9716302120347443e-03 -2.7716690498504320e-04 -1.8769428665793817e-02 + 16 -1.8313254373362897e-02 -6.3755156908270189e-03 4.8624598933467815e-02 + 17 -4.2234002922777805e-02 8.9692275403849359e-02 -1.2135319243926365e-01 + 18 -6.6047567089239489e-03 1.8123360864653804e-01 -1.6541512462842878e-01 + 19 3.2209502117907324e-02 -2.4647338596010374e-02 1.3159027407059617e-01 + 20 -5.6078558470800607e-02 -6.6914262640868860e-02 9.2473232017072082e-02 + 21 7.0113224905005336e-02 2.7597233530514690e-02 -1.7802511887564279e-01 + 22 2.5428861163362564e-02 -1.6245400458843602e-02 1.1482535093513113e-01 + 23 -7.7750413052134898e-02 -6.7709008035909360e-02 7.1495473475670382e-02 + 24 -2.6922553723502204e-02 2.0404525778535060e-01 -1.0509187319606532e-01 + 25 5.6143083191674117e-02 -7.1840045498035035e-02 6.8585168460760002e-02 + 26 -3.9581615146914148e-02 -1.4925314633281192e-01 -2.0354055075273672e-02 + 27 -6.4367318662883727e-02 1.8189807095953728e-01 -6.5475178095861092e-02 + 28 9.4278607870065576e-02 -7.7938627869362773e-02 6.3984738236822089e-02 + 29 -2.2498484464890389e-02 -1.0577249139886814e-01 1.0148939898702580e-03 +... diff --git a/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml new file mode 100644 index 0000000000..713940b184 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml @@ -0,0 +1,92 @@ +--- +lammps_version: 2 Jun 2022 +date_generated: Sun Jun 5 11:47:57 2022 +epsilon: 2e-13 +skip_tests: single +prerequisites: ! | + atom dielectric + pair coul/long/dielectric + kspace ewald +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style pppm/dielectric 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.dielectric +pair_style: coul/long/dielectric 8.0 +pair_coeff: ! | + * * +extract: ! | + cut_coul 0 +natoms: 29 +init_vdwl: 0 +init_coul: -12.764472354523122 +init_stress: ! |- + -3.9632067580868002e-01 -7.4621041481496886e-01 -6.7722223884919353e-01 7.7680371362448097e-02 -1.1370103909189347e-01 1.6768462396072983e-01 +init_forces: ! |2 + 1 4.7216130618938403e-02 -6.7379228277100007e-03 5.4163685229554597e-03 + 2 -4.2146678546406743e-03 -5.0250115389891298e-02 -2.2990080600894351e-02 + 3 2.3815186365223345e-04 -1.4584917775814455e-03 2.6171504750286073e-04 + 4 -1.4120085324675260e-03 3.1206965161445250e-04 -4.1985587336587334e-03 + 5 -9.4009895378253348e-03 1.1543828684121571e-02 -1.2119339814404971e-03 + 6 2.6074215865186441e-02 -6.7536922961656559e-02 -4.4632463753853185e-02 + 7 -1.4474939035446844e-03 1.5503216535233014e-02 6.6443888592924549e-02 + 8 -2.7280614910609551e-02 7.8874350515755282e-02 4.1190622423608582e-02 + 9 2.8273382924928241e-02 -1.0106644187171693e-01 2.4634444823431342e-02 + 10 -4.2240244789892092e-03 6.1439366615400120e-03 -4.0929831031492206e-03 + 11 -1.5670159784483308e-02 1.7869992676002724e-02 -9.8070146167755709e-03 + 12 4.9753741827908392e-02 -8.3893422785020957e-03 2.4853460357152194e-02 + 13 -1.2816799646996524e-03 -1.3729778216013886e-04 -3.0924001038008346e-03 + 14 -1.8339346331904947e-02 6.2020402043471761e-03 -1.6704204620636525e-03 + 15 6.1621334837421646e-03 -3.4809737560748907e-03 -1.7581719741800277e-02 + 16 -1.2790561123219617e-02 -8.8970511663584214e-03 3.3390915115038985e-02 + 17 -4.2110303204600845e-02 1.0729722794776389e-01 -1.1547625477433053e-01 + 18 6.4884833814997161e-03 8.3475732027143201e-02 -1.3709852676515291e-01 + 19 3.4613441518584455e-02 -1.2545843863972244e-02 9.5705648911045729e-02 + 20 -5.0604358937625646e-02 -6.9213884023417799e-02 7.1664578329557443e-02 + 21 3.2893584500488030e-02 7.5435023650051253e-02 -1.5488649802563570e-01 + 22 3.1625598143495283e-02 -9.4772038588418171e-03 1.0287417716029769e-01 + 23 -7.1685695205557426e-02 -5.9047683599520485e-02 6.0573488487053961e-02 + 24 -2.7269012369860089e-02 1.5933456948396091e-01 -8.6431803525476511e-02 + 25 5.3080163951159935e-02 -5.1026643004111673e-02 5.9321171853215879e-02 + 26 -3.5411171923804524e-02 -1.1257198482763967e-01 1.7158644812652203e-02 + 27 -3.5148779688420090e-02 1.7448840062595766e-01 -6.3977928284978947e-02 + 28 7.5292449042291820e-02 -7.3605839335243672e-02 6.1654321670322310e-02 + 29 -3.3420609369621941e-02 -1.0103674633909202e-01 2.0051403662517181e-03 +run_vdwl: 0 +run_coul: -12.773824418380013 +run_stress: ! |- + -3.9804307049297749e-01 -7.4654863270785299e-01 -6.7650144046605187e-01 7.7029388544961039e-02 -1.1515744741149161e-01 1.6651338796048221e-01 +run_forces: ! |2 + 1 4.7221906755369053e-02 -6.7030684496619452e-03 5.4576377078995372e-03 + 2 -4.3287408522769940e-03 -5.0294503250295282e-02 -2.3029388962481915e-02 + 3 2.3645072237766357e-04 -1.4642092574076806e-03 2.5932799044694349e-04 + 4 -1.3953725494749523e-03 3.1228950597146253e-04 -4.2076850985802950e-03 + 5 -9.3855311641697341e-03 1.1546902120989015e-02 -1.2175576206120082e-03 + 6 2.6005640065262618e-02 -6.7448120593009156e-02 -4.4475278202443555e-02 + 7 -1.4075288101258697e-03 1.5434388012888923e-02 6.6215761076718338e-02 + 8 -2.7137418936971656e-02 7.8797791775351345e-02 4.1178137774768489e-02 + 9 2.8241718260336713e-02 -1.0114904597446933e-01 2.4771439783968230e-02 + 10 -4.2292213283454021e-03 6.1362378702621611e-03 -4.1053162594242472e-03 + 11 -1.5665403095812689e-02 1.7874990387877696e-02 -9.7781100098075276e-03 + 12 4.9748091172432049e-02 -8.3651904319244196e-03 2.4877088096158077e-02 + 13 -1.2976408841127891e-03 -1.5732141721312771e-04 -3.0902654378265012e-03 + 14 -1.8345395530128331e-02 6.2221622454274681e-03 -1.6529659626913847e-03 + 15 6.1915290530257299e-03 -3.5168552261386574e-03 -1.7628621691508473e-02 + 16 -1.2794297576231782e-02 -8.9047149127808676e-03 3.3405284380686552e-02 + 17 -4.2144530019833752e-02 1.0744928650929164e-01 -1.1559136109471285e-01 + 18 5.6069415338375044e-03 8.2580779526266884e-02 -1.3643261876485943e-01 + 19 3.5260054981193618e-02 -1.2025438382734293e-02 9.5975176127679140e-02 + 20 -5.0353527707873609e-02 -6.8830159824218001e-02 7.0734580307316913e-02 + 21 3.3055054113120590e-02 7.5120407047677237e-02 -1.5490061357273191e-01 + 22 3.2044663330564993e-02 -9.1489802348082763e-03 1.0299937441231991e-01 + 23 -7.2258357323069650e-02 -5.9080657861850176e-02 6.0451287272706031e-02 + 24 -2.7700490010086530e-02 1.5977285305144767e-01 -8.6826043782041659e-02 + 25 5.3774152974753367e-02 -5.0984723063350390e-02 5.9951039213889050e-02 + 26 -3.5644091844369445e-02 -1.1301399569166865e-01 1.6981244042027145e-02 + 27 -3.5437687186146191e-02 1.7476783465791443e-01 -6.3774765444121598e-02 + 28 7.5593720761250011e-02 -7.3716095532773696e-02 6.1660986389787731e-02 + 29 -3.3454688904494531e-02 -1.0121284260706206e-01 1.7922273274712669e-03 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml new file mode 100644 index 0000000000..ac80a59447 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml @@ -0,0 +1,94 @@ +--- +lammps_version: 2 Jun 2022 +date_generated: Sun Jun 5 11:47:57 2022 +epsilon: 2e-13 +skip_tests: single +prerequisites: ! | + atom dielectric + pair lj/cut/coul/cut/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.dielectric +pair_style: lj/cut/coul/cut/dielectric 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 2 +natoms: 29 +init_vdwl: 749.2372261744107 +init_coul: -2.2172971529979915 +init_stress: ! |2- + 2.1789032040011703e+03 2.1980296226965111e+03 4.6641320003755554e+03 -7.5962362887040160e+02 2.4590035446162030e+01 6.6652510597035143e+02 +init_forces: ! |2 + 1 -2.3294420995765872e+01 2.6994465150249829e+02 3.3273569913923376e+02 + 2 1.5829093411789319e+02 1.3021228374705882e+02 -1.8632945386356391e+02 + 3 -1.3528930717680649e+02 -3.8704463376732781e+02 -1.4568925612931545e+02 + 4 -7.8702130499372025e+00 2.1352282956040529e+00 -5.6008212380423972e+00 + 5 -2.5246099829977968e+00 -4.0398861854152157e+00 1.2151347148105136e+01 + 6 -8.3187159492168303e+02 9.6387646547301028e+02 1.1508584380475938e+03 + 7 5.8197696930560916e+01 -3.3607709058635970e+02 -1.7178948459687756e+03 + 8 1.4448420837926491e+02 -1.0920203343172346e+02 3.9994818672657021e+02 + 9 7.9188734867030234e+01 8.5174357785743453e+01 3.5035047470796894e+02 + 10 5.3118364541024414e+02 -6.1040251502641911e+02 -1.8356226038445442e+02 + 11 -2.3702102237609441e+00 -5.8881381286755046e+00 -9.6684629648574223e+00 + 12 1.7584727701368713e+01 1.0619811335621414e+01 -7.9033414578991836e+00 + 13 8.0919919905611462e+00 -3.2100099724374105e+00 -1.4911554671749166e-01 + 14 -3.4066383520829762e+00 6.9414041196824527e-01 -8.7509858912485736e+00 + 15 -2.0070909472290605e-01 8.4817754715280760e+00 2.9963654510440163e+00 + 16 4.6324502643372762e+02 -3.3088369250762952e+02 -1.1892543434700769e+03 + 17 -4.5338399021972424e+02 3.1564818799492878e+02 1.2057072634902349e+03 + 18 3.3072958725370257e-03 8.2686831829560201e-02 -1.4141521125196704e-01 + 19 2.8604992254538920e-02 -2.9760063761604783e-02 8.1551496941216009e-02 + 20 -5.7473373620847701e-02 -4.3293835503472253e-02 6.1559884836961974e-02 + 21 -7.1533123312253977e+01 -8.1624660728545265e+01 2.2571152938303931e+02 + 22 -1.0805810833805909e+02 -2.6156296398729360e+01 -1.6946328563103364e+02 + 23 1.7956661108786219e+02 1.0775461836960672e+02 -5.6231347196777250e+01 + 24 3.6549719314977544e+01 -2.1164458017178578e+02 1.1221001792284775e+02 + 25 -1.4845269285608160e+02 2.3853075761507686e+01 -1.2478778352905718e+02 + 26 1.1187720607678698e+02 1.8776883996072669e+02 1.2608666569451243e+01 + 27 5.1760890406149173e+01 -2.2686143761501393e+02 9.0772192790296970e+01 + 28 -1.8032886976019998e+02 7.7442061025399042e+01 -1.2199865251972031e+02 + 29 1.2858865665314352e+02 1.4941984445229608e+02 3.1232078244627552e+01 +run_vdwl: 719.44587524952 +run_coul: -2.2156577114907288 +run_stress: ! |2- + 2.1325416834918383e+03 2.1539109583465283e+03 4.3964021132751004e+03 -7.3878863946661454e+02 4.1585230190522324e+01 6.2788446408022423e+02 +run_forces: ! |2 + 1 -2.0260531945942390e+01 2.6686052784824216e+02 3.2359555221463933e+02 + 2 1.5299170088950251e+02 1.2592759290531079e+02 -1.7964598236552865e+02 + 3 -1.3353652546744053e+02 -3.7923887988987889e+02 -1.4291784973467520e+02 + 4 -7.8366134413829167e+00 2.1278676749016574e+00 -5.5898964498857575e+00 + 5 -2.5083849923250998e+00 -4.0127357710352936e+00 1.2102205856980632e+01 + 6 -8.0678115807491940e+02 9.2159344278175081e+02 1.0270338070680652e+03 + 7 5.5774821869383985e+01 -3.1116354949021957e+02 -1.5746388509464987e+03 + 8 1.3450247100958674e+02 -1.0057564707041412e+02 3.8856072474495988e+02 + 9 7.6778366139449773e+01 8.2402096078376459e+01 3.3947310197189785e+02 + 10 5.2127425711986564e+02 -5.9919256607524210e+02 -1.8126358126146789e+02 + 11 -2.3745570695588514e+00 -5.8420113503689626e+00 -9.6144372700712744e+00 + 12 1.7561596538345590e+01 1.0613629921463042e+01 -8.0380519653323432e+00 + 13 8.0463786768562393e+00 -3.1758448802098900e+00 -1.4639227060120361e-01 + 14 -3.3631175476919397e+00 6.7273297662876730e-01 -8.6347855481869367e+00 + 15 -2.1870412343489970e-01 8.4996404155266809e+00 3.0200752195358778e+00 + 16 4.3474681500958587e+02 -3.1171887586280798e+02 -1.1134782385329556e+03 + 17 -4.2474141573690059e+02 2.9626134493601728e+02 1.1301272573072270e+03 + 18 2.3957635585246796e-03 8.2179961919637348e-02 -1.4027398223080798e-01 + 19 2.9208053090156599e-02 -2.9501819183915645e-02 8.1689680344238264e-02 + 20 -5.7220460440298312e-02 -4.3001732145308877e-02 6.0510559051407189e-02 + 21 -7.0458687750660417e+01 -7.9760026051817491e+01 2.2153033839205426e+02 + 22 -1.0635855668802422e+02 -2.5911971552561749e+01 -1.6634329153246696e+02 + 23 1.7679254926455948e+02 1.0564570331429090e+02 -5.5170062168300589e+01 + 24 3.8163687795543481e+01 -2.1006067497259926e+02 1.1263531873125325e+02 + 25 -1.4912806388007252e+02 2.3708523203496121e+01 -1.2542451072068255e+02 + 26 1.1093856575901825e+02 1.8632954460481537e+02 1.2820023616217650e+01 + 27 5.0752788066788099e+01 -2.2277623008397296e+02 8.8532781226689110e+01 + 28 -1.7686116000861398e+02 7.5939433036194600e+01 -1.1943685874340260e+02 + 29 1.2612909523227358e+02 1.4683725694352310e+02 3.0909676903371725e+01 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml new file mode 100644 index 0000000000..315db0feb8 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml @@ -0,0 +1,94 @@ +--- +lammps_version: 2 Jun 2022 +date_generated: Sun Jun 5 11:47:57 2022 +epsilon: 5e-14 +skip_tests: single +prerequisites: ! | + atom dielectric + pair lj/cut/coul/debye/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.dielectric +pair_style: lj/cut/coul/debye/dielectric 1.4 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 2 +natoms: 29 +init_vdwl: 749.2372261744107 +init_coul: -0.453841549211297 +init_stress: ! |2- + 2.1790427913732965e+03 2.1985670170467010e+03 4.6649940254471439e+03 -7.5966840185927333e+02 2.4669592772539595e+01 6.6656386736058641e+02 +init_forces: ! |2 + 1 -2.3307229383266996e+01 2.6995776712265945e+02 3.3270161124718533e+02 + 2 1.5826349417165275e+02 1.3023112365488237e+02 -1.8627245039605054e+02 + 3 -1.3528920299182568e+02 -3.8704416579257901e+02 -1.4569003546603216e+02 + 4 -7.8705167734825743e+00 2.1360802287231948e+00 -5.5950662047806370e+00 + 5 -2.5184199182855949e+00 -4.0470424000266414e+00 1.2152507070255092e+01 + 6 -8.3188786389030179e+02 9.6391346618050454e+02 1.1508688957029192e+03 + 7 5.8200148523680333e+01 -3.3607938488629367e+02 -1.7179240970492883e+03 + 8 1.4450698429825641e+02 -1.0924757120516352e+02 3.9994374941876833e+02 + 9 7.9160005637673436e+01 8.5239895625877139e+01 3.5029842997040635e+02 + 10 5.3118609348470829e+02 -6.1040512321217750e+02 -1.8355942011460579e+02 + 11 -2.3569977435584697e+00 -5.9034417556285979e+00 -9.6617506857129154e+00 + 12 1.7536760274894299e+01 1.0631770975177549e+01 -7.9244108105262008e+00 + 13 8.0955062655249499e+00 -3.2075936227945925e+00 -1.4968728644508020e-01 + 14 -3.3898246634555722e+00 6.8826494283852357e-01 -8.7473430931886238e+00 + 15 -2.0401444076167513e-01 8.4808618305012260e+00 3.0091548053886652e+00 + 16 4.6325009608594650e+02 -3.3087110571702283e+02 -1.1892587958422396e+03 + 17 -4.5333769606790270e+02 3.1555453542829514e+02 1.2057891726204259e+03 + 18 -1.3113356669009686e-02 5.3131278982315577e-03 -9.5860868041130490e-02 + 19 4.3525843582272412e-02 1.9995856639011361e-02 7.7707035394659715e-02 + 20 -5.2113674347746657e-02 -6.0608531147807121e-02 5.6096715697675971e-02 + 21 -7.1530407752515174e+01 -8.1569801762038779e+01 2.2576552522303697e+02 + 22 -1.0805303335873785e+02 -2.6191724256507918e+01 -1.6949164491804905e+02 + 23 1.7957302207638850e+02 1.0777356501993265e+02 -5.6262495822096504e+01 + 24 3.6564206093359850e+01 -2.1169726524452702e+02 1.1211488320681585e+02 + 25 -1.4845227161458564e+02 2.3877504212907702e+01 -1.2479697980238090e+02 + 26 1.1187424375349835e+02 1.8780793870533472e+02 1.2656882652872108e+01 + 27 5.1790732915559545e+01 -2.2692432382662844e+02 9.0802827722164437e+01 + 28 -1.8034484450981202e+02 7.7484602679937353e+01 -1.2201795083491248e+02 + 29 1.2856273071478316e+02 1.4944646662042760e+02 3.1210545803020260e+01 +run_vdwl: 719.4454512585348 +run_coul: -0.4523971147564384 +run_stress: ! |2- + 2.1326803704001968e+03 2.1544484333864548e+03 4.3972604349685107e+03 -7.3883319891582300e+02 4.1663288995722283e+01 6.2792362669843919e+02 +run_forces: ! |2 + 1 -2.0274215780045068e+01 2.6687309856417181e+02 3.2356233345725616e+02 + 2 1.5296509276086525e+02 1.2594701888239302e+02 -1.7958977746082800e+02 + 3 -1.3353643631635472e+02 -3.7923844065251456e+02 -1.4291860232396260e+02 + 4 -7.8368980095852718e+00 2.1286998947899294e+00 -5.5841216601346861e+00 + 5 -2.5021799738629498e+00 -4.0199000851740845e+00 1.2103336843159406e+01 + 6 -8.0679620992595130e+02 9.2162924992589410e+02 1.0270430648975223e+03 + 7 5.5777145289063597e+01 -3.1116547648946266e+02 -1.5746658117291358e+03 + 8 1.3452311370572608e+02 -1.0062025667445165e+02 3.8855428217701109e+02 + 9 7.6749746718599738e+01 8.2468560441180088e+01 3.3942206100249609e+02 + 10 5.2127731447063013e+02 -5.9919582177169445e+02 -1.8126092419658201e+02 + 11 -2.3613071952349962e+00 -5.8573604096643779e+00 -9.6076657998819268e+00 + 12 1.7513584089234918e+01 1.0625571456230279e+01 -8.0592569119630237e+00 + 13 8.0499029240931463e+00 -3.1734415316582258e+00 -1.4691186863163586e-01 + 14 -3.3461929782909734e+00 6.6684808204240642e-01 -8.6311436240637995e+00 + 15 -2.2200687594519991e-01 8.4987958613698300e+00 3.0329455695240206e+00 + 16 4.3475136279816752e+02 -3.1170569899728304e+02 -1.1134813344481831e+03 + 17 -4.2469445455853696e+02 2.9616683900897686e+02 1.1302079682990006e+03 + 18 -1.3816225489295706e-02 4.6132773611968093e-03 -9.5323836776079224e-02 + 19 4.3938286513256979e-02 2.0362929121195743e-02 7.7856493572922972e-02 + 20 -5.1823687432405743e-02 -6.0248245707817220e-02 5.5421713397408374e-02 + 21 -7.0456025865681681e+01 -7.9704697867238963e+01 2.2158319609453224e+02 + 22 -1.0635311845831943e+02 -2.5947600542003087e+01 -1.6637083364626670e+02 + 23 1.7679870227105656e+02 1.0566436179726887e+02 -5.5200949899583676e+01 + 24 3.8178905279222960e+01 -2.1011241318436174e+02 1.1254026226327932e+02 + 25 -1.4912778580774369e+02 2.3732897083805831e+01 -1.2543383916324633e+02 + 26 1.1093504102721595e+02 1.8636769273807451e+02 1.2868342316903263e+01 + 27 5.0781894030947456e+01 -2.2283867869321264e+02 8.8562633418380500e+01 + 28 -1.7687618782159447e+02 7.5981595077790985e+01 -1.1945539475239681e+02 + 29 1.2610291582873170e+02 1.4686383012395589e+02 3.0888186775600918e+01 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml new file mode 100644 index 0000000000..6ef5d2c9bf --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml @@ -0,0 +1,99 @@ +--- +lammps_version: 2 Jun 2022 +date_generated: Sun Jun 5 11:47:57 2022 +epsilon: 7.5e-14 +skip_tests: single +prerequisites: ! | + atom dielectric + pair lj/cut/coul/long/dielectric + kspace pppm/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style pppm/dielectric 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.dielectric +pair_style: lj/cut/coul/long/dielectric 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 749.2372261744107 +init_coul: -12.764472354523122 +init_stress: ! |2- + 2.1789893904390310e+03 2.1981494802837110e+03 4.6647221131957231e+03 -7.5948778921182122e+02 2.4637691722063732e+01 6.6668830146141090e+02 +init_forces: ! |2 + 1 -2.3286174143911666e+01 2.6993893821308376e+02 3.3273369487473877e+02 + 2 1.5828133163638449e+02 1.3019983831997891e+02 -1.8631981366975234e+02 + 3 -1.3528879928885425e+02 -3.8704459199967403e+02 -1.4568952254605387e+02 + 4 -7.8725216791058870e+00 2.1353639321868152e+00 -5.5996517772628991e+00 + 5 -2.5270767162654368e+00 -4.0406072393771648e+00 1.2151492124002358e+01 + 6 -8.3188058140461067e+02 9.6387411657092673e+02 1.1508655167786897e+03 + 7 5.8201968572260881e+01 -3.3607463300398842e+02 -1.7178961567701756e+03 + 8 1.4448664584802395e+02 -1.0919588617438859e+02 3.9994713347571820e+02 + 9 7.9185218666033961e+01 8.5171943342214746e+01 3.5034639142939841e+02 + 10 5.3118452816659021e+02 -6.1040376452915882e+02 -1.8356281990942350e+02 + 11 -2.3686858863416718e+00 -5.8898940148828860e+00 -9.6688794102782225e+00 + 12 1.7576908939187316e+01 1.0624730172403968e+01 -7.9005863300314649e+00 + 13 8.0973592781065875e+00 -3.2099461247138898e+00 -1.5205639881767744e-01 + 14 -3.4036114754537570e+00 6.9256385245422691e-01 -8.7523895067458426e+00 + 15 -1.9838785840233089e-01 8.4811355785451372e+00 2.9955798222422607e+00 + 16 4.6325052415448880e+02 -3.3088620197480122e+02 -1.1892696266455432e+03 + 17 -4.5338533090954508e+02 3.1565027690770086e+02 1.2057268653196707e+03 + 18 -1.2374146488658828e-02 5.0073709534213147e-02 -1.0609803461877558e-01 + 19 3.4932595239086491e-02 -1.2784321837371430e-02 9.7438148237622133e-02 + 20 -5.1599514088180191e-02 -7.0224727471959861e-02 7.2026471068359882e-02 + 21 -7.1533268155859403e+01 -8.1540291838802247e+01 2.2574083245066171e+02 + 22 -1.0805678212180881e+02 -2.6203276757695246e+01 -1.6947625431323814e+02 + 23 1.7957295281239053e+02 1.0776197954082497e+02 -5.6245239243178951e+01 + 24 3.6564154580825573e+01 -2.1165664059104685e+02 1.1209665698612777e+02 + 25 -1.4846188055766945e+02 2.3856102627263009e+01 -1.2479708577213631e+02 + 26 1.1187593553490971e+02 1.8778526224944696e+02 1.2667301882978261e+01 + 27 5.1775264052639614e+01 -2.2688020067687808e+02 9.0785175512774316e+01 + 28 -1.8033786288346332e+02 7.7460473243543007e+01 -1.2200797020049461e+02 + 29 1.2857721190478765e+02 1.4942614571460948e+02 3.1218045251443211e+01 +run_vdwl: 719.4456726924075 +run_coul: -12.7353804433069 +run_stress: ! |2- + 2.1326275178321880e+03 2.1540307377181516e+03 4.3969906672108054e+03 -7.3865275316899033e+02 4.1632604721737273e+01 6.2804753817408118e+02 +run_forces: ! |2 + 1 -2.0252579201775298e+01 2.6685458181413577e+02 3.2359388408004264e+02 + 2 1.5298241409529655e+02 1.2591543640822537e+02 -1.7963667094417320e+02 + 3 -1.3353603656114632e+02 -3.7923886687284829e+02 -1.4291812947798041e+02 + 4 -7.8389214359895201e+00 2.1280125500682203e+00 -5.5887048693118881e+00 + 5 -2.5108529039281473e+00 -4.0134453944969692e+00 1.2102355523517906e+01 + 6 -8.0679028747892880e+02 9.2159111835190765e+02 1.0270407076371089e+03 + 7 5.5779147495126807e+01 -3.1116108144521712e+02 -1.5746399501308993e+03 + 8 1.3450499468984302e+02 -1.0056967489513424e+02 3.8855934583311728e+02 + 9 7.6774861780613392e+01 8.2399790304278412e+01 3.3946923108356879e+02 + 10 5.2127507824736199e+02 -5.9919375415092236e+02 -1.8126411002328371e+02 + 11 -2.3730241143266722e+00 -5.8437712780786475e+00 -9.6148365370578137e+00 + 12 1.7553761950409775e+01 1.0618527650832590e+01 -8.0353575511458324e+00 + 13 8.0517481167878344e+00 -3.1757790199830933e+00 -1.4931726527303202e-01 + 14 -3.3600804083920797e+00 6.7115990922993529e-01 -8.6361682069391943e+00 + 15 -2.1638368438369782e-01 8.4990156872074536e+00 3.0193112281863024e+00 + 16 4.3475198408542224e+02 -3.1172110706806285e+02 -1.1134925068040984e+03 + 17 -4.2474237904608151e+02 2.9626311496057019e+02 1.1301458844347576e+03 + 18 -1.3340771075691723e-02 4.9378733673067679e-02 -1.0519157302984471e-01 + 19 3.5554019142942768e-02 -1.2432173153909969e-02 9.7654579038677747e-02 + 20 -5.1313724303262739e-02 -6.9850616520923683e-02 7.1050028946576180e-02 + 21 -7.0459114143727845e+01 -7.9675386471627405e+01 2.2155911314507483e+02 + 22 -1.0635689885265255e+02 -2.5959094859731024e+01 -1.6635576615162216e+02 + 23 1.7679885108312430e+02 1.0565294517138175e+02 -5.5183922538067591e+01 + 24 3.8178443245632209e+01 -2.1007237452777082e+02 1.1252191848094802e+02 + 25 -1.4913731490409080e+02 2.3711542974720807e+01 -1.2543384135860936e+02 + 26 1.1093703918406416e+02 1.8634557933190652e+02 1.2878773247859675e+01 + 27 5.0766748013931959e+01 -2.2279500870246375e+02 8.8545430125799356e+01 + 28 -1.7686973159396652e+02 7.5957723646532244e+01 -1.1944584241209397e+02 + 29 1.2611763281801181e+02 1.4684369998134130e+02 3.0895656415619577e+01 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml new file mode 100644 index 0000000000..23dc54a136 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml @@ -0,0 +1,100 @@ +--- +lammps_version: 2 Jun 2022 +date_generated: Sun Jun 5 11:47:57 2022 +epsilon: 7.5e-14 +skip_tests: gpu single +prerequisites: ! | + atom dielectric + pair lj/cut/coul/msm/dielectric + kspace msm/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style msm/dielectric 1.0e-4 + kspace_modify compute no + kspace_modify cutoff/adjust no + kspace_modify pressure/scalar no # required for OPENMP with msm +input_file: in.dielectric +pair_style: lj/cut/coul/msm/dielectric 12.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 749.2346094132243 +init_coul: -29.70925961533066 +init_stress: ! |2- + 2.1789560441420208e+03 2.1980819715214766e+03 4.6646375483486836e+03 -7.5946546444355715e+02 2.4645510027521585e+01 6.6670910164701684e+02 +init_forces: ! |2 + 1 -2.3292873513516014e+01 2.6993945119176516e+02 3.3273943940490079e+02 + 2 1.5828443940879242e+02 1.3019608106853011e+02 -1.8632371068161325e+02 + 3 -1.3528922598585643e+02 -3.8704474519286561e+02 -1.4568911629958581e+02 + 4 -7.8704788266796895e+00 2.1358082724794132e+00 -5.6013907696743885e+00 + 5 -2.5250470315782123e+00 -4.0393246379098082e+00 1.2150491628502039e+01 + 6 -8.3187229433473499e+02 9.6388088755172453e+02 1.1508506498251068e+03 + 7 5.8196832682789250e+01 -3.3608075408855814e+02 -1.7178867835004614e+03 + 8 1.4448389454013949e+02 -1.0920570204693719e+02 3.9995620694323009e+02 + 9 7.9188698927667730e+01 8.5177110984807982e+01 3.5034562361416681e+02 + 10 5.3118399579697586e+02 -6.1040217798625724e+02 -1.8356362793009529e+02 + 11 -2.3697084769505512e+00 -5.8876939946615074e+00 -9.6702570644123931e+00 + 12 1.7582532611802932e+01 1.0618099896891673e+01 -7.8977968340952778e+00 + 13 8.0956393085803597e+00 -3.2082505793911271e+00 -1.5237512336727776e-01 + 14 -3.4058945671555638e+00 6.9468397988539154e-01 -8.7528221436476503e+00 + 15 -2.0005670988592508e-01 8.4825505284514016e+00 2.9946191361146970e+00 + 16 4.6324833616193962e+02 -3.3088107910865062e+02 -1.1892639277238359e+03 + 17 -4.5338577483115978e+02 3.1564497000797678e+02 1.2057151805155029e+03 + 18 -5.0366103866113223e-03 7.3185171125866477e-02 -1.2502537703187283e-01 + 19 3.2556059737927141e-02 -2.4659473952600423e-02 1.0859360489498640e-01 + 20 -5.5212199413909653e-02 -8.0107043777652306e-02 8.2565597299729759e-02 + 21 -7.1531196591456663e+01 -8.1529001421654272e+01 2.2572521949880743e+02 + 22 -1.0805810454204224e+02 -2.6206570602390844e+01 -1.6946717589225798e+02 + 23 1.7957039460612467e+02 1.0775610657712568e+02 -5.6237479510609568e+01 + 24 3.6562330475053592e+01 -2.1163107012721099e+02 1.1209170307970913e+02 + 25 -1.4845967047995876e+02 2.3846747629736665e+01 -1.2479343652329726e+02 + 26 1.1187381966366785e+02 1.8777178064050872e+02 1.2669005304644061e+01 + 27 5.1767688363504675e+01 -2.2685446173388769e+02 9.0770752807003433e+01 + 28 -1.8033185064001378e+02 7.7445560434804904e+01 -1.2200002478110378e+02 + 29 1.2858126673401298e+02 1.4941257410229190e+02 3.1224899195205538e+01 +run_vdwl: 719.4432875326798 +run_coul: -29.65032506486627 +run_stress: ! |2- + 2.1325946385449270e+03 2.1539635752735121e+03 4.3969077231176789e+03 -7.3862995604972059e+02 4.1640564667399609e+01 6.2806882000841892e+02 +run_forces: ! |2 + 1 -2.0259204800196937e+01 2.6685515430247017e+02 3.2359955072454983e+02 + 2 1.5298544040612373e+02 1.2591159781035589e+02 -1.7964050221144018e+02 + 3 -1.3353645516692612e+02 -3.7923901636241465e+02 -1.4291772579007767e+02 + 4 -7.8368787063585463e+00 2.1284520796101627e+00 -5.5904578096632900e+00 + 5 -2.5088227462641930e+00 -4.0121693626379304e+00 1.2101356939910008e+01 + 6 -8.0678163569949129e+02 9.2159785124182986e+02 1.0270267630769590e+03 + 7 5.5773980929129301e+01 -3.1116738245862808e+02 -1.5746313818362541e+03 + 8 1.3450183987292397e+02 -1.0057921537031470e+02 3.8856836863853363e+02 + 9 7.6778382178604048e+01 8.2404935976028966e+01 3.3946848319398367e+02 + 10 5.2127460997568312e+02 -5.9919222608770110e+02 -1.8126496130611883e+02 + 11 -2.3740532326768427e+00 -5.8415649034013875e+00 -9.6162247516371426e+00 + 12 1.7559397787092109e+01 1.0611909534459590e+01 -8.0325301001614786e+00 + 13 8.0500246607582753e+00 -3.1740827260453086e+00 -1.4964524395649664e-01 + 14 -3.3623698524186603e+00 6.7327909721431445e-01 -8.6366123984072249e+00 + 15 -2.1805043528341020e-01 8.5004204177201572e+00 3.0183356569480373e+00 + 16 4.3474996046741296e+02 -3.1171610081374007e+02 -1.1134873333675359e+03 + 17 -4.2474302130922177e+02 2.9625795514391001e+02 1.1301346823708736e+03 + 18 -5.9623019866188792e-03 7.2638954002393549e-02 -1.2396391166657704e-01 + 19 3.3164204940938670e-02 -2.4378502273185255e-02 1.0874674949492137e-01 + 20 -5.4955201912676353e-02 -7.9796616037251591e-02 8.1527950844887495e-02 + 21 -7.0457111439606948e+01 -7.9664268398476963e+01 2.2154376043131899e+02 + 22 -1.0635833956548636e+02 -2.5962360630236390e+01 -1.6634686550655957e+02 + 23 1.7679647633148653e+02 1.0564721545250484e+02 -5.5176237019494870e+01 + 24 3.8176498365768694e+01 -2.1004716859300314e+02 1.1251696318881467e+02 + 25 -1.4913521144074315e+02 2.3702207939634729e+01 -1.2543024415199167e+02 + 26 1.1093514675313737e+02 1.8633246015866212e+02 1.2880523435030142e+01 + 27 5.0759332189635444e+01 -2.2276947387661525e+02 8.8531231839023562e+01 + 28 -1.7686406040649837e+02 7.5942907295218191e+01 -1.1943815388753437e+02 + 29 1.2612187818237487e+02 1.4683021929790431e+02 3.0902545096215519e+01 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml new file mode 100644 index 0000000000..5e08c4981f --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml @@ -0,0 +1,102 @@ +--- +lammps_version: 2 Jun 2022 +date_generated: Sun Jun 5 11:51:18 2022 +epsilon: 2.5e-09 +skip_tests: single +prerequisites: ! | + atom dielectric + pair lj/long/coul/long/dielectric + kspace pppm/disp/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + pair_modify table/disp 0 + kspace_style pppm/disp/dielectric 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify force/disp/real 0.001 + kspace_modify force/disp/kspace 0.005 + kspace_modify compute no +input_file: in.dielectric +pair_style: lj/long/coul/long/dielectric long long 8.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 749.2372263849394 +init_coul: -12.764472354523122 +init_stress: ! |2- + 2.1789893904401933e+03 2.1981494802861594e+03 4.6647221131974611e+03 -7.5948778921204905e+02 2.4637691721687734e+01 6.6668830146126845e+02 +init_forces: ! |2 + 1 -2.3286174143980553e+01 2.6993893821321313e+02 3.3273369487474804e+02 + 2 1.5828133163638364e+02 1.3019983831998124e+02 -1.8631981366975324e+02 + 3 -1.3528879928889739e+02 -3.8704459199964435e+02 -1.4568952254606154e+02 + 4 -7.8725216791087202e+00 2.1353639321886426e+00 -5.5996517772648398e+00 + 5 -2.5270767162674161e+00 -4.0406072393760333e+00 1.2151492124002500e+01 + 6 -8.3188058140463954e+02 9.6387411657094094e+02 1.1508655167786710e+03 + 7 5.8201968572218199e+01 -3.3607463300397569e+02 -1.7178961567702568e+03 + 8 1.4448664584801398e+02 -1.0919588617440031e+02 3.9994713347571548e+02 + 9 7.9185218666034203e+01 8.5171943342215087e+01 3.5034639142939920e+02 + 10 5.3118452816660954e+02 -6.1040376452919065e+02 -1.8356281990943322e+02 + 11 -2.3686858863408191e+00 -5.8898940148850487e+00 -9.6688794102806366e+00 + 12 1.7576908939234539e+01 1.0624730172398207e+01 -7.9005863300595145e+00 + 13 8.0973592781106607e+00 -3.2099461247144938e+00 -1.5205639881972763e-01 + 14 -3.4036114754517417e+00 6.9256385245433427e-01 -8.7523895067493704e+00 + 15 -1.9838785839976880e-01 8.4811355785466347e+00 2.9955798222407606e+00 + 16 4.6325052415452609e+02 -3.3088620197486028e+02 -1.1892696266455252e+03 + 17 -4.5338533090950523e+02 3.1565027690762309e+02 1.2057268653197470e+03 + 18 -1.2374146467945003e-02 5.0073709650900328e-02 -1.0609803472411003e-01 + 19 3.4932595238755408e-02 -1.2784321834355168e-02 9.7438148235662186e-02 + 20 -5.1599514086917479e-02 -7.0224727471220175e-02 7.2026471066843734e-02 + 21 -7.1533268155774365e+01 -8.1540291838897716e+01 2.2574083245059913e+02 + 22 -1.0805678212180737e+02 -2.6203276757697196e+01 -1.6947625431324036e+02 + 23 1.7957295281239305e+02 1.0776197954082350e+02 -5.6245239243180713e+01 + 24 3.6564154580855345e+01 -2.1165664059094655e+02 1.1209665698626495e+02 + 25 -1.4846188055766922e+02 2.3856102627265713e+01 -1.2479708577213361e+02 + 26 1.1187593553491131e+02 1.8778526224945043e+02 1.2667301882981674e+01 + 27 5.1775264052549062e+01 -2.2688020067700194e+02 9.0785175512857407e+01 + 28 -1.8033786288346673e+02 7.7460473243539269e+01 -1.2200797020049274e+02 + 29 1.2857721190478520e+02 1.4942614571460496e+02 3.1218045251445680e+01 +run_vdwl: 719.4456729029332 +run_coul: -12.735380443306896 +run_stress: ! |2- + 2.1326275178333472e+03 2.1540307377205972e+03 4.3969906672125398e+03 -7.3865275316921941e+02 4.1632604721358653e+01 6.2804753817393623e+02 +run_forces: ! |2 + 1 -2.0252579201844952e+01 2.6685458181426350e+02 3.2359388408005145e+02 + 2 1.5298241409529578e+02 1.2591543640822763e+02 -1.7963667094417423e+02 + 3 -1.3353603656118881e+02 -3.7923886687281697e+02 -1.4291812947798743e+02 + 4 -7.8389214359923702e+00 2.1280125500700526e+00 -5.5887048693138439e+00 + 5 -2.5108529039301257e+00 -4.0134453944958342e+00 1.2102355523518046e+01 + 6 -8.0679028747895632e+02 9.2159111835191936e+02 1.0270407076370855e+03 + 7 5.5779147495083848e+01 -3.1116108144520302e+02 -1.5746399501309741e+03 + 8 1.3450499468983216e+02 -1.0056967489514551e+02 3.8855934583311313e+02 + 9 7.6774861780613662e+01 8.2399790304278724e+01 3.3946923108356947e+02 + 10 5.2127507824738109e+02 -5.9919375415095362e+02 -1.8126411002329331e+02 + 11 -2.3730241143258231e+00 -5.8437712780808120e+00 -9.6148365370602402e+00 + 12 1.7553761950456902e+01 1.0618527650826779e+01 -8.0353575511738669e+00 + 13 8.0517481167919449e+00 -3.1757790199837088e+00 -1.4931726527508374e-01 + 14 -3.3600804083900631e+00 6.7115990923003965e-01 -8.6361682069427150e+00 + 15 -2.1638368438114206e-01 8.4990156872089511e+00 3.0193112281848054e+00 + 16 4.3475198408546072e+02 -3.1172110706812282e+02 -1.1134925068040825e+03 + 17 -4.2474237904604286e+02 2.9626311496049311e+02 1.1301458844348365e+03 + 18 -1.3340771054986570e-02 4.9378733789742335e-02 -1.0519157313518783e-01 + 19 3.5554019142611068e-02 -1.2432173150895847e-02 9.7654579036719993e-02 + 20 -5.1313724301997071e-02 -6.9850616520180722e-02 7.1050028945060947e-02 + 21 -7.0459114143642765e+01 -7.9675386471722874e+01 2.2155911314501222e+02 + 22 -1.0635689885265109e+02 -2.5959094859732975e+01 -1.6635576615162441e+02 + 23 1.7679885108312686e+02 1.0565294517138022e+02 -5.5183922538069332e+01 + 24 3.8178443245661214e+01 -2.1007237452767058e+02 1.1252191848108501e+02 + 25 -1.4913731490409012e+02 2.3711542974723340e+01 -1.2543384135860630e+02 + 26 1.1093703918406605e+02 1.8634557933191022e+02 1.2878773247862918e+01 + 27 5.0766748013841763e+01 -2.2279500870258624e+02 8.8545430125882177e+01 + 28 -1.7686973159396905e+02 7.5957723646528365e+01 -1.1944584241209154e+02 + 29 1.2611763281800820e+02 1.4684369998133562e+02 3.0895656415621755e+01 +... From 69c751df7b16ca9e93f8dba8bf5652fe5a121270 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 19 Aug 2022 17:17:55 -0400 Subject: [PATCH 20/71] small tweak to make auto detecting atom style work in TopoTools --- examples/PACKAGES/dielectric/data.confined | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/dielectric/data.confined b/examples/PACKAGES/dielectric/data.confined index 8145c829d1..a9bd906bce 100644 --- a/examples/PACKAGES/dielectric/data.confined +++ b/examples/PACKAGES/dielectric/data.confined @@ -13,7 +13,7 @@ Masses 2 1 3 1 -Atoms # dielectric: id mol type q x y z normx normy normz area_per_patch ed em epsilon curvature +Atoms # dielectric : id mol type q x y z normx normy normz area_per_patch ed em epsilon curvature 1 0 1 0 0 0 9.99798 0 0 1 0.866 8 6 6 0 2 0 1 0 0.500101 0.866201 9.99798 0 0 1 0.866 8 6 6 0 From 9b92f6bab7a47191c13c10002e0ec40b93bcfccc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 19 Aug 2022 17:22:49 -0400 Subject: [PATCH 21/71] update reference data --- .../tests/mol-pair-coul_cut_dielectric.yaml | 8 +- .../tests/mol-pair-coul_long_dielectric.yaml | 78 +++++------ .../mol-pair-lj_cut_coul_cut_dielectric.yaml | 82 +++++------ ...mol-pair-lj_cut_coul_debye_dielectric.yaml | 78 +++++------ .../mol-pair-lj_cut_coul_long_dielectric.yaml | 80 +++++------ .../mol-pair-lj_cut_coul_msm_dielectric.yaml | 128 +++++++++--------- ...mol-pair-lj_long_coul_long_dielectric.yaml | 80 +++++------ 7 files changed, 267 insertions(+), 267 deletions(-) diff --git a/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml index ca97573552..0ddab495f0 100644 --- a/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2022 -date_generated: Sun Jun 5 11:47:57 2022 +lammps_version: 3 Aug 2022 +date_generated: Fri Aug 19 17:21:22 2022 epsilon: 1e-13 skip_tests: single prerequisites: ! | @@ -22,7 +22,7 @@ extract: ! | cut_coul 2 natoms: 29 init_vdwl: 0 -init_coul: -1.6270720580997668 +init_coul: -3.2541441161995337 init_stress: ! |- -3.5713714207793740e-01 -2.8078935505683300e-01 -9.8914556096499673e-01 -7.2262043240913010e-02 -1.2264220430160128e-01 4.5748472823212968e-02 init_forces: ! |2 @@ -56,7 +56,7 @@ init_forces: ! |2 28 9.3967890617017130e-02 -7.7834513810279476e-02 6.4029117642704053e-02 29 -2.2480005763165722e-02 -1.0559672149328110e-01 1.2773655773676701e-03 run_vdwl: 0 -run_coul: -1.6279844338440619 +run_coul: -3.2559688676881238 run_stress: ! |- -3.5884511139918063e-01 -2.8085342226235194e-01 -9.8828590018252904e-01 -7.2896447086299665e-02 -1.2402649890512296e-01 4.4478009742746086e-02 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml index 713940b184..47ca18c06b 100644 --- a/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2022 -date_generated: Sun Jun 5 11:47:57 2022 +lammps_version: 3 Aug 2022 +date_generated: Fri Aug 19 17:21:22 2022 epsilon: 2e-13 skip_tests: single prerequisites: ! | @@ -22,9 +22,9 @@ extract: ! | cut_coul 0 natoms: 29 init_vdwl: 0 -init_coul: -12.764472354523122 +init_coul: -25.824374943909504 init_stress: ! |- - -3.9632067580868002e-01 -7.4621041481496886e-01 -6.7722223884919353e-01 7.7680371362448097e-02 -1.1370103909189347e-01 1.6768462396072983e-01 + -3.9610623234439979e-01 -7.4286820661625241e-01 -6.6728264689638694e-01 7.8217731796793477e-02 -1.1346088765923006e-01 1.6918111671110869e-01 init_forces: ! |2 1 4.7216130618938403e-02 -6.7379228277100007e-03 5.4163685229554597e-03 2 -4.2146678546406743e-03 -5.0250115389891298e-02 -2.2990080600894351e-02 @@ -44,49 +44,49 @@ init_forces: ! |2 16 -1.2790561123219617e-02 -8.8970511663584214e-03 3.3390915115038985e-02 17 -4.2110303204600845e-02 1.0729722794776389e-01 -1.1547625477433053e-01 18 6.4884833814997161e-03 8.3475732027143201e-02 -1.3709852676515291e-01 - 19 3.4613441518584455e-02 -1.2545843863972244e-02 9.5705648911045729e-02 - 20 -5.0604358937625646e-02 -6.9213884023417799e-02 7.1664578329557443e-02 - 21 3.2893584500488030e-02 7.5435023650051253e-02 -1.5488649802563570e-01 - 22 3.1625598143495283e-02 -9.4772038588418171e-03 1.0287417716029769e-01 + 19 3.4607073007347243e-02 -1.2541537125906770e-02 9.6010804496571345e-02 + 20 -5.0654086361768970e-02 -6.9333725039582170e-02 7.1741080466535351e-02 + 21 3.3061239024977734e-02 7.6001732466679933e-02 -1.5486172719516617e-01 + 22 3.1531362110132820e-02 -9.8948296070900093e-03 1.0290513038388445e-01 23 -7.1685695205557426e-02 -5.9047683599520485e-02 6.0573488487053961e-02 - 24 -2.7269012369860089e-02 1.5933456948396091e-01 -8.6431803525476511e-02 + 24 -2.7260192927161492e-02 1.5934909126250579e-01 -8.7275611913629370e-02 25 5.3080163951159935e-02 -5.1026643004111673e-02 5.9321171853215879e-02 - 26 -3.5411171923804524e-02 -1.1257198482763967e-01 1.7158644812652203e-02 + 26 -3.5437313922249823e-02 -1.1262005539646615e-01 1.7565071424245259e-02 27 -3.5148779688420090e-02 1.7448840062595766e-01 -6.3977928284978947e-02 28 7.5292449042291820e-02 -7.3605839335243672e-02 6.1654321670322310e-02 29 -3.3420609369621941e-02 -1.0103674633909202e-01 2.0051403662517181e-03 run_vdwl: 0 -run_coul: -12.773824418380013 +run_coul: -25.843230626787868 run_stress: ! |- - -3.9804307049297749e-01 -7.4654863270785299e-01 -6.7650144046605187e-01 7.7029388544961039e-02 -1.1515744741149161e-01 1.6651338796048221e-01 + -3.9782816368708995e-01 -7.4320951571855032e-01 -6.6661439663229571e-01 7.7567849381451615e-02 -1.1491704257724256e-01 1.6801363908662351e-01 run_forces: ! |2 - 1 4.7221906755369053e-02 -6.7030684496619452e-03 5.4576377078995372e-03 - 2 -4.3287408522769940e-03 -5.0294503250295282e-02 -2.3029388962481915e-02 - 3 2.3645072237766357e-04 -1.4642092574076806e-03 2.5932799044694349e-04 - 4 -1.3953725494749523e-03 3.1228950597146253e-04 -4.2076850985802950e-03 - 5 -9.3855311641697341e-03 1.1546902120989015e-02 -1.2175576206120082e-03 - 6 2.6005640065262618e-02 -6.7448120593009156e-02 -4.4475278202443555e-02 - 7 -1.4075288101258697e-03 1.5434388012888923e-02 6.6215761076718338e-02 - 8 -2.7137418936971656e-02 7.8797791775351345e-02 4.1178137774768489e-02 - 9 2.8241718260336713e-02 -1.0114904597446933e-01 2.4771439783968230e-02 - 10 -4.2292213283454021e-03 6.1362378702621611e-03 -4.1053162594242472e-03 - 11 -1.5665403095812689e-02 1.7874990387877696e-02 -9.7781100098075276e-03 - 12 4.9748091172432049e-02 -8.3651904319244196e-03 2.4877088096158077e-02 - 13 -1.2976408841127891e-03 -1.5732141721312771e-04 -3.0902654378265012e-03 - 14 -1.8345395530128331e-02 6.2221622454274681e-03 -1.6529659626913847e-03 - 15 6.1915290530257299e-03 -3.5168552261386574e-03 -1.7628621691508473e-02 - 16 -1.2794297576231782e-02 -8.9047149127808676e-03 3.3405284380686552e-02 - 17 -4.2144530019833752e-02 1.0744928650929164e-01 -1.1559136109471285e-01 - 18 5.6069415338375044e-03 8.2580779526266884e-02 -1.3643261876485943e-01 - 19 3.5260054981193618e-02 -1.2025438382734293e-02 9.5975176127679140e-02 - 20 -5.0353527707873609e-02 -6.8830159824218001e-02 7.0734580307316913e-02 - 21 3.3055054113120590e-02 7.5120407047677237e-02 -1.5490061357273191e-01 - 22 3.2044663330564993e-02 -9.1489802348082763e-03 1.0299937441231991e-01 - 23 -7.2258357323069650e-02 -5.9080657861850176e-02 6.0451287272706031e-02 - 24 -2.7700490010086530e-02 1.5977285305144767e-01 -8.6826043782041659e-02 - 25 5.3774152974753367e-02 -5.0984723063350390e-02 5.9951039213889050e-02 - 26 -3.5644091844369445e-02 -1.1301399569166865e-01 1.6981244042027145e-02 + 1 4.7221906705280481e-02 -6.7030684768380391e-03 5.4576375849876221e-03 + 2 -4.3287408588150948e-03 -5.0294503231920404e-02 -2.3029388823040668e-02 + 3 2.3645072261636372e-04 -1.4642092573839461e-03 2.5932798800989260e-04 + 4 -1.3953725540790365e-03 3.1228950449099454e-04 -4.2076850930620755e-03 + 5 -9.3855311592781401e-03 1.1546902125002803e-02 -1.2175576151602133e-03 + 6 2.6005640045863095e-02 -6.7448120637486397e-02 -4.4475278142938418e-02 + 7 -1.4075287720855853e-03 1.5434388112811509e-02 6.6215761057952530e-02 + 8 -2.7137418943763040e-02 7.8797791786217930e-02 4.1178137743284215e-02 + 9 2.8241718268279738e-02 -1.0114904595201421e-01 2.4771439807183073e-02 + 10 -4.2292213248848716e-03 6.1362378680929388e-03 -4.1053162606276969e-03 + 11 -1.5665403086662935e-02 1.7874990386023158e-02 -9.7781100150443664e-03 + 12 4.9748091147376348e-02 -8.3651903900211280e-03 2.4877088100152628e-02 + 13 -1.2976408759451680e-03 -1.5732143539819778e-04 -3.0902654520756790e-03 + 14 -1.8345395517250434e-02 6.2221622199629791e-03 -1.6529659670530615e-03 + 15 6.1915290599582513e-03 -3.5168552367967096e-03 -1.7628621675810807e-02 + 16 -1.2794297562723005e-02 -8.9047149041233190e-03 3.3405284365630838e-02 + 17 -4.2144530022775108e-02 1.0744928650010131e-01 -1.1559136109139471e-01 + 18 5.6069412889964230e-03 8.2580779452247108e-02 -1.3643261932460984e-01 + 19 3.5253756301272803e-02 -1.2021135172682810e-02 9.6278789428111855e-02 + 20 -5.0403442471689534e-02 -6.8949867331415518e-02 7.0810061408448297e-02 + 21 3.3223240246058348e-02 7.5689364482569757e-02 -1.5487579961235273e-01 + 22 3.1950030170618746e-02 -9.5690248447042082e-03 1.0303047704411776e-01 + 23 -7.2258357964074885e-02 -5.9080657912368217e-02 6.0451287282269950e-02 + 24 -2.7691784957638910e-02 1.5978733570753459e-01 -8.7667608322520366e-02 + 25 5.3774153645466810e-02 -5.0984723035931490e-02 5.9951039304768222e-02 + 26 -3.5670136200801526e-02 -1.1306198684418975e-01 1.7387798007746647e-02 27 -3.5437687186146191e-02 1.7476783465791443e-01 -6.3774765444121598e-02 28 7.5593720761250011e-02 -7.3716095532773696e-02 6.1660986389787731e-02 - 29 -3.3454688904494531e-02 -1.0121284260706206e-01 1.7922273274712669e-03 + 29 -3.3454688904423907e-02 -1.0121284260692147e-01 1.7922273273609972e-03 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml index ac80a59447..d86c4d767e 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2022 -date_generated: Sun Jun 5 11:47:57 2022 +lammps_version: 3 Aug 2022 +date_generated: Fri Aug 19 17:21:22 2022 epsilon: 2e-13 skip_tests: single prerequisites: ! | @@ -24,9 +24,9 @@ extract: ! | cut_coul 2 natoms: 29 init_vdwl: 749.2372261744107 -init_coul: -2.2172971529979915 +init_coul: -4.434594305995983 init_stress: ! |2- - 2.1789032040011703e+03 2.1980296226965111e+03 4.6641320003755554e+03 -7.5962362887040160e+02 2.4590035446162030e+01 6.6652510597035143e+02 + 2.1789192047888478e+03 2.1983835289983535e+03 4.6649142105125075e+03 -7.5957971667789798e+02 2.4613875798212753e+01 6.6661752907962341e+02 init_forces: ! |2 1 -2.3294420995765872e+01 2.6994465150249829e+02 3.3273569913923376e+02 2 1.5829093411789319e+02 1.3021228374705882e+02 -1.8632945386356391e+02 @@ -46,49 +46,49 @@ init_forces: ! |2 16 4.6324502643372762e+02 -3.3088369250762952e+02 -1.1892543434700769e+03 17 -4.5338399021972424e+02 3.1564818799492878e+02 1.2057072634902349e+03 18 3.3072958725370257e-03 8.2686831829560201e-02 -1.4141521125196704e-01 - 19 2.8604992254538920e-02 -2.9760063761604783e-02 8.1551496941216009e-02 - 20 -5.7473373620847701e-02 -4.3293835503472253e-02 6.1559884836961974e-02 - 21 -7.1533123312253977e+01 -8.1624660728545265e+01 2.2571152938303931e+02 - 22 -1.0805810833805909e+02 -2.6156296398729360e+01 -1.6946328563103364e+02 + 19 2.8459875391372545e-02 -2.9094338388449888e-02 1.0007958562857909e-01 + 20 -6.1026908971505089e-02 -5.6297427422897783e-02 7.4437575547572160e-02 + 21 -7.1522837931185663e+01 -8.1589893899844739e+01 2.2571304904039144e+02 + 22 -1.0806236681683178e+02 -2.6175168695454843e+01 -1.6946188687048647e+02 23 1.7956661108786219e+02 1.0775461836960672e+02 -5.6231347196777250e+01 - 24 3.6549719314977544e+01 -2.1164458017178578e+02 1.1221001792284775e+02 + 24 3.6549340495486632e+01 -2.1164434470324997e+02 1.1214205240399124e+02 25 -1.4845269285608160e+02 2.3853075761507686e+01 -1.2478778352905718e+02 - 26 1.1187720607678698e+02 1.8776883996072669e+02 1.2608666569451243e+01 + 26 1.1187525664619609e+02 1.8776504782676210e+02 1.2642307891010475e+01 27 5.1760890406149173e+01 -2.2686143761501393e+02 9.0772192790296970e+01 28 -1.8032886976019998e+02 7.7442061025399042e+01 -1.2199865251972031e+02 29 1.2858865665314352e+02 1.4941984445229608e+02 3.1232078244627552e+01 -run_vdwl: 719.44587524952 -run_coul: -2.2156577114907288 +run_vdwl: 719.4458960925226 +run_coul: -4.431315500339 run_stress: ! |2- - 2.1325416834918383e+03 2.1539109583465283e+03 4.3964021132751004e+03 -7.3878863946661454e+02 4.1585230190522324e+01 6.2788446408022423e+02 + 2.1325579099546176e+03 2.1542650125586251e+03 4.3971837937097562e+03 -7.3874465321305388e+02 4.1609142199222184e+01 6.2797707893710958e+02 run_forces: ! |2 - 1 -2.0260531945942390e+01 2.6686052784824216e+02 3.2359555221463933e+02 - 2 1.5299170088950251e+02 1.2592759290531079e+02 -1.7964598236552865e+02 - 3 -1.3353652546744053e+02 -3.7923887988987889e+02 -1.4291784973467520e+02 - 4 -7.8366134413829167e+00 2.1278676749016574e+00 -5.5898964498857575e+00 - 5 -2.5083849923250998e+00 -4.0127357710352936e+00 1.2102205856980632e+01 - 6 -8.0678115807491940e+02 9.2159344278175081e+02 1.0270338070680652e+03 - 7 5.5774821869383985e+01 -3.1116354949021957e+02 -1.5746388509464987e+03 - 8 1.3450247100958674e+02 -1.0057564707041412e+02 3.8856072474495988e+02 - 9 7.6778366139449773e+01 8.2402096078376459e+01 3.3947310197189785e+02 - 10 5.2127425711986564e+02 -5.9919256607524210e+02 -1.8126358126146789e+02 - 11 -2.3745570695588514e+00 -5.8420113503689626e+00 -9.6144372700712744e+00 - 12 1.7561596538345590e+01 1.0613629921463042e+01 -8.0380519653323432e+00 - 13 8.0463786768562393e+00 -3.1758448802098900e+00 -1.4639227060120361e-01 - 14 -3.3631175476919397e+00 6.7273297662876730e-01 -8.6347855481869367e+00 - 15 -2.1870412343489970e-01 8.4996404155266809e+00 3.0200752195358778e+00 - 16 4.3474681500958587e+02 -3.1171887586280798e+02 -1.1134782385329556e+03 - 17 -4.2474141573690059e+02 2.9626134493601728e+02 1.1301272573072270e+03 - 18 2.3957635585246796e-03 8.2179961919637348e-02 -1.4027398223080798e-01 - 19 2.9208053090156599e-02 -2.9501819183915645e-02 8.1689680344238264e-02 - 20 -5.7220460440298312e-02 -4.3001732145308877e-02 6.0510559051407189e-02 - 21 -7.0458687750660417e+01 -7.9760026051817491e+01 2.2153033839205426e+02 - 22 -1.0635855668802422e+02 -2.5911971552561749e+01 -1.6634329153246696e+02 - 23 1.7679254926455948e+02 1.0564570331429090e+02 -5.5170062168300589e+01 - 24 3.8163687795543481e+01 -2.1006067497259926e+02 1.1263531873125325e+02 - 25 -1.4912806388007252e+02 2.3708523203496121e+01 -1.2542451072068255e+02 - 26 1.1093856575901825e+02 1.8632954460481537e+02 1.2820023616217650e+01 - 27 5.0752788066788099e+01 -2.2277623008397296e+02 8.8532781226689110e+01 + 1 -2.0260531951381804e+01 2.6686052784433116e+02 3.2359555220480814e+02 + 2 1.5299170089009351e+02 1.2592759290794491e+02 -1.7964598235350664e+02 + 3 -1.3353652546725917e+02 -3.7923887988981301e+02 -1.4291784973471849e+02 + 4 -7.8366134415663895e+00 2.1278676750112937e+00 -5.5898964494329730e+00 + 5 -2.5083849916365812e+00 -4.0127357703699351e+00 1.2102205857291970e+01 + 6 -8.0678115807471670e+02 9.2159344278035815e+02 1.0270338070726250e+03 + 7 5.5774821870815444e+01 -3.1116354948428966e+02 -1.5746388509468688e+03 + 8 1.3450247100776051e+02 -1.0057564707130840e+02 3.8856072474290994e+02 + 9 7.6778366141014004e+01 8.2402096081899671e+01 3.3947310197303244e+02 + 10 5.2127425712041918e+02 -5.9919256607504383e+02 -1.8126358126168137e+02 + 11 -2.3745570686925803e+00 -5.8420113500500408e+00 -9.6144372705267589e+00 + 12 1.7561596535878479e+01 1.0613629923614488e+01 -8.0380519651317766e+00 + 13 8.0463786776931787e+00 -3.1758448811635676e+00 -1.4639227171188526e-01 + 14 -3.3631175465035383e+00 6.7273297497123064e-01 -8.6347855486297149e+00 + 15 -2.1870412271670844e-01 8.4996404149031815e+00 3.0200752209232498e+00 + 16 4.3474681501166117e+02 -3.1171887585935428e+02 -1.1134782385353265e+03 + 17 -4.2474141573792792e+02 2.9626134493330642e+02 1.1301272573095521e+03 + 18 2.3957681115096144e-03 8.2179971666255180e-02 -1.4027401818299437e-01 + 19 2.9063031074173674e-02 -2.8836609606349092e-02 1.0020420544989680e-01 + 20 -6.0775047707873134e-02 -5.6004629690699984e-02 7.3371184808290135e-02 + 21 -7.0448596189866336e+01 -7.9725267757565916e+01 2.2153177496901853e+02 + 22 -1.0636274410178511e+02 -2.5930893397513000e+01 -1.6634176391811641e+02 + 23 1.7679267525790843e+02 1.0564576591596762e+02 -5.5170103621208746e+01 + 24 3.8163479194199411e+01 -2.1006049447420966e+02 1.1256741714722961e+02 + 25 -1.4912825256676118e+02 2.3708553201270167e+01 -1.2542464198802914e+02 + 26 1.1093663251134454e+02 1.8632577272877964e+02 1.2853758609408283e+01 + 27 5.0752788066787673e+01 -2.2277623008397347e+02 8.8532781226689181e+01 28 -1.7686116000861398e+02 7.5939433036194600e+01 -1.1943685874340260e+02 - 29 1.2612909523227358e+02 1.4683725694352310e+02 3.0909676903371725e+01 + 29 1.2612909523237487e+02 1.4683725694373280e+02 3.0909676902728020e+01 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml index 315db0feb8..5a4d0c3c94 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2022 -date_generated: Sun Jun 5 11:47:57 2022 +lammps_version: 3 Aug 2022 +date_generated: Fri Aug 19 17:21:22 2022 epsilon: 5e-14 skip_tests: single prerequisites: ! | @@ -24,9 +24,9 @@ extract: ! | cut_coul 2 natoms: 29 init_vdwl: 749.2372261744107 -init_coul: -0.453841549211297 +init_coul: -0.907683098422594 init_stress: ! |2- - 2.1790427913732965e+03 2.1985670170467010e+03 4.6649940254471439e+03 -7.5966840185927333e+02 2.4669592772539595e+01 6.6656386736058641e+02 + 2.1790428027393864e+03 2.1985673111225965e+03 4.6649946116134061e+03 -7.5966836897522296e+02 2.4669597896456729e+01 6.6656390314795749e+02 init_forces: ! |2 1 -2.3307229383266996e+01 2.6995776712265945e+02 3.3270161124718533e+02 2 1.5826349417165275e+02 1.3023112365488237e+02 -1.8627245039605054e+02 @@ -46,48 +46,48 @@ init_forces: ! |2 16 4.6325009608594650e+02 -3.3087110571702283e+02 -1.1892587958422396e+03 17 -4.5333769606790270e+02 3.1555453542829514e+02 1.2057891726204259e+03 18 -1.3113356669009686e-02 5.3131278982315577e-03 -9.5860868041130490e-02 - 19 4.3525843582272412e-02 1.9995856639011361e-02 7.7707035394659715e-02 - 20 -5.2113674347746657e-02 -6.0608531147807121e-02 5.6096715697675971e-02 - 21 -7.1530407752515174e+01 -8.1569801762038779e+01 2.2576552522303697e+02 - 22 -1.0805303335873785e+02 -2.6191724256507918e+01 -1.6949164491804905e+02 + 19 4.3525005616197279e-02 1.9995225193793889e-02 7.7722754774731020e-02 + 20 -5.2117000417509170e-02 -6.0620666412504624e-02 5.6105318261131423e-02 + 21 -7.1530401630796788e+01 -8.1569781069296994e+01 2.2576552612751630e+02 + 22 -1.0805303505596230e+02 -2.6191731778096035e+01 -1.6949164436057049e+02 23 1.7957302207638850e+02 1.0777356501993265e+02 -5.6262495822096504e+01 - 24 3.6564206093359850e+01 -2.1169726524452702e+02 1.1211488320681585e+02 + 24 3.6564206294440261e+01 -2.1169726480030889e+02 1.1211485024785971e+02 25 -1.4845227161458564e+02 2.3877504212907702e+01 -1.2479697980238090e+02 - 26 1.1187424375349835e+02 1.8780793870533472e+02 1.2656882652872108e+01 + 26 1.1187424329195983e+02 1.8780793785667282e+02 1.2656889827926859e+01 27 5.1790732915559545e+01 -2.2692432382662844e+02 9.0802827722164437e+01 28 -1.8034484450981202e+02 7.7484602679937353e+01 -1.2201795083491248e+02 29 1.2856273071478316e+02 1.4944646662042760e+02 3.1210545803020260e+01 -run_vdwl: 719.4454512585348 -run_coul: -0.4523971147564384 +run_vdwl: 719.4454512689834 +run_coul: -0.904794229570553 run_stress: ! |2- - 2.1326803704001968e+03 2.1544484333864548e+03 4.3972604349685107e+03 -7.3883319891582300e+02 4.1663288995722283e+01 6.2792362669843919e+02 + 2.1326803818980479e+03 2.1544487279657633e+03 4.3972610198322627e+03 -7.3883316594752262e+02 4.1663294159898854e+01 6.2792366267583293e+02 run_forces: ! |2 - 1 -2.0274215780045068e+01 2.6687309856417181e+02 3.2356233345725616e+02 - 2 1.5296509276086525e+02 1.2594701888239302e+02 -1.7958977746082800e+02 - 3 -1.3353643631635472e+02 -3.7923844065251456e+02 -1.4291860232396260e+02 - 4 -7.8368980095852718e+00 2.1286998947899294e+00 -5.5841216601346861e+00 - 5 -2.5021799738629498e+00 -4.0199000851740845e+00 1.2103336843159406e+01 - 6 -8.0679620992595130e+02 9.2162924992589410e+02 1.0270430648975223e+03 - 7 5.5777145289063597e+01 -3.1116547648946266e+02 -1.5746658117291358e+03 - 8 1.3452311370572608e+02 -1.0062025667445165e+02 3.8855428217701109e+02 - 9 7.6749746718599738e+01 8.2468560441180088e+01 3.3942206100249609e+02 - 10 5.2127731447063013e+02 -5.9919582177169445e+02 -1.8126092419658201e+02 - 11 -2.3613071952349962e+00 -5.8573604096643779e+00 -9.6076657998819268e+00 - 12 1.7513584089234918e+01 1.0625571456230279e+01 -8.0592569119630237e+00 - 13 8.0499029240931463e+00 -3.1734415316582258e+00 -1.4691186863163586e-01 - 14 -3.3461929782909734e+00 6.6684808204240642e-01 -8.6311436240637995e+00 - 15 -2.2200687594519991e-01 8.4987958613698300e+00 3.0329455695240206e+00 - 16 4.3475136279816752e+02 -3.1170569899728304e+02 -1.1134813344481831e+03 - 17 -4.2469445455853696e+02 2.9616683900897686e+02 1.1302079682990006e+03 - 18 -1.3816225489295706e-02 4.6132773611968093e-03 -9.5323836776079224e-02 - 19 4.3938286513256979e-02 2.0362929121195743e-02 7.7856493572922972e-02 - 20 -5.1823687432405743e-02 -6.0248245707817220e-02 5.5421713397408374e-02 - 21 -7.0456025865681681e+01 -7.9704697867238963e+01 2.2158319609453224e+02 - 22 -1.0635311845831943e+02 -2.5947600542003087e+01 -1.6637083364626670e+02 - 23 1.7679870227105656e+02 1.0566436179726887e+02 -5.5200949899583676e+01 - 24 3.8178905279222960e+01 -2.1011241318436174e+02 1.1254026226327932e+02 - 25 -1.4912778580774369e+02 2.3732897083805831e+01 -1.2543383916324633e+02 - 26 1.1093504102721595e+02 1.8636769273807451e+02 1.2868342316903263e+01 + 1 -2.0274215780044702e+01 2.6687309856417193e+02 3.2356233345725599e+02 + 2 1.5296509276086505e+02 1.2594701888239310e+02 -1.7958977746082724e+02 + 3 -1.3353643631635461e+02 -3.7923844065251450e+02 -1.4291860232396255e+02 + 4 -7.8368980095852887e+00 2.1286998947899232e+00 -5.5841216601346666e+00 + 5 -2.5021799738629249e+00 -4.0199000851740667e+00 1.2103336843159427e+01 + 6 -8.0679620992595130e+02 9.2162924992589387e+02 1.0270430648975223e+03 + 7 5.5777145289063959e+01 -3.1116547648946187e+02 -1.5746658117291361e+03 + 8 1.3452311370572608e+02 -1.0062025667445143e+02 3.8855428217701109e+02 + 9 7.6749746718599766e+01 8.2468560441180159e+01 3.3942206100249615e+02 + 10 5.2127731447063024e+02 -5.9919582177169434e+02 -1.8126092419658204e+02 + 11 -2.3613071952349625e+00 -5.8573604096643876e+00 -9.6076657998819410e+00 + 12 1.7513584089234932e+01 1.0625571456230373e+01 -8.0592569119631481e+00 + 13 8.0499029240931925e+00 -3.1734415316583364e+00 -1.4691186863171010e-01 + 14 -3.3461929782909210e+00 6.6684808204226864e-01 -8.6311436240637889e+00 + 15 -2.2200687594516827e-01 8.4987958613697607e+00 3.0329455695241143e+00 + 16 4.3475136279816758e+02 -3.1170569899728292e+02 -1.1134813344481831e+03 + 17 -4.2469445455853690e+02 2.9616683900897692e+02 1.1302079682990006e+03 + 18 -1.3816225483336542e-02 4.6132773686957092e-03 -9.5323836801513587e-02 + 19 4.3937450380342337e-02 2.0362298061827096e-02 7.7872174056515225e-02 + 20 -5.1827021353879843e-02 -6.0260400878327083e-02 5.5430288956599773e-02 + 21 -7.0456019835851336e+01 -7.9704677128320341e+01 2.2158319696585517e+02 + 22 -1.0635312013028287e+02 -2.5947608124953252e+01 -1.6637083302377721e+02 + 23 1.7679870234611414e+02 1.0566436183455650e+02 -5.5200949924275783e+01 + 24 3.8178905565980521e+01 -2.1011241275925656e+02 1.1254022939712873e+02 + 25 -1.4912778589827099e+02 2.3732897098033703e+01 -1.2543383922594604e+02 + 26 1.1093504056810859e+02 1.8636769189170676e+02 1.2868349520615510e+01 27 5.0781894030947456e+01 -2.2283867869321264e+02 8.8562633418380500e+01 28 -1.7687618782159447e+02 7.5981595077790985e+01 -1.1945539475239681e+02 29 1.2610291582873170e+02 1.4686383012395589e+02 3.0888186775600918e+01 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml index 6ef5d2c9bf..2ec33a881c 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2022 -date_generated: Sun Jun 5 11:47:57 2022 +lammps_version: 3 Aug 2022 +date_generated: Fri Aug 19 17:21:23 2022 epsilon: 7.5e-14 skip_tests: single prerequisites: ! | @@ -29,9 +29,9 @@ extract: ! | cut_coul 0 natoms: 29 init_vdwl: 749.2372261744107 -init_coul: -12.764472354523122 +init_coul: -25.824374943909504 init_stress: ! |2- - 2.1789893904390310e+03 2.1981494802837110e+03 4.6647221131957231e+03 -7.5948778921182122e+02 2.4637691722063732e+01 6.6668830146141090e+02 + 2.1789896124179800e+03 2.1981530585213745e+03 4.6647324596371263e+03 -7.5948722849504702e+02 2.4637932651532140e+01 6.6668980660860927e+02 init_forces: ! |2 1 -2.3286174143911666e+01 2.6993893821308376e+02 3.3273369487473877e+02 2 1.5828133163638449e+02 1.3019983831997891e+02 -1.8631981366975234e+02 @@ -51,49 +51,49 @@ init_forces: ! |2 16 4.6325052415448880e+02 -3.3088620197480122e+02 -1.1892696266455432e+03 17 -4.5338533090954508e+02 3.1565027690770086e+02 1.2057268653196707e+03 18 -1.2374146488658828e-02 5.0073709534213147e-02 -1.0609803461877558e-01 - 19 3.4932595239086491e-02 -1.2784321837371430e-02 9.7438148237622133e-02 - 20 -5.1599514088180191e-02 -7.0224727471959861e-02 7.2026471068359882e-02 - 21 -7.1533268155859403e+01 -8.1540291838802247e+01 2.2574083245066171e+02 - 22 -1.0805678212180881e+02 -2.6203276757695246e+01 -1.6947625431323814e+02 + 19 3.4925503806831744e-02 -1.2780723408022736e-02 9.7753529761787375e-02 + 20 -5.1651694673466510e-02 -7.0354643518170862e-02 7.2110190197053836e-02 + 21 -7.1533097401349366e+01 -8.1539714651359105e+01 2.2574085767951271e+02 + 22 -1.0805687633420139e+02 -2.6203694278674668e+01 -1.6947622336777971e+02 23 1.7957295281239053e+02 1.0776197954082497e+02 -5.6245239243178951e+01 - 24 3.6564154580825573e+01 -2.1165664059104685e+02 1.1209665698612777e+02 + 24 3.6564163444451800e+01 -2.1165662588495653e+02 1.1209579541991629e+02 25 -1.4846188055766945e+02 2.3856102627263009e+01 -1.2479708577213631e+02 - 26 1.1187593553490971e+02 1.8778526224944696e+02 1.2667301882978261e+01 + 26 1.1187590940118356e+02 1.8778521419450976e+02 1.2667708174227450e+01 27 5.1775264052639614e+01 -2.2688020067687808e+02 9.0785175512774316e+01 28 -1.8033786288346332e+02 7.7460473243543007e+01 -1.2200797020049461e+02 29 1.2857721190478765e+02 1.4942614571460948e+02 3.1218045251443211e+01 -run_vdwl: 719.4456726924075 -run_coul: -12.7353804433069 +run_vdwl: 719.4456729339532 +run_coul: -25.76570293224264 run_stress: ! |2- - 2.1326275178321880e+03 2.1540307377181516e+03 4.3969906672108054e+03 -7.3865275316899033e+02 4.1632604721737273e+01 6.2804753817408118e+02 + 2.1326277434178028e+03 2.1540343134543173e+03 4.3970009687031725e+03 -7.3865219002125025e+02 4.1632846446606379e+01 6.2804905206536716e+02 run_forces: ! |2 - 1 -2.0252579201775298e+01 2.6685458181413577e+02 3.2359388408004264e+02 - 2 1.5298241409529655e+02 1.2591543640822537e+02 -1.7963667094417320e+02 - 3 -1.3353603656114632e+02 -3.7923886687284829e+02 -1.4291812947798041e+02 - 4 -7.8389214359895201e+00 2.1280125500682203e+00 -5.5887048693118881e+00 - 5 -2.5108529039281473e+00 -4.0134453944969692e+00 1.2102355523517906e+01 - 6 -8.0679028747892880e+02 9.2159111835190765e+02 1.0270407076371089e+03 - 7 5.5779147495126807e+01 -3.1116108144521712e+02 -1.5746399501308993e+03 - 8 1.3450499468984302e+02 -1.0056967489513424e+02 3.8855934583311728e+02 - 9 7.6774861780613392e+01 8.2399790304278412e+01 3.3946923108356879e+02 - 10 5.2127507824736199e+02 -5.9919375415092236e+02 -1.8126411002328371e+02 - 11 -2.3730241143266722e+00 -5.8437712780786475e+00 -9.6148365370578137e+00 - 12 1.7553761950409775e+01 1.0618527650832590e+01 -8.0353575511458324e+00 - 13 8.0517481167878344e+00 -3.1757790199830933e+00 -1.4931726527303202e-01 - 14 -3.3600804083920797e+00 6.7115990922993529e-01 -8.6361682069391943e+00 - 15 -2.1638368438369782e-01 8.4990156872074536e+00 3.0193112281863024e+00 - 16 4.3475198408542224e+02 -3.1172110706806285e+02 -1.1134925068040984e+03 - 17 -4.2474237904608151e+02 2.9626311496057019e+02 1.1301458844347576e+03 - 18 -1.3340771075691723e-02 4.9378733673067679e-02 -1.0519157302984471e-01 - 19 3.5554019142942768e-02 -1.2432173153909969e-02 9.7654579038677747e-02 - 20 -5.1313724303262739e-02 -6.9850616520923683e-02 7.1050028946576180e-02 - 21 -7.0459114143727845e+01 -7.9675386471627405e+01 2.2155911314507483e+02 - 22 -1.0635689885265255e+02 -2.5959094859731024e+01 -1.6635576615162216e+02 - 23 1.7679885108312430e+02 1.0565294517138175e+02 -5.5183922538067591e+01 - 24 3.8178443245632209e+01 -2.1007237452777082e+02 1.1252191848094802e+02 - 25 -1.4913731490409080e+02 2.3711542974720807e+01 -1.2543384135860936e+02 - 26 1.1093703918406416e+02 1.8634557933190652e+02 1.2878773247859675e+01 + 1 -2.0252579201815244e+01 2.6685458181411087e+02 3.2359388407992247e+02 + 2 1.5298241409528904e+02 1.2591543640824437e+02 -1.7963667094402868e+02 + 3 -1.3353603656114325e+02 -3.7923886687284636e+02 -1.4291812947798098e+02 + 4 -7.8389214359943029e+00 2.1280125500666855e+00 -5.5887048693061319e+00 + 5 -2.5108529039228342e+00 -4.0134453944926438e+00 1.2102355523523737e+01 + 6 -8.0679028747895006e+02 9.2159111835186388e+02 1.0270407076371671e+03 + 7 5.5779147495167635e+01 -3.1116108144511156e+02 -1.5746399501309156e+03 + 8 1.3450499468984083e+02 -1.0056967489512044e+02 3.8855934583308732e+02 + 9 7.6774861780621436e+01 8.2399790304301490e+01 3.3946923108359255e+02 + 10 5.2127507824736654e+02 -5.9919375415092372e+02 -1.8126411002328561e+02 + 11 -2.3730241143170017e+00 -5.8437712780806397e+00 -9.6148365370632103e+00 + 12 1.7553761950386534e+01 1.0618527650873942e+01 -8.0353575511444824e+00 + 13 8.0517481167967766e+00 -3.1757790200030929e+00 -1.4931726528844694e-01 + 14 -3.3600804083786131e+00 6.7115990920322710e-01 -8.6361682069435872e+00 + 15 -2.1638368437653224e-01 8.4990156871962821e+00 3.0193112282028731e+00 + 16 4.3475198408543719e+02 -3.1172110706805347e+02 -1.1134925068041150e+03 + 17 -4.2474237904608418e+02 2.9626311496056235e+02 1.1301458844347603e+03 + 18 -1.3340771308885970e-02 4.9378733609674333e-02 -1.0519157361387783e-01 + 19 3.5546988949054559e-02 -1.2428537990035135e-02 9.7968724840998958e-02 + 20 -5.1366113905064327e-02 -6.9980325985086869e-02 7.1132663251786313e-02 + 21 -7.0458946230250319e+01 -7.9674807337947954e+01 2.2155913668691699e+02 + 22 -1.0635699213251543e+02 -2.5959515545050373e+01 -1.6635573249316144e+02 + 23 1.7679885317690676e+02 1.0565294621165212e+02 -5.5183923226956011e+01 + 24 3.8178454131911899e+01 -2.1007236065697555e+02 1.1252105934021759e+02 + 25 -1.4913731726137928e+02 2.3711543343821855e+01 -1.2543384298895135e+02 + 26 1.1093701334769027e+02 1.8634553167766404e+02 1.2879180727946098e+01 27 5.0766748013931959e+01 -2.2279500870246375e+02 8.8545430125799356e+01 28 -1.7686973159396652e+02 7.5957723646532244e+01 -1.1944584241209397e+02 - 29 1.2611763281801181e+02 1.4684369998134130e+02 3.0895656415619577e+01 + 29 1.2611763281801188e+02 1.4684369998134144e+02 3.0895656415619463e+01 ... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml index 23dc54a136..7be0a2bb02 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 2 Jun 2022 -date_generated: Sun Jun 5 11:47:57 2022 +lammps_version: 3 Aug 2022 +date_generated: Fri Aug 19 17:21:23 2022 epsilon: 7.5e-14 skip_tests: gpu single prerequisites: ! | @@ -32,69 +32,69 @@ natoms: 29 init_vdwl: 749.2346094132243 init_coul: -29.70925961533066 init_stress: ! |2- - 2.1789560441420208e+03 2.1980819715214766e+03 4.6646375483486836e+03 -7.5946546444355715e+02 2.4645510027521585e+01 6.6670910164701684e+02 + 2.1789612031842807e+03 2.1981152381312972e+03 4.6646680277585247e+03 -7.5946779142985656e+02 2.4645422189075937e+01 6.6671392029405706e+02 init_forces: ! |2 - 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24 3.6564154580855345e+01 -2.1165664059094655e+02 1.1209665698626495e+02 + 24 3.6564163444481601e+01 -2.1165662588485623e+02 1.1209579542005619e+02 25 -1.4846188055766922e+02 2.3856102627265713e+01 -1.2479708577213361e+02 - 26 1.1187593553491131e+02 1.8778526224945043e+02 1.2667301882981674e+01 + 26 1.1187590940118515e+02 1.8778521419451323e+02 1.2667708174230883e+01 27 5.1775264052549062e+01 -2.2688020067700194e+02 9.0785175512857407e+01 28 -1.8033786288346673e+02 7.7460473243539269e+01 -1.2200797020049274e+02 29 1.2857721190478520e+02 1.4942614571460496e+02 3.1218045251445680e+01 -run_vdwl: 719.4456729029332 -run_coul: -12.735380443306896 +run_vdwl: 719.4456731444792 +run_coul: -25.76570293224262 run_stress: ! |2- - 2.1326275178333472e+03 2.1540307377205972e+03 4.3969906672125398e+03 -7.3865275316921941e+02 4.1632604721358653e+01 6.2804753817393623e+02 + 2.1326277434189610e+03 2.1540343134567347e+03 4.3970009687048478e+03 -7.3865219002148149e+02 4.1632846446227049e+01 6.2804905206522301e+02 run_forces: ! |2 - 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15 -2.1638368438114206e-01 8.4990156872089511e+00 3.0193112281848054e+00 - 16 4.3475198408546072e+02 -3.1172110706812282e+02 -1.1134925068040825e+03 - 17 -4.2474237904604286e+02 2.9626311496049311e+02 1.1301458844348365e+03 - 18 -1.3340771054986570e-02 4.9378733789742335e-02 -1.0519157313518783e-01 - 19 3.5554019142611068e-02 -1.2432173150895847e-02 9.7654579036719993e-02 - 20 -5.1313724301997071e-02 -6.9850616520180722e-02 7.1050028945060947e-02 - 21 -7.0459114143642765e+01 -7.9675386471722874e+01 2.2155911314501222e+02 - 22 -1.0635689885265109e+02 -2.5959094859732975e+01 -1.6635576615162441e+02 - 23 1.7679885108312686e+02 1.0565294517138022e+02 -5.5183922538069332e+01 - 24 3.8178443245661214e+01 -2.1007237452767058e+02 1.1252191848108501e+02 - 25 -1.4913731490409012e+02 2.3711542974723340e+01 -1.2543384135860630e+02 - 26 1.1093703918406605e+02 1.8634557933191022e+02 1.2878773247862918e+01 + 1 -2.0252579201884870e+01 2.6685458181423871e+02 3.2359388407993112e+02 + 2 1.5298241409528828e+02 1.2591543640824665e+02 -1.7963667094402959e+02 + 3 -1.3353603656118571e+02 -3.7923886687281498e+02 -1.4291812947798795e+02 + 4 -7.8389214359971531e+00 2.1280125500685174e+00 -5.5887048693080867e+00 + 5 -2.5108529039248131e+00 -4.0134453944915096e+00 1.2102355523523880e+01 + 6 -8.0679028747897564e+02 9.2159111835187480e+02 1.0270407076371475e+03 + 7 5.5779147495124910e+01 -3.1116108144509832e+02 -1.5746399501309934e+03 + 8 1.3450499468982719e+02 -1.0056967489512954e+02 3.8855934583308238e+02 + 9 7.6774861780621663e+01 8.2399790304301817e+01 3.3946923108359323e+02 + 10 5.2127507824738632e+02 -5.9919375415095578e+02 -1.8126411002329547e+02 + 11 -2.3730241143161583e+00 -5.8437712780828166e+00 -9.6148365370656634e+00 + 12 1.7553761950433664e+01 1.0618527650868131e+01 -8.0353575511725133e+00 + 13 8.0517481168008871e+00 -3.1757790200037084e+00 -1.4931726529049863e-01 + 14 -3.3600804083765969e+00 6.7115990920333168e-01 -8.6361682069471062e+00 + 15 -2.1638368437397651e-01 8.4990156871977796e+00 3.0193112282013752e+00 + 16 4.3475198408547567e+02 -3.1172110706811338e+02 -1.1134925068040991e+03 + 17 -4.2474237904604553e+02 2.9626311496048527e+02 1.1301458844348390e+03 + 18 -1.3340771288180796e-02 4.9378733726348982e-02 -1.0519157371922092e-01 + 19 3.5546988948818373e-02 -1.2428537986927182e-02 9.7968724837689675e-02 + 20 -5.1366113903541490e-02 -6.9980325983148989e-02 7.1132663248924213e-02 + 21 -7.0458946230165608e+01 -7.9674807338044729e+01 2.2155913668685426e+02 + 22 -1.0635699213251399e+02 -2.5959515545052327e+01 -1.6635573249316354e+02 + 23 1.7679885317690923e+02 1.0565294621165062e+02 -5.5183923226957759e+01 + 24 3.8178454131941301e+01 -2.1007236065687607e+02 1.1252105934035761e+02 + 25 -1.4913731726137928e+02 2.3711543343824502e+01 -1.2543384298894884e+02 + 26 1.1093701334769246e+02 1.8634553167766845e+02 1.2879180727949606e+01 27 5.0766748013841763e+01 -2.2279500870258624e+02 8.8545430125882177e+01 28 -1.7686973159396905e+02 7.5957723646528365e+01 -1.1944584241209154e+02 - 29 1.2611763281800820e+02 1.4684369998133562e+02 3.0895656415621755e+01 + 29 1.2611763281800827e+02 1.4684369998133576e+02 3.0895656415621641e+01 ... From 3e0fa3bec934f9af942e621157559feac1d9c00b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 19 Aug 2022 20:58:14 -0400 Subject: [PATCH 22/71] add test for tabulated coulomb with dielectric --- .../tests/mol-pair-coul_table_dielectric.yaml | 92 +++++++++++++++++++ 1 file changed, 92 insertions(+) create mode 100644 unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml diff --git a/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml new file mode 100644 index 0000000000..e38928a757 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml @@ -0,0 +1,92 @@ +--- +lammps_version: 3 Aug 2022 +date_generated: Fri Aug 19 20:54:04 2022 +epsilon: 2e-13 +skip_tests: single +prerequisites: ! | + atom dielectric + pair coul/long/dielectric + kspace ewald +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style pppm/dielectric 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.dielectric +pair_style: coul/long/dielectric 8.0 +pair_coeff: ! | + * * +extract: ! | + cut_coul 0 +natoms: 29 +init_vdwl: 0 +init_coul: -25.824373603131367 +init_stress: ! |- + -3.9610587994923635e-01 -7.4286813665995644e-01 -6.6728247305299704e-01 7.8217789094068457e-02 -1.1346072252623003e-01 1.6918118212764396e-01 +init_forces: ! |2 + 1 4.7216104462934380e-02 -6.7379301731273853e-03 5.4163373644155102e-03 + 2 -4.2146765526178496e-03 -5.0250128130359936e-02 -2.2990057328716226e-02 + 3 2.3815375347046105e-04 -1.4584937832189315e-03 2.6171288185344291e-04 + 4 -1.4120085918784451e-03 3.1207769838691049e-04 -4.1985554252421085e-03 + 5 -9.4009866194139334e-03 1.1543845162166669e-02 -1.2119298922492884e-03 + 6 2.6074207937163967e-02 -6.7536906559974935e-02 -4.4632494983226662e-02 + 7 -1.4475077750830219e-03 1.5503215730987899e-02 6.6443852738548415e-02 + 8 -2.7280627598843522e-02 7.8874345911992161e-02 4.1190657928731979e-02 + 9 2.8273414204655321e-02 -1.0106645214829242e-01 2.4634477846464872e-02 + 10 -4.2240224470206748e-03 6.1439442546206962e-03 -4.0929936799303929e-03 + 11 -1.5670161773936226e-02 1.7870004872456567e-02 -9.8070128073011690e-03 + 12 4.9753744762813690e-02 -8.3893412712198207e-03 2.4853444642434976e-02 + 13 -1.2816785761452459e-03 -1.3730009392045711e-04 -3.0923978374601830e-03 + 14 -1.8339348843397149e-02 6.2020381081693719e-03 -1.6704179918717822e-03 + 15 6.1621325980839936e-03 -3.4809788313902514e-03 -1.7581709389175644e-02 + 16 -1.2790540342082612e-02 -8.8970719888052975e-03 3.3390920758448239e-02 + 17 -4.2110307252021341e-02 1.0729723247412601e-01 -1.1547625586017454e-01 + 18 6.4884929624980528e-03 8.3475731246740195e-02 -1.3709854183154668e-01 + 19 3.4607038187408401e-02 -1.2541561795102678e-02 9.6010802204901241e-02 + 20 -5.0654054681579339e-02 -6.9333704241010444e-02 7.1741099402621800e-02 + 21 3.3061232556779771e-02 7.6001742289745017e-02 -1.5486171727778475e-01 + 22 3.1531315133385251e-02 -9.8948584101927837e-03 1.0290510193405918e-01 + 23 -7.1685639681870736e-02 -5.9047663164963862e-02 6.0573503873945701e-02 + 24 -2.7260187772646861e-02 1.5934909808025879e-01 -8.7275619681971894e-02 + 25 5.3080129591965654e-02 -5.1026665565825760e-02 5.9321157150739087e-02 + 26 -3.5437274087188331e-02 -1.1262003010357569e-01 1.7565099841070908e-02 + 27 -3.5148781694739228e-02 1.7448840350799671e-01 -6.3977931657538359e-02 + 28 7.5292401885031598e-02 -7.3605855594419858e-02 6.1654300521441670e-02 + 29 -3.3420563745726016e-02 -1.0103673748224648e-01 2.0051665545126637e-03 +run_vdwl: 0 +run_coul: -25.843229348178713 +run_stress: ! |- + -3.9782781315494092e-01 -7.4320946765402718e-01 -6.6661419067723449e-01 7.7567926983787450e-02 -1.1491691518048193e-01 1.6801370802317550e-01 +run_forces: ! |2 + 1 4.7221880533334322e-02 -6.7030783213073274e-03 5.4576244098546219e-03 + 2 -4.3287552975008504e-03 -5.0294523249699449e-02 -2.3029368984298096e-02 + 3 2.3645291086329379e-04 -1.4642110000385395e-03 2.5932604294861552e-04 + 4 -1.3953710302938628e-03 3.1229846802902745e-04 -4.2076811169398081e-03 + 5 -9.3855268198210981e-03 1.1546919968183111e-02 -1.2175557238915905e-03 + 6 2.6005627711930327e-02 -6.7448115527505167e-02 -4.4475309040025099e-02 + 7 -1.4075357573137678e-03 1.5434399204901313e-02 6.6215722415749217e-02 + 8 -2.7137430092736080e-02 7.8797781531215902e-02 4.1178186508849891e-02 + 9 2.8241743059111969e-02 -1.0114905304856170e-01 2.4771463403956022e-02 + 10 -4.2292196181123237e-03 6.1362456862796965e-03 -4.1053274612569777e-03 + 11 -1.5665405368889187e-02 1.7875002877055166e-02 -9.7781087291844270e-03 + 12 4.9748101646415167e-02 -8.3651933022531738e-03 2.4877070820410990e-02 + 13 -1.2976388197799172e-03 -1.5732379974212123e-04 -3.0902627987913207e-03 + 14 -1.8345399694182394e-02 6.2221579854220919e-03 -1.6529621612890125e-03 + 15 6.1915288288057592e-03 -3.5168613763484611e-03 -1.7628610044074185e-02 + 16 -1.2794284218936462e-02 -8.9047286945304581e-03 3.3405286179726316e-02 + 17 -4.2144527799044956e-02 1.0744929230306376e-01 -1.1559136674336344e-01 + 18 5.6069549399630535e-03 8.2580788794795149e-02 -1.3643264796516849e-01 + 19 3.5253724056466498e-02 -1.2021165562390301e-02 9.6278790911345988e-02 + 20 -5.0403411871664090e-02 -6.8949847576984219e-02 7.0810076078405670e-02 + 21 3.3223231441140970e-02 7.5689376538614545e-02 -1.5487578700618174e-01 + 22 3.1949987622015126e-02 -9.5690530982046641e-03 1.0303045063193030e-01 + 23 -7.2258306889842389e-02 -5.9080638602006678e-02 6.0451301182976369e-02 + 24 -2.7691784369915519e-02 1.5978734239548617e-01 -8.7667619741827782e-02 + 25 5.3774119445506849e-02 -5.0984743484100647e-02 5.9951028864911646e-02 + 26 -3.5670093287876029e-02 -1.1306195990813536e-01 1.7387829597611024e-02 + 27 -3.5437691906424054e-02 1.7476783713855215e-01 -6.3774769123689332e-02 + 28 7.5593674853851045e-02 -7.3716111051408517e-02 6.1660965151586589e-02 + 29 -3.3454644207071414e-02 -1.0121283528838128e-01 1.7922544397181242e-03 +... From 41e2f32924cac6c28b72c51167f4469483efedbd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 19 Aug 2022 21:41:42 -0400 Subject: [PATCH 23/71] cosmetic --- unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml | 2 +- unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml index 47ca18c06b..e9f4d51ba2 100644 --- a/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml @@ -6,7 +6,7 @@ skip_tests: single prerequisites: ! | atom dielectric pair coul/long/dielectric - kspace ewald + kspace pppm/dielectric pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic diff --git a/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml index e38928a757..9e811c940a 100644 --- a/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml @@ -6,7 +6,7 @@ skip_tests: single prerequisites: ! | atom dielectric pair coul/long/dielectric - kspace ewald + kspace pppm/dielectric pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic From f1edac4c724d83566e77a1a1b3a1c3102eeadcf2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 19 Aug 2022 21:56:51 -0400 Subject: [PATCH 24/71] must reduce cutoff to be < L/2 to get consistent newton on/off results --- .../tests/mol-pair-coul_long_dielectric.yaml | 130 +++++++++--------- .../tests/mol-pair-coul_table_dielectric.yaml | 130 +++++++++--------- 2 files changed, 130 insertions(+), 130 deletions(-) diff --git a/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml index e9f4d51ba2..79a1055e06 100644 --- a/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 17:21:22 2022 +date_generated: Fri Aug 19 21:54:26 2022 epsilon: 2e-13 skip_tests: single prerequisites: ! | @@ -12,81 +12,81 @@ post_commands: ! | pair_modify mix arithmetic pair_modify table 0 kspace_style pppm/dielectric 1.0e-6 - kspace_modify gewald 0.3 + kspace_modify gewald 0.2 kspace_modify compute no input_file: in.dielectric -pair_style: coul/long/dielectric 8.0 +pair_style: coul/long/dielectric 7.0 pair_coeff: ! | * * extract: ! | cut_coul 0 natoms: 29 init_vdwl: 0 -init_coul: -25.824374943909504 +init_coul: -29.71221971477267 init_stress: ! |- - -3.9610623234439979e-01 -7.4286820661625241e-01 -6.6728264689638694e-01 7.8217731796793477e-02 -1.1346088765923006e-01 1.6918111671110869e-01 + -4.4682500146741150e-01 -8.6047509216713802e-01 -6.4553825218803396e-01 1.0922786061031881e-01 -7.4123098855941677e-02 1.7858417444213548e-01 init_forces: ! |2 - 1 4.7216130618938403e-02 -6.7379228277100007e-03 5.4163685229554597e-03 - 2 -4.2146678546406743e-03 -5.0250115389891298e-02 -2.2990080600894351e-02 - 3 2.3815186365223345e-04 -1.4584917775814455e-03 2.6171504750286073e-04 - 4 -1.4120085324675260e-03 3.1206965161445250e-04 -4.1985587336587334e-03 - 5 -9.4009895378253348e-03 1.1543828684121571e-02 -1.2119339814404971e-03 - 6 2.6074215865186441e-02 -6.7536922961656559e-02 -4.4632463753853185e-02 - 7 -1.4474939035446844e-03 1.5503216535233014e-02 6.6443888592924549e-02 - 8 -2.7280614910609551e-02 7.8874350515755282e-02 4.1190622423608582e-02 - 9 2.8273382924928241e-02 -1.0106644187171693e-01 2.4634444823431342e-02 - 10 -4.2240244789892092e-03 6.1439366615400120e-03 -4.0929831031492206e-03 - 11 -1.5670159784483308e-02 1.7869992676002724e-02 -9.8070146167755709e-03 - 12 4.9753741827908392e-02 -8.3893422785020957e-03 2.4853460357152194e-02 - 13 -1.2816799646996524e-03 -1.3729778216013886e-04 -3.0924001038008346e-03 - 14 -1.8339346331904947e-02 6.2020402043471761e-03 -1.6704204620636525e-03 - 15 6.1621334837421646e-03 -3.4809737560748907e-03 -1.7581719741800277e-02 - 16 -1.2790561123219617e-02 -8.8970511663584214e-03 3.3390915115038985e-02 - 17 -4.2110303204600845e-02 1.0729722794776389e-01 -1.1547625477433053e-01 - 18 6.4884833814997161e-03 8.3475732027143201e-02 -1.3709852676515291e-01 - 19 3.4607073007347243e-02 -1.2541537125906770e-02 9.6010804496571345e-02 - 20 -5.0654086361768970e-02 -6.9333725039582170e-02 7.1741080466535351e-02 - 21 3.3061239024977734e-02 7.6001732466679933e-02 -1.5486172719516617e-01 - 22 3.1531362110132820e-02 -9.8948296070900093e-03 1.0290513038388445e-01 - 23 -7.1685695205557426e-02 -5.9047683599520485e-02 6.0573488487053961e-02 - 24 -2.7260192927161492e-02 1.5934909126250579e-01 -8.7275611913629370e-02 - 25 5.3080163951159935e-02 -5.1026643004111673e-02 5.9321171853215879e-02 - 26 -3.5437313922249823e-02 -1.1262005539646615e-01 1.7565071424245259e-02 - 27 -3.5148779688420090e-02 1.7448840062595766e-01 -6.3977928284978947e-02 - 28 7.5292449042291820e-02 -7.3605839335243672e-02 6.1654321670322310e-02 - 29 -3.3420609369621941e-02 -1.0103674633909202e-01 2.0051403662517181e-03 + 1 4.0718617791585518e-02 -8.6848060265624916e-03 1.2223963574482556e-02 + 2 -1.7228891831671828e-03 -5.6139418436589497e-02 -2.6106954349556590e-02 + 3 -1.6299293500063886e-04 -1.6000702244690730e-03 6.5180280243197183e-04 + 4 3.8377792378158993e-04 6.3348003204196453e-04 -5.7533095923449212e-03 + 5 -7.6125358311800694e-03 1.2686938137510954e-02 -2.0153527368468776e-03 + 6 3.8469082962678217e-02 -6.5217854057375985e-02 -6.0006359647611696e-02 + 7 -7.7228666498734971e-03 7.3276096021923781e-03 7.0113295285282914e-02 + 8 -2.9689393609897214e-02 7.0304582267010446e-02 4.8930711596521993e-02 + 9 3.1439386330386662e-02 -9.6683916954682286e-02 2.4353513684989982e-02 + 10 -4.7620897146457382e-03 7.6119123898980099e-03 -4.7156704941444111e-03 + 11 -1.6681209782508977e-02 1.8797255312384263e-02 -1.2001959564574555e-02 + 12 5.3106685964160905e-02 -1.6172054781054886e-02 2.8869888289774749e-02 + 13 -3.3598227957416247e-03 2.1096459367165553e-03 -2.2262167045026928e-03 + 14 -2.0775058289170645e-02 8.5438630191695206e-03 -8.3516208228363430e-04 + 15 5.0159376724109236e-03 -1.7282069828867155e-03 -1.8726535698268827e-02 + 16 -1.4987370854910899e-02 5.2138066289255068e-03 3.9381960957419616e-02 + 17 -4.2162872780614584e-02 9.6684374783728350e-02 -1.2029505512080804e-01 + 18 1.3722003500117458e-02 1.0609244077520950e-01 -1.5675758800594211e-01 + 19 3.1573730584433378e-02 -1.9969747895520411e-02 9.9776252863569420e-02 + 20 -5.3229155813995434e-02 -8.0176573696013206e-02 7.7642936492535258e-02 + 21 3.6006048272019135e-02 9.1617299886146766e-02 -1.6995412990158698e-01 + 22 2.9437208813316601e-02 -1.5715339379487880e-02 1.1148654601095871e-01 + 23 -7.8603977235563102e-02 -6.2881181091032051e-02 7.0626713065279415e-02 + 24 -2.9177741668964835e-02 1.9056323322159069e-01 -7.9400826479073275e-02 + 25 5.5745163826299682e-02 -6.4691903733206671e-02 6.4895507112163825e-02 + 26 -3.4790078229010590e-02 -1.3383426931487952e-01 1.4124310062255840e-02 + 27 -4.0921803565278178e-02 2.0976460822257670e-01 -8.0511377954894908e-02 + 28 7.9094836612276023e-02 -9.1920739351317601e-02 7.0131183449478468e-02 + 29 -2.8350621313942739e-02 -1.1253496829002332e-01 6.0979130852948926e-03 run_vdwl: 0 -run_coul: -25.843230626787868 +run_coul: -29.731251273115138 run_stress: ! |- - -3.9782816368708995e-01 -7.4320951571855032e-01 -6.6661439663229571e-01 7.7567849381451615e-02 -1.1491704257724256e-01 1.6801363908662351e-01 + -4.4852030899131468e-01 -8.6065441058496217e-01 -6.4453725069726198e-01 1.0854806534578959e-01 -7.5572045511376917e-02 1.7722268039484407e-01 run_forces: ! |2 - 1 4.7221906705280481e-02 -6.7030684768380391e-03 5.4576375849876221e-03 - 2 -4.3287408588150948e-03 -5.0294503231920404e-02 -2.3029388823040668e-02 - 3 2.3645072261636372e-04 -1.4642092573839461e-03 2.5932798800989260e-04 - 4 -1.3953725540790365e-03 3.1228950449099454e-04 -4.2076850930620755e-03 - 5 -9.3855311592781401e-03 1.1546902125002803e-02 -1.2175576151602133e-03 - 6 2.6005640045863095e-02 -6.7448120637486397e-02 -4.4475278142938418e-02 - 7 -1.4075287720855853e-03 1.5434388112811509e-02 6.6215761057952530e-02 - 8 -2.7137418943763040e-02 7.8797791786217930e-02 4.1178137743284215e-02 - 9 2.8241718268279738e-02 -1.0114904595201421e-01 2.4771439807183073e-02 - 10 -4.2292213248848716e-03 6.1362378680929388e-03 -4.1053162606276969e-03 - 11 -1.5665403086662935e-02 1.7874990386023158e-02 -9.7781100150443664e-03 - 12 4.9748091147376348e-02 -8.3651903900211280e-03 2.4877088100152628e-02 - 13 -1.2976408759451680e-03 -1.5732143539819778e-04 -3.0902654520756790e-03 - 14 -1.8345395517250434e-02 6.2221622199629791e-03 -1.6529659670530615e-03 - 15 6.1915290599582513e-03 -3.5168552367967096e-03 -1.7628621675810807e-02 - 16 -1.2794297562723005e-02 -8.9047149041233190e-03 3.3405284365630838e-02 - 17 -4.2144530022775108e-02 1.0744928650010131e-01 -1.1559136109139471e-01 - 18 5.6069412889964230e-03 8.2580779452247108e-02 -1.3643261932460984e-01 - 19 3.5253756301272803e-02 -1.2021135172682810e-02 9.6278789428111855e-02 - 20 -5.0403442471689534e-02 -6.8949867331415518e-02 7.0810061408448297e-02 - 21 3.3223240246058348e-02 7.5689364482569757e-02 -1.5487579961235273e-01 - 22 3.1950030170618746e-02 -9.5690248447042082e-03 1.0303047704411776e-01 - 23 -7.2258357964074885e-02 -5.9080657912368217e-02 6.0451287282269950e-02 - 24 -2.7691784957638910e-02 1.5978733570753459e-01 -8.7667608322520366e-02 - 25 5.3774153645466810e-02 -5.0984723035931490e-02 5.9951039304768222e-02 - 26 -3.5670136200801526e-02 -1.1306198684418975e-01 1.7387798007746647e-02 - 27 -3.5437687186146191e-02 1.7476783465791443e-01 -6.3774765444121598e-02 - 28 7.5593720761250011e-02 -7.3716095532773696e-02 6.1660986389787731e-02 - 29 -3.3454688904423907e-02 -1.0121284260692147e-01 1.7922273273609972e-03 + 1 4.0736613047264239e-02 -8.6547341993472946e-03 1.2288479044148651e-02 + 2 -1.8514036124753566e-03 -5.6185726479472987e-02 -2.6160589740846667e-02 + 3 -1.6446952419070618e-04 -1.6055882223535436e-03 6.5048219958935565e-04 + 4 4.0248203472264383e-04 6.3247350793437646e-04 -5.7657542025619998e-03 + 5 -7.5995659142657863e-03 1.2689746536036410e-02 -2.0266752696882656e-03 + 6 3.8393761232536808e-02 -6.5134688704732907e-02 -5.9880836394182894e-02 + 7 -7.6877772986243542e-03 7.2548601813971787e-03 6.9907702608312194e-02 + 8 -2.9533992536434892e-02 7.0233119570818833e-02 4.8956063510027403e-02 + 9 3.1396779561556953e-02 -9.6773338097016826e-02 2.4466214261375879e-02 + 10 -4.7690212201087429e-03 7.6052730356584624e-03 -4.7330631502984777e-03 + 11 -1.6678433826489383e-02 1.8807312151992283e-02 -1.1975743752775898e-02 + 12 5.3105413140669855e-02 -1.6147554360061076e-02 2.8915728013515128e-02 + 13 -3.3767990177223034e-03 2.0907700242810186e-03 -2.2311179530814258e-03 + 14 -2.0781183289094309e-02 8.5652808548341407e-03 -8.2493674898999748e-04 + 15 5.0465805766285697e-03 -1.7643272635958058e-03 -1.8783423404516532e-02 + 16 -1.5003807185207109e-02 5.2082898138609123e-03 3.9382246972384474e-02 + 17 -4.2185258312420378e-02 9.6842681075127418e-02 -1.2038012463575014e-01 + 18 1.2902805802065266e-02 1.0524773985780653e-01 -1.5602711794141519e-01 + 19 3.2199490062134184e-02 -1.9459545867486459e-02 9.9997355707979754e-02 + 20 -5.3015220417372673e-02 -7.9815726773032794e-02 7.6665387129688234e-02 + 21 3.6166175558857296e-02 9.1210569776501604e-02 -1.6989964928929338e-01 + 22 2.9864650987965636e-02 -1.5346336420997815e-02 1.1157901001651836e-01 + 23 -7.9174213877052146e-02 -6.2875806663683184e-02 7.0468389553018623e-02 + 24 -2.9597989772195521e-02 1.9091672222994871e-01 -7.9730945645722945e-02 + 25 5.6423745282354124e-02 -6.4609452383197569e-02 6.5504044877983475e-02 + 26 -3.5020899736745936e-02 -1.3423140162815500e-01 1.3923926318076926e-02 + 27 -4.1227240547854038e-02 2.1003029538655682e-01 -8.0241324887319457e-02 + 28 7.9405192117892806e-02 -9.2021040250254205e-02 7.0103551793884639e-02 + 29 -2.8376413316394705e-02 -1.1270986668936725e-01 5.8527210099402031e-03 ... diff --git a/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml index 9e811c940a..9ae7e55b01 100644 --- a/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 20:54:04 2022 +date_generated: Fri Aug 19 21:54:26 2022 epsilon: 2e-13 skip_tests: single prerequisites: ! | @@ -12,81 +12,81 @@ post_commands: ! | pair_modify mix arithmetic pair_modify table 16 kspace_style pppm/dielectric 1.0e-6 - kspace_modify gewald 0.3 + kspace_modify gewald 0.2 kspace_modify compute no input_file: in.dielectric -pair_style: coul/long/dielectric 8.0 +pair_style: coul/long/dielectric 7.0 pair_coeff: ! | * * extract: ! | cut_coul 0 natoms: 29 init_vdwl: 0 -init_coul: -25.824373603131367 +init_coul: -29.712219961745827 init_stress: ! |- - -3.9610587994923635e-01 -7.4286813665995644e-01 -6.6728247305299704e-01 7.8217789094068457e-02 -1.1346072252623003e-01 1.6918118212764396e-01 + -4.4682508269949711e-01 -8.6047516792273337e-01 -6.4553822845944653e-01 1.0922781028842499e-01 -7.4123017150187404e-02 1.7858412765344503e-01 init_forces: ! |2 - 1 4.7216104462934380e-02 -6.7379301731273853e-03 5.4163373644155102e-03 - 2 -4.2146765526178496e-03 -5.0250128130359936e-02 -2.2990057328716226e-02 - 3 2.3815375347046105e-04 -1.4584937832189315e-03 2.6171288185344291e-04 - 4 -1.4120085918784451e-03 3.1207769838691049e-04 -4.1985554252421085e-03 - 5 -9.4009866194139334e-03 1.1543845162166669e-02 -1.2119298922492884e-03 - 6 2.6074207937163967e-02 -6.7536906559974935e-02 -4.4632494983226662e-02 - 7 -1.4475077750830219e-03 1.5503215730987899e-02 6.6443852738548415e-02 - 8 -2.7280627598843522e-02 7.8874345911992161e-02 4.1190657928731979e-02 - 9 2.8273414204655321e-02 -1.0106645214829242e-01 2.4634477846464872e-02 - 10 -4.2240224470206748e-03 6.1439442546206962e-03 -4.0929936799303929e-03 - 11 -1.5670161773936226e-02 1.7870004872456567e-02 -9.8070128073011690e-03 - 12 4.9753744762813690e-02 -8.3893412712198207e-03 2.4853444642434976e-02 - 13 -1.2816785761452459e-03 -1.3730009392045711e-04 -3.0923978374601830e-03 - 14 -1.8339348843397149e-02 6.2020381081693719e-03 -1.6704179918717822e-03 - 15 6.1621325980839936e-03 -3.4809788313902514e-03 -1.7581709389175644e-02 - 16 -1.2790540342082612e-02 -8.8970719888052975e-03 3.3390920758448239e-02 - 17 -4.2110307252021341e-02 1.0729723247412601e-01 -1.1547625586017454e-01 - 18 6.4884929624980528e-03 8.3475731246740195e-02 -1.3709854183154668e-01 - 19 3.4607038187408401e-02 -1.2541561795102678e-02 9.6010802204901241e-02 - 20 -5.0654054681579339e-02 -6.9333704241010444e-02 7.1741099402621800e-02 - 21 3.3061232556779771e-02 7.6001742289745017e-02 -1.5486171727778475e-01 - 22 3.1531315133385251e-02 -9.8948584101927837e-03 1.0290510193405918e-01 - 23 -7.1685639681870736e-02 -5.9047663164963862e-02 6.0573503873945701e-02 - 24 -2.7260187772646861e-02 1.5934909808025879e-01 -8.7275619681971894e-02 - 25 5.3080129591965654e-02 -5.1026665565825760e-02 5.9321157150739087e-02 - 26 -3.5437274087188331e-02 -1.1262003010357569e-01 1.7565099841070908e-02 - 27 -3.5148781694739228e-02 1.7448840350799671e-01 -6.3977931657538359e-02 - 28 7.5292401885031598e-02 -7.3605855594419858e-02 6.1654300521441670e-02 - 29 -3.3420563745726016e-02 -1.0103673748224648e-01 2.0051665545126637e-03 + 1 4.0718629303545417e-02 -8.6848345072482007e-03 1.2223950255874087e-02 + 2 -1.7228790059020203e-03 -5.6139396158228994e-02 -2.6106974211598740e-02 + 3 -1.6299453906738564e-04 -1.6000675820772199e-03 6.5180434461624393e-04 + 4 3.8377477242138914e-04 6.3347869304757444e-04 -5.7533088290839026e-03 + 5 -7.6125430847795500e-03 1.2686934872739527e-02 -2.0153478530481024e-03 + 6 3.8469079778974721e-02 -6.5217837001378190e-02 -6.0006366076055834e-02 + 7 -7.7228837940251007e-03 7.3276071680954949e-03 7.0113285173821829e-02 + 8 -2.9689373387361249e-02 7.0304584111449783e-02 4.8930705184739083e-02 + 9 3.1439386239387052e-02 -9.6683921399452866e-02 2.4353520496461851e-02 + 10 -4.7620906912803074e-03 7.6119024857069402e-03 -4.7156599507792189e-03 + 11 -1.6681215502655784e-02 1.8797258567450001e-02 -1.2001962916228600e-02 + 12 5.3106686222648157e-02 -1.6172060907788301e-02 2.8869902168035012e-02 + 13 -3.3598200726315313e-03 2.1096486287416260e-03 -2.2262187405096292e-03 + 14 -2.0775061858630935e-02 8.5438679055167797e-03 -8.3516353465867246e-04 + 15 5.0159397668908118e-03 -1.7282027262685239e-03 -1.8726539463839696e-02 + 16 -1.4987375069672539e-02 5.2138193624810848e-03 3.9381960411477526e-02 + 17 -4.2162875036932647e-02 9.6684357122641090e-02 -1.2029503611875349e-01 + 18 1.3721995660096516e-02 1.0609242960150758e-01 -1.5675756704096369e-01 + 19 3.1573739741894577e-02 -1.9969735840308162e-02 9.9776249136363043e-02 + 20 -5.3229166775010925e-02 -8.0176579593933817e-02 7.7642933948796178e-02 + 21 3.6006059825720742e-02 9.1617292454743010e-02 -1.6995414461455080e-01 + 22 2.9437216651728701e-02 -1.5715329965787339e-02 1.1148655631599073e-01 + 23 -7.8603996380307795e-02 -6.2881183639271601e-02 7.0626713709282071e-02 + 24 -2.9177736919177188e-02 1.9056323899062622e-01 -7.9400803870844916e-02 + 25 5.5745168053398866e-02 -6.4691901344630195e-02 6.4895503807129745e-02 + 26 -3.4790087336250719e-02 -1.3383428087909088e-01 1.4124296970789499e-02 + 27 -4.0921791437594210e-02 2.0976461385522538e-01 -8.0511378552231033e-02 + 28 7.9094841692925605e-02 -9.1920737966984523e-02 7.0131188951262580e-02 + 29 -2.8350626818352681e-02 -1.1253496430752330e-01 6.0979008985069527e-03 run_vdwl: 0 -run_coul: -25.843229348178713 +run_coul: -29.731251615764826 run_stress: ! |- - -3.9782781315494092e-01 -7.4320946765402718e-01 -6.6661419067723449e-01 7.7567926983787450e-02 -1.1491691518048193e-01 1.6801370802317550e-01 + -4.4852039779927910e-01 -8.6065450321623227e-01 -6.4453713992354955e-01 1.0854804314076133e-01 -7.5571991730931015e-02 1.7722268826576129e-01 run_forces: ! |2 - 1 4.7221880533334322e-02 -6.7030783213073274e-03 5.4576244098546219e-03 - 2 -4.3287552975008504e-03 -5.0294523249699449e-02 -2.3029368984298096e-02 - 3 2.3645291086329379e-04 -1.4642110000385395e-03 2.5932604294861552e-04 - 4 -1.3953710302938628e-03 3.1229846802902745e-04 -4.2076811169398081e-03 - 5 -9.3855268198210981e-03 1.1546919968183111e-02 -1.2175557238915905e-03 - 6 2.6005627711930327e-02 -6.7448115527505167e-02 -4.4475309040025099e-02 - 7 -1.4075357573137678e-03 1.5434399204901313e-02 6.6215722415749217e-02 - 8 -2.7137430092736080e-02 7.8797781531215902e-02 4.1178186508849891e-02 - 9 2.8241743059111969e-02 -1.0114905304856170e-01 2.4771463403956022e-02 - 10 -4.2292196181123237e-03 6.1362456862796965e-03 -4.1053274612569777e-03 - 11 -1.5665405368889187e-02 1.7875002877055166e-02 -9.7781087291844270e-03 - 12 4.9748101646415167e-02 -8.3651933022531738e-03 2.4877070820410990e-02 - 13 -1.2976388197799172e-03 -1.5732379974212123e-04 -3.0902627987913207e-03 - 14 -1.8345399694182394e-02 6.2221579854220919e-03 -1.6529621612890125e-03 - 15 6.1915288288057592e-03 -3.5168613763484611e-03 -1.7628610044074185e-02 - 16 -1.2794284218936462e-02 -8.9047286945304581e-03 3.3405286179726316e-02 - 17 -4.2144527799044956e-02 1.0744929230306376e-01 -1.1559136674336344e-01 - 18 5.6069549399630535e-03 8.2580788794795149e-02 -1.3643264796516849e-01 - 19 3.5253724056466498e-02 -1.2021165562390301e-02 9.6278790911345988e-02 - 20 -5.0403411871664090e-02 -6.8949847576984219e-02 7.0810076078405670e-02 - 21 3.3223231441140970e-02 7.5689376538614545e-02 -1.5487578700618174e-01 - 22 3.1949987622015126e-02 -9.5690530982046641e-03 1.0303045063193030e-01 - 23 -7.2258306889842389e-02 -5.9080638602006678e-02 6.0451301182976369e-02 - 24 -2.7691784369915519e-02 1.5978734239548617e-01 -8.7667619741827782e-02 - 25 5.3774119445506849e-02 -5.0984743484100647e-02 5.9951028864911646e-02 - 26 -3.5670093287876029e-02 -1.1306195990813536e-01 1.7387829597611024e-02 - 27 -3.5437691906424054e-02 1.7476783713855215e-01 -6.3774769123689332e-02 - 28 7.5593674853851045e-02 -7.3716111051408517e-02 6.1660965151586589e-02 - 29 -3.3454644207071414e-02 -1.0121283528838128e-01 1.7922544397181242e-03 + 1 4.0736628521230313e-02 -8.6547654533287149e-03 1.2288478820629799e-02 + 2 -1.8513991613052123e-03 -5.6185711375212923e-02 -2.6160612540236296e-02 + 3 -1.6447080669822618e-04 -1.6055851102309289e-03 6.5048400867261796e-04 + 4 4.0247975645484936e-04 6.3247288372521011e-04 -5.7657529806321110e-03 + 5 -7.5995742388226817e-03 1.2689743298797459e-02 -2.0266718929023856e-03 + 6 3.8393754662575760e-02 -6.5134683094689644e-02 -5.9880842512765250e-02 + 7 -7.6877886918894373e-03 7.2548677252569976e-03 6.9907685958524798e-02 + 8 -2.9533970702740747e-02 7.0233113588337642e-02 4.8956067847706120e-02 + 9 3.1396771688960518e-02 -9.6773345190941329e-02 2.4466213256827803e-02 + 10 -4.7690225276792349e-03 7.6052630149667519e-03 -4.7330532074229695e-03 + 11 -1.6678439647715954e-02 1.8807315842874456e-02 -1.1975746418129350e-02 + 12 5.3105417458152039e-02 -1.6147559896694735e-02 2.8915738640526080e-02 + 13 -3.3767965827751932e-03 2.0907733290088893e-03 -2.2311194293080337e-03 + 14 -2.0781188434689027e-02 8.5652842919134182e-03 -8.2493642991144332e-04 + 15 5.0465820851922846e-03 -1.7643242576956381e-03 -1.8783427500018771e-02 + 16 -1.5003817197243835e-02 5.2083078180583369e-03 3.9382238153523007e-02 + 17 -4.2185255608004735e-02 9.6842671020534940e-02 -1.2038011138082241e-01 + 18 1.2902796770694119e-02 1.0524772571815993e-01 -1.5602710279661905e-01 + 19 3.2199503093889435e-02 -1.9459534599638836e-02 9.9997352817517440e-02 + 20 -5.3015228248040398e-02 -7.9815730400043194e-02 7.6665376831517168e-02 + 21 3.6166184625483544e-02 9.1210563934803493e-02 -1.6989966047628491e-01 + 22 2.9864665426751754e-02 -1.5346328185442293e-02 1.1157902108122958e-01 + 23 -7.9174238360585653e-02 -6.2875810492694015e-02 7.0468389100587031e-02 + 24 -2.9597987505448745e-02 1.9091673407267659e-01 -7.9730917009396746e-02 + 25 5.6423750496706851e-02 -6.4609446175403873e-02 6.5504048625286360e-02 + 26 -3.5020905937028085e-02 -1.3423141168457395e-01 1.3923918284055540e-02 + 27 -4.1227230645270299e-02 2.1003030163502062e-01 -8.0241325665874122e-02 + 28 7.9405197583642145e-02 -9.2021039102542751e-02 7.0103557758053658e-02 + 29 -2.8376417873796106e-02 -1.1270986315500200e-01 5.8527090556668611e-03 ... From 09165f5212bc7c7696dccaacda886180dd725193 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 19 Aug 2022 22:26:35 -0400 Subject: [PATCH 25/71] add tabulated test for lj/cut/coul/long/dielectric --- .../mol-pair-lj_cut_coul_long_dielectric.yaml | 134 +++++++++--------- ...mol-pair-lj_cut_coul_table_dielectric.yaml | 99 +++++++++++++ 2 files changed, 166 insertions(+), 67 deletions(-) create mode 100644 unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml index 2ec33a881c..f9be97541f 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 17:21:23 2022 +date_generated: Fri Aug 19 21:59:14 2022 epsilon: 7.5e-14 skip_tests: single prerequisites: ! | @@ -12,10 +12,10 @@ post_commands: ! | pair_modify mix arithmetic pair_modify table 0 kspace_style pppm/dielectric 1.0e-6 - kspace_modify gewald 0.3 + kspace_modify gewald 0.2 kspace_modify compute no input_file: in.dielectric -pair_style: lj/cut/coul/long/dielectric 8.0 +pair_style: lj/cut/coul/long/dielectric 7.0 pair_coeff: ! | 1 1 0.02 2.5 2 2 0.005 1.0 @@ -28,72 +28,72 @@ extract: ! | sigma 2 cut_coul 0 natoms: 29 -init_vdwl: 749.2372261744107 -init_coul: -25.824374943909504 +init_vdwl: 749.2383389865666 +init_coul: -29.71221971477267 init_stress: ! |2- - 2.1789896124179800e+03 2.1981530585213745e+03 4.6647324596371263e+03 -7.5948722849504702e+02 2.4637932651532140e+01 6.6668980660860927e+02 + 2.1789400433718470e+03 2.1980397146355749e+03 4.6647550140640496e+03 -7.5945564545716627e+02 2.4676533122149131e+01 6.6669814022299795e+02 init_forces: ! |2 - 1 -2.3286174143911666e+01 2.6993893821308376e+02 3.3273369487473877e+02 - 2 1.5828133163638449e+02 1.3019983831997891e+02 -1.8631981366975234e+02 - 3 -1.3528879928885425e+02 -3.8704459199967403e+02 -1.4568952254605387e+02 - 4 -7.8725216791058870e+00 2.1353639321868152e+00 -5.5996517772628991e+00 - 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"" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 16 + kspace_style pppm/dielectric 1.0e-6 + kspace_modify gewald 0.2 + kspace_modify compute no +input_file: in.dielectric +pair_style: lj/cut/coul/long/dielectric 7.0 +pair_coeff: ! | + 1 1 0.02 2.5 + 2 2 0.005 1.0 + 2 4 0.005 0.5 + 3 3 0.02 3.2 + 4 4 0.015 3.1 + 5 5 0.015 3.1 +extract: ! | + epsilon 2 + sigma 2 + cut_coul 0 +natoms: 29 +init_vdwl: 749.2383389865666 +init_coul: -29.712219961745827 +init_stress: ! |2- + 2.1789400432906150e+03 2.1980397145598190e+03 4.6647550140877775e+03 -7.5945564550748713e+02 2.4676533203855477e+01 6.6669814017620854e+02 +init_forces: ! |2 + 1 -2.3292588765734763e+01 2.6993731748791504e+02 3.3274039467117694e+02 + 2 1.5828382346796397e+02 1.3019394917381771e+02 -1.8632293062116526e+02 + 3 -1.3528920043525699e+02 -3.8704473357547846e+02 -1.4568913245675679e+02 + 4 -7.8707258958009954e+00 2.1356853412282484e+00 -5.6012065273583236e+00 + 5 -2.5252882698123909e+00 -4.0394641331885479e+00 1.2150688710130748e+01 + 6 -8.3186819215268474e+02 9.6387643957823877e+02 1.1508501455545584e+03 + 7 5.8195693181854310e+01 -3.3608280861428182e+02 -1.7178924873749020e+03 + 8 1.4448423708954735e+02 -1.0920445594079295e+02 3.9995487355847928e+02 + 9 7.9188384669348409e+01 8.5176325862687023e+01 3.5034611050507141e+02 + 10 5.3118399010037786e+02 -6.1040229656333452e+02 -1.8356344258627107e+02 + 11 -2.3696975340744162e+00 -5.8889777265602286e+00 -9.6710851175851662e+00 + 12 1.7580386617568756e+01 1.0617043926306215e+01 -7.8966627866879486e+00 + 13 8.0952875031972766e+00 -3.2076956361874518e+00 -1.5119427669439750e-01 + 14 -3.4060413075628424e+00 6.9491069223925683e-01 -8.7515604784427357e+00 + 15 -1.9952806080766042e-01 8.4828943098074543e+00 2.9944309411228849e+00 + 16 4.6324832731175889e+02 -3.3087210295565546e+02 -1.1892636352567051e+03 + 17 -4.5338538348127810e+02 3.1563966403480572e+02 1.2057220465404623e+03 + 18 -5.2181725365788969e-03 7.2889096961409425e-02 -1.2575412007030390e-01 + 19 3.1885458987952850e-02 -2.0200357660708088e-02 1.0151603957996415e-01 + 20 -5.4227575573511856e-02 -8.1200898711079758e-02 7.7999547088557969e-02 + 21 -7.1530066928876678e+01 -8.1524297274911603e+01 2.2572576369614163e+02 + 22 -1.0805897041800637e+02 -2.6209514766279671e+01 -1.6946764195266354e+02 + 23 1.7956604019880396e+02 1.0775814198354502e+02 -5.6235188691393731e+01 + 24 3.6562250504145240e+01 -2.1162539163697124e+02 1.1210369261838107e+02 + 25 -1.4845921551709685e+02 2.3842437464962465e+01 -1.2479151143681214e+02 + 26 1.1187655654998798e+02 1.8776400664585410e+02 1.2664270876894689e+01 + 27 5.1769276897943115e+01 -2.2684533981111593e+02 9.0768849190027851e+01 + 28 -1.8033407202439554e+02 7.7442136419894737e+01 -1.2199948575206730e+02 + 29 1.2858227698801358e+02 1.4941463787286654e+02 3.1222136986460132e+01 +run_vdwl: 719.4470396574953 +run_coul: -29.653190561072687 +run_stress: ! |2- + 2.1325789704593140e+03 2.1539215469678184e+03 4.3970250900325609e+03 -7.3862011690475572e+02 4.1671588718552556e+01 6.2805766449371924e+02 +run_forces: ! |2 + 1 -2.0258938181153660e+01 2.6685302378855795e+02 3.2360054172735954e+02 + 2 1.5298485031190913e+02 1.2590948226081667e+02 -1.7963975335757499e+02 + 3 -1.3353643323287460e+02 -3.7923901926033227e+02 -1.4291774890822694e+02 + 4 -7.8371262083074544e+00 2.1283292379226557e+00 -5.5902729514655007e+00 + 5 -2.5090642557205660e+00 -4.0123086278690421e+00 1.2101553460860075e+01 + 6 -8.0677766523947253e+02 9.2159348264823223e+02 1.0270260513102028e+03 + 7 5.5772827534043152e+01 -3.1116938788216396e+02 -1.5746369448431726e+03 + 8 1.3450232211517186e+02 -1.0057806663099079e+02 3.8856713734444173e+02 + 9 7.6778060855709768e+01 8.2404145437825520e+01 3.3946895186015166e+02 + 10 5.2127459557538145e+02 -5.9919234053461764e+02 -1.8126477426317228e+02 + 11 -2.3740417043436124e+00 -5.8428481849852707e+00 -9.6170505494386997e+00 + 12 1.7557252325475982e+01 1.0610854376978708e+01 -8.0313977779400414e+00 + 13 8.0496743340217787e+00 -3.1735284732734690e+00 -1.4846451288291188e-01 + 14 -3.3625160323768650e+00 6.7350506241206365e-01 -8.6353531159274475e+00 + 15 -2.1752112634679505e-01 8.5007654295399746e+00 3.0181471491148644e+00 + 16 4.3474993892613918e+02 -3.1170709642929285e+02 -1.1134870101998849e+03 + 17 -4.2474261478600022e+02 2.9625260628935746e+02 1.1301415222570972e+03 + 18 -6.1427733453667211e-03 7.2309912305671076e-02 -1.2469328586456262e-01 + 19 3.2490708287754820e-02 -1.9907013549971677e-02 1.0164789826365245e-01 + 20 -5.3969100158168110e-02 -8.0876892345253762e-02 7.6947829003897669e-02 + 21 -7.0456070347078210e+01 -7.9659576377389470e+01 2.2154428936791317e+02 + 22 -1.0635918929421609e+02 -2.5965331718874261e+01 -1.6634729563560069e+02 + 23 1.7679221910769232e+02 1.0564927745679336e+02 -5.5173971453804469e+01 + 24 3.8176328119144245e+01 -2.1004160711351972e+02 1.1252900703487416e+02 + 25 -1.4913476640669779e+02 2.3697881646697873e+01 -1.2542833689482558e+02 + 26 1.1093797785641119e+02 1.8632482150987437e+02 1.2875773942408888e+01 + 27 5.0760936957614206e+01 -2.2276035690123251e+02 8.8529337503971931e+01 + 28 -1.7686630127361011e+02 7.5939482549756050e+01 -1.1943762330290049e+02 + 29 1.2612288523470006e+02 1.4683228443336608e+02 3.0899782367019007e+01 +... From 2a6bd1aa6bab8424baf1cf40aa35469ff1b586b4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 26 Aug 2022 05:37:27 -0400 Subject: [PATCH 26/71] update test reference data for change in coulomb energy computation --- .../force-styles/tests/mol-pair-coul_cut_dielectric.yaml | 6 +++--- .../force-styles/tests/mol-pair-coul_long_dielectric.yaml | 6 +++--- .../force-styles/tests/mol-pair-coul_table_dielectric.yaml | 6 +++--- .../tests/mol-pair-lj_cut_coul_cut_dielectric.yaml | 6 +++--- .../tests/mol-pair-lj_cut_coul_debye_dielectric.yaml | 6 +++--- .../tests/mol-pair-lj_cut_coul_long_dielectric.yaml | 6 +++--- .../tests/mol-pair-lj_cut_coul_msm_dielectric.yaml | 6 +++--- .../tests/mol-pair-lj_cut_coul_table_dielectric.yaml | 6 +++--- .../tests/mol-pair-lj_long_coul_long_dielectric.yaml | 6 +++--- 9 files changed, 27 insertions(+), 27 deletions(-) diff --git a/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml index 0ddab495f0..57e65439f0 100644 --- a/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 17:21:22 2022 +date_generated: Fri Aug 26 05:35:35 2022 epsilon: 1e-13 skip_tests: single prerequisites: ! | @@ -22,7 +22,7 @@ extract: ! | cut_coul 2 natoms: 29 init_vdwl: 0 -init_coul: -3.2541441161995337 +init_coul: -1.6270720580997668 init_stress: ! |- -3.5713714207793740e-01 -2.8078935505683300e-01 -9.8914556096499673e-01 -7.2262043240913010e-02 -1.2264220430160128e-01 4.5748472823212968e-02 init_forces: ! |2 @@ -56,7 +56,7 @@ init_forces: ! |2 28 9.3967890617017130e-02 -7.7834513810279476e-02 6.4029117642704053e-02 29 -2.2480005763165722e-02 -1.0559672149328110e-01 1.2773655773676701e-03 run_vdwl: 0 -run_coul: -3.2559688676881238 +run_coul: -1.6279844338440619 run_stress: ! |- -3.5884511139918063e-01 -2.8085342226235194e-01 -9.8828590018252904e-01 -7.2896447086299665e-02 -1.2402649890512296e-01 4.4478009742746086e-02 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml index 79a1055e06..24bca48cbc 100644 --- a/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 21:54:26 2022 +date_generated: Fri Aug 26 05:35:35 2022 epsilon: 2e-13 skip_tests: single prerequisites: ! | @@ -22,7 +22,7 @@ extract: ! | cut_coul 0 natoms: 29 init_vdwl: 0 -init_coul: -29.71221971477267 +init_coul: -14.708394739954706 init_stress: ! |- -4.4682500146741150e-01 -8.6047509216713802e-01 -6.4553825218803396e-01 1.0922786061031881e-01 -7.4123098855941677e-02 1.7858417444213548e-01 init_forces: ! |2 @@ -56,7 +56,7 @@ init_forces: ! |2 28 7.9094836612276023e-02 -9.1920739351317601e-02 7.0131183449478468e-02 29 -2.8350621313942739e-02 -1.1253496829002332e-01 6.0979130852948926e-03 run_vdwl: 0 -run_coul: -29.731251273115138 +run_coul: -14.71783473652635 run_stress: ! |- -4.4852030899131468e-01 -8.6065441058496217e-01 -6.4453725069726198e-01 1.0854806534578959e-01 -7.5572045511376917e-02 1.7722268039484407e-01 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml index 9ae7e55b01..6392e1bd98 100644 --- a/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 21:54:26 2022 +date_generated: Fri Aug 26 05:35:35 2022 epsilon: 2e-13 skip_tests: single prerequisites: ! | @@ -22,7 +22,7 @@ extract: ! | cut_coul 0 natoms: 29 init_vdwl: 0 -init_coul: -29.712219961745827 +init_coul: -14.7083948637962 init_stress: ! |- -4.4682508269949711e-01 -8.6047516792273337e-01 -6.4553822845944653e-01 1.0922781028842499e-01 -7.4123017150187404e-02 1.7858412765344503e-01 init_forces: ! |2 @@ -56,7 +56,7 @@ init_forces: ! |2 28 7.9094841692925605e-02 -9.1920737966984523e-02 7.0131188951262580e-02 29 -2.8350626818352681e-02 -1.1253496430752330e-01 6.0979008985069527e-03 run_vdwl: 0 -run_coul: -29.731251615764826 +run_coul: -14.717834907673769 run_stress: ! |- -4.4852039779927910e-01 -8.6065450321623227e-01 -6.4453713992354955e-01 1.0854804314076133e-01 -7.5571991730931015e-02 1.7722268826576129e-01 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml index d86c4d767e..a7c870f715 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 17:21:22 2022 +date_generated: Fri Aug 26 05:35:35 2022 epsilon: 2e-13 skip_tests: single prerequisites: ! | @@ -24,7 +24,7 @@ extract: ! | cut_coul 2 natoms: 29 init_vdwl: 749.2372261744107 -init_coul: -4.434594305995983 +init_coul: -2.2172971529979915 init_stress: ! |2- 2.1789192047888478e+03 2.1983835289983535e+03 4.6649142105125075e+03 -7.5957971667789798e+02 2.4613875798212753e+01 6.6661752907962341e+02 init_forces: ! |2 @@ -58,7 +58,7 @@ init_forces: ! |2 28 -1.8032886976019998e+02 7.7442061025399042e+01 -1.2199865251972031e+02 29 1.2858865665314352e+02 1.4941984445229608e+02 3.1232078244627552e+01 run_vdwl: 719.4458960925226 -run_coul: -4.431315500339 +run_coul: -2.2156577501695 run_stress: ! |2- 2.1325579099546176e+03 2.1542650125586251e+03 4.3971837937097562e+03 -7.3874465321305388e+02 4.1609142199222184e+01 6.2797707893710958e+02 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml index 5a4d0c3c94..3d1171bd2f 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 17:21:22 2022 +date_generated: Fri Aug 26 05:35:35 2022 epsilon: 5e-14 skip_tests: single prerequisites: ! | @@ -24,7 +24,7 @@ extract: ! | cut_coul 2 natoms: 29 init_vdwl: 749.2372261744107 -init_coul: -0.907683098422594 +init_coul: -0.453841549211297 init_stress: ! |2- 2.1790428027393864e+03 2.1985673111225965e+03 4.6649946116134061e+03 -7.5966836897522296e+02 2.4669597896456729e+01 6.6656390314795749e+02 init_forces: ! |2 @@ -58,7 +58,7 @@ init_forces: ! |2 28 -1.8034484450981202e+02 7.7484602679937353e+01 -1.2201795083491248e+02 29 1.2856273071478316e+02 1.4944646662042760e+02 3.1210545803020260e+01 run_vdwl: 719.4454512689834 -run_coul: -0.904794229570553 +run_coul: -0.4523971147852765 run_stress: ! |2- 2.1326803818980479e+03 2.1544487279657633e+03 4.3972610198322627e+03 -7.3883316594752262e+02 4.1663294159898854e+01 6.2792366267583293e+02 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml index f9be97541f..cdff57e729 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 21:59:14 2022 +date_generated: Fri Aug 26 05:35:35 2022 epsilon: 7.5e-14 skip_tests: single prerequisites: ! | @@ -29,7 +29,7 @@ extract: ! | cut_coul 0 natoms: 29 init_vdwl: 749.2383389865666 -init_coul: -29.71221971477267 +init_coul: -14.708394739954706 init_stress: ! |2- 2.1789400433718470e+03 2.1980397146355749e+03 4.6647550140640496e+03 -7.5945564545716627e+02 2.4676533122149131e+01 6.6669814022299795e+02 init_forces: ! |2 @@ -63,7 +63,7 @@ init_forces: ! |2 28 -1.8033407202947618e+02 7.7442136418510415e+01 -1.2199948575756908e+02 29 1.2858227699351801e+02 1.4941463786888403e+02 3.1222136998646921e+01 run_vdwl: 719.4470396574956 -run_coul: -29.65319009326001 +run_coul: -14.67912401921343 run_stress: ! |2- 2.1325789705936331e+03 2.1539215471342845e+03 4.3970250900481042e+03 -7.3862011690601412e+02 4.1671588676557640e+01 6.2805766457360596e+02 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml index 7be0a2bb02..05286d5c3e 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 17:21:23 2022 +date_generated: Fri Aug 26 05:35:35 2022 epsilon: 7.5e-14 skip_tests: gpu single prerequisites: ! | @@ -30,7 +30,7 @@ extract: ! | cut_coul 0 natoms: 29 init_vdwl: 749.2346094132243 -init_coul: -29.70925961533066 +init_coul: -14.706914690233697 init_stress: ! |2- 2.1789612031842807e+03 2.1981152381312972e+03 4.6646680277585247e+03 -7.5946779142985656e+02 2.4645422189075937e+01 6.6671392029405706e+02 init_forces: ! |2 @@ -64,7 +64,7 @@ init_forces: ! |2 28 -1.8033164344153488e+02 7.7445219361580357e+01 -1.2200009551333871e+02 29 1.2858166873380662e+02 1.4941176346490306e+02 3.1224961137337743e+01 run_vdwl: 719.4432950773695 -run_coul: -29.65032529047218 +run_coul: -14.677691617615784 run_stress: ! |2- 2.1325998460373276e+03 2.1539968508015713e+03 4.3969380677052832e+03 -7.3863226882661615e+02 4.1640490950223843e+01 6.2807365617309108e+02 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml index 16a6182668..47c0ea3e82 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 22:23:19 2022 +date_generated: Fri Aug 26 05:35:35 2022 epsilon: 7.5e-14 skip_tests: single prerequisites: ! | @@ -29,7 +29,7 @@ extract: ! | cut_coul 0 natoms: 29 init_vdwl: 749.2383389865666 -init_coul: -29.712219961745827 +init_coul: -14.7083948637962 init_stress: ! |2- 2.1789400432906150e+03 2.1980397145598190e+03 4.6647550140877775e+03 -7.5945564550748713e+02 2.4676533203855477e+01 6.6669814017620854e+02 init_forces: ! |2 @@ -63,7 +63,7 @@ init_forces: ! |2 28 -1.8033407202439554e+02 7.7442136419894737e+01 -1.2199948575206730e+02 29 1.2858227698801358e+02 1.4941463787286654e+02 3.1222136986460132e+01 run_vdwl: 719.4470396574953 -run_coul: -29.653190561072687 +run_coul: -14.679124253243254 run_stress: ! |2- 2.1325789704593140e+03 2.1539215469678184e+03 4.3970250900325609e+03 -7.3862011690475572e+02 4.1671588718552556e+01 6.2805766449371924e+02 run_forces: ! |2 diff --git a/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml index 92cddfbcfc..4d6d897205 100644 --- a/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 19 17:21:23 2022 +date_generated: Fri Aug 26 05:35:36 2022 epsilon: 2.5e-09 skip_tests: single prerequisites: ! | @@ -32,7 +32,7 @@ extract: ! | cut_coul 0 natoms: 29 init_vdwl: 749.2372263849394 -init_coul: -25.824374943909504 +init_coul: -12.764472354523122 init_stress: ! |2- 2.1789896124191414e+03 2.1981530585237952e+03 4.6647324596388034e+03 -7.5948722849527769e+02 2.4637932651155779e+01 6.6668980660846535e+02 init_forces: ! |2 @@ -66,7 +66,7 @@ init_forces: ! |2 28 -1.8033786288346673e+02 7.7460473243539269e+01 -1.2200797020049274e+02 29 1.2857721190478520e+02 1.4942614571460496e+02 3.1218045251445680e+01 run_vdwl: 719.4456731444792 -run_coul: -25.76570293224262 +run_coul: -12.735380452239427 run_stress: ! |2- 2.1326277434189610e+03 2.1540343134567347e+03 4.3970009687048478e+03 -7.3865219002148149e+02 4.1632846446227049e+01 6.2804905206522301e+02 run_forces: ! |2 From 0e5c758fb8e759a35c563e88bfd713773ac1e52f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Aug 2022 05:05:28 -0400 Subject: [PATCH 27/71] fixes for OPENMP versions of dielectric pair styles --- .../pair_lj_cut_coul_cut_dielectric.cpp | 3 ++- .../pair_lj_cut_coul_cut_dielectric_omp.cpp | 21 +++++-------------- .../pair_lj_cut_coul_debye_dielectric_omp.cpp | 17 +++------------ .../pair_lj_cut_coul_long_dielectric_omp.cpp | 4 ++-- 4 files changed, 12 insertions(+), 33 deletions(-) diff --git a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp index ea9013d15e..427785d929 100644 --- a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp +++ b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp @@ -93,15 +93,16 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag) for (ii = 0; ii < inum; ii++) { i = ilist[ii]; qtmp = q[i]; + etmp = eps[i]; xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; - etmp = eps[i]; itype = type[i]; jlist = firstneigh[i]; jnum = numneigh[i]; // self term Eq. (55) for I_{ii} and Eq. (52) and in Barros et al + double curvature_threshold = sqrt(area[i]); if (curvature[i] < curvature_threshold) { double sf = curvature[i] / (4.0 * MY_PIS * curvature_threshold) * area[i] * q[i]; diff --git a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp index a2bc25f4af..edfe32d762 100644 --- a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp @@ -99,7 +99,7 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th { int i, j, ii, jj, jnum, itype, jtype; double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul; - double fpair_i, fpair_j; + double fpair_i; double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj; double efield_i, epot_i; int *ilist, *jlist, *numneigh, **firstneigh; @@ -167,9 +167,10 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th if (rsq < cutsq[itype][jtype]) { r2inv = 1.0 / rsq; + const double rinv = sqrt(r2inv); if (rsq < cut_coulsq[itype][jtype] && rsq > EPSILON) { - efield_i = qqrd2e * q[j] * sqrt(r2inv); + efield_i = qqrd2e * q[j] * rinv; forcecoul = qtmp * efield_i; epot_i = efield_i; } else @@ -182,7 +183,6 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th forcelj = 0.0; fpair_i = (factor_coul * etmp * forcecoul + factor_lj * forcelj) * r2inv; - fxtmp += delx * fpair_i; fytmp += dely * fpair_i; fztmp += delz * fpair_i; @@ -193,29 +193,18 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th eztmp += delz * efield_i; epot[i] += epot_i; - if (NEWTON_PAIR || j >= nlocal) { - fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv; - f[j].x -= delx * fpair_j; - f[j].y -= dely * fpair_j; - f[j].z -= delz * fpair_j; - } - if (EFLAG) { if (rsq < cut_coulsq[itype][jtype]) { - ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * sqrt(r2inv); + ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) * rinv; } else ecoul = 0.0; - ecoul *= 0.5; if (rsq < cut_ljsq[itype][jtype]) { evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; evdwl *= factor_lj; } else evdwl = 0.0; } - - if (EVFLAG) - ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, ecoul, fpair_i, delx, dely, delz, - thr); + if (EVFLAG) ev_tally_full_thr(this, i, evdwl, ecoul, fpair_i, delx, dely, delz, thr); } } f[i].x += fxtmp; diff --git a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp index 032a2b4c3c..4765879365 100644 --- a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp @@ -99,7 +99,7 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const { int i, j, ii, jj, jnum, itype, jtype; double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul; - double fpair_i, fpair_j; + double fpair_i; double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i; double r, rinv, screening; int *ilist, *jlist, *numneigh, **firstneigh; @@ -185,7 +185,6 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const forcelj = 0.0; fpair_i = (factor_coul * etmp * forcecoul + factor_lj * forcelj) * r2inv; - fxtmp += delx * fpair_i; fytmp += dely * fpair_i; fztmp += delz * fpair_i; @@ -196,19 +195,11 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const eztmp += delz * efield_i; epot[i] += epot_i; - if (NEWTON_PAIR || j >= nlocal) { - fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv; - f[j].x -= delx * fpair_j; - f[j].y -= dely * fpair_j; - f[j].z -= delz * fpair_j; - } - if (EFLAG) { if (rsq < cut_coulsq[itype][jtype]) { - ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * rinv * screening; + ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) * rinv * screening; } else ecoul = 0.0; - ecoul *= 0.5; if (rsq < cut_ljsq[itype][jtype]) { evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype]; evdwl *= factor_lj; @@ -216,9 +207,7 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const evdwl = 0.0; } - if (EVFLAG) - ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, ecoul, fpair_i, delx, dely, delz, - thr); + if (EVFLAG) ev_tally_full_thr(this, i, evdwl, ecoul, fpair_i, delx, dely, delz, thr); } } f[i].x += fxtmp; diff --git a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp index b85bdb0c3e..18a2a1a2e3 100644 --- a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp @@ -229,10 +229,10 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t if (EFLAG) { if (rsq < cut_coulsq) { if (!ncoultablebits || rsq <= tabinnersq) - ecoul = prefactor * (etmp + eps[j]) * erfc; + ecoul = prefactor * 0.5 * (etmp + eps[j]) * erfc; else { table = etable[itable] + fraction * detable[itable]; - ecoul = qtmp * q[j] * (etmp + eps[j]) * table; + ecoul = qtmp * q[j] * 0.5 * (etmp + eps[j]) * table; } if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor; } else From e3c0b04c39763ff7e33348766684b39edc1d695b Mon Sep 17 00:00:00 2001 From: Karl Hammond Date: Tue, 30 Aug 2022 00:09:18 -0500 Subject: [PATCH 28/71] Doc tweaks to make it easier to parse for a non-human --- doc/src/fix_adapt.rst | 20 ++++++++++---------- doc/src/fix_ave_atom.rst | 4 ++-- doc/src/fix_ave_chunk.rst | 2 +- 3 files changed, 13 insertions(+), 13 deletions(-) diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 625a5b01d0..6007cea2d4 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -36,7 +36,7 @@ Syntax *kspace* arg = v_name v_name = variable with name that calculates scale factor on K-space terms *atom* args = atomparam v_name - atomparam = parameter to adapt over time + atomparam = *charge* or *diameter* or *diameter/disc* = parameter to adapt over time v_name = variable with name that calculates value of atomparam * zero or more keyword/value pairs may be appended @@ -44,15 +44,15 @@ Syntax .. parsed-literal:: - *scale* value = *no* or *yes* - *no* = the variable value is the new setting - *yes* = the variable value multiplies the original setting - *reset* value = *no* or *yes* - *no* = values will remain altered at the end of a run - *yes* = reset altered values to their original values at the end of a run - *mass* value = *no* or *yes* - *no* = mass is not altered by changes in diameter - *yes* = mass is altered by changes in diameter + *scale* value = *no* or *yes* + *no* = the variable value is the new setting + *yes* = the variable value multiplies the original setting + *reset* value = *no* or *yes* + *no* = values will remain altered at the end of a run + *yes* = reset altered values to their original values at the end of a run + *mass* value = *no* or *yes* + *no* = mass is not altered by changes in diameter + *yes* = mass is altered by changes in diameter Examples """""""" diff --git a/doc/src/fix_ave_atom.rst b/doc/src/fix_ave_atom.rst index 7719dfa7e1..63952a291f 100644 --- a/doc/src/fix_ave_atom.rst +++ b/doc/src/fix_ave_atom.rst @@ -15,8 +15,8 @@ Syntax * Nevery = use input values every this many timesteps * Nrepeat = # of times to use input values for calculating averages * Nfreq = calculate averages every this many timesteps - one or more input values can be listed -* value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[i], f_ID, f_ID[i], v_name +* one or more input values can be listed +* value = *x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, c_ID, c_ID[i], f_ID, f_ID[i], v_name .. parsed-literal:: diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst index 8165083a83..bd25ea6649 100644 --- a/doc/src/fix_ave_chunk.rst +++ b/doc/src/fix_ave_chunk.rst @@ -17,7 +17,7 @@ Syntax * Nfreq = calculate averages every this many timesteps * chunkID = ID of :doc:`compute chunk/atom ` command * one or more input values can be listed -* value = vx, vy, vz, fx, fy, fz, density/mass, density/number, mass, temp, c_ID, c_ID[I], f_ID, f_ID[I], v_name +* value = *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, *density/mass*, *density/number*, *mass*, *temp*, c_ID, c_ID[I], f_ID, f_ID[I], v_name .. parsed-literal:: From 70ad53f125c395a888b3ab45cc078088a9074375 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 30 Aug 2022 09:56:22 -0600 Subject: [PATCH 29/71] newest version of MDI --- lib/mdi/Install.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py index cf0fda88f5..902fa261e2 100644 --- a/lib/mdi/Install.py +++ b/lib/mdi/Install.py @@ -32,7 +32,7 @@ make lib-mdi args="-m mpi" # build MDI lib with same settings as in the mpi Make # settings -version = "1.4.4" +version = "1.4.7" 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. From 8a06ba415b870f17a2dd2ed79645b50bb356a610 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 30 Aug 2022 15:33:53 -0600 Subject: [PATCH 30/71] update MDI version for CMake --- cmake/Modules/Packages/MDI.cmake | 7 ++-- examples/QM/QE/README | 62 -------------------------------- examples/QM/README | 8 ++--- 3 files changed, 9 insertions(+), 68 deletions(-) delete mode 100644 examples/QM/QE/README diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake index d873c8f6d1..70e2ed78c2 100644 --- a/cmake/Modules/Packages/MDI.cmake +++ b/cmake/Modules/Packages/MDI.cmake @@ -6,10 +6,13 @@ else() endif() option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an already installed one" ${DOWNLOAD_MDI_DEFAULT}) + + + if(DOWNLOAD_MDI) message(STATUS "MDI download requested - we will build our own") - set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.1.tar.gz" CACHE STRING "URL for MDI tarball") - set(MDI_MD5 "f9505fccd4c79301a619f6452dad4ad9" CACHE STRING "MD5 checksum for MDI tarball") + set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.7.tar.gz" CACHE STRING "URL for MDI tarball") + set(MDI_MD5 "eaafc1714816e99fabf2d5cf78dfeabf" CACHE STRING "MD5 checksum for MDI tarball") mark_as_advanced(MDI_URL) mark_as_advanced(MDI_MD5) enable_language(C) diff --git a/examples/QM/QE/README b/examples/QM/QE/README deleted file mode 100644 index 5e9518bdd1..0000000000 --- a/examples/QM/QE/README +++ /dev/null @@ -1,62 +0,0 @@ - - ------------------- -Building 3 codes needed to run these examples - -(1) Download and build MDI - -% git clone git@github.com:MolSSI-MDI/MDI_Library.git mdi -% cd mdi -% mkdir build; cd build -% cmake .. # includes support for all langauges (incl Fortran, Python) -% make - -(2) Download and build QE with MDI support - -% git clone --branch mdi_plugin https://github.com/MolSSI-MDI/q-e.git git -% cd qespresso -% ./configure --enable-parallel --enable-openmp --enable-shared FFLAGS="-fPIC" FCFLAGS="-fPIC" CFLAGS="-fPIC" foxflags="-fPIC" try_foxflags="-fPIC" -% make -j 4 mdi - - -(3) Build LAMMPS with its MDI package - also with the MOLECULE package for these example scripts - NOTE: what about its LATTE package for fix latte command ? - -Build with regular make: -% cd lammps/lib/mdi -% python Install.py -m mpi -% cd lammps/src -% make yes-mdi yes-molecule -% make mpi # creates lmp_mpi - -Build with CMake: -% cd lammps -% mkdir build; cd build -% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake -% make # creates lmp - -(4) Copy LAMMPS and LATTE executables into this dir - -Copy the LAMMPS executable into this dir as lmp_mpi. -Copy the LATTE executable LATTE_DOUBLE into this dir. -The run commands below assume you have done this. - -(5) Insure LD_LIBRARY_PATH includes the dir where MDI was built in (1) -with its libmdi.so file, e.g. mdi/build/MDI_Library. This is needed -so when LATTE_DOUBLE runs as an executable it will able to find -libmdi.so. - - - - - -for INQ - -% git clone --branch mdi --recurse-submodules https://gitlab.com/taylor-a-barnes/inq.git git -% cd inq -% mkdir -p build -% cd build -% ../configure --prefix=/install -% make -j 4 -% make install diff --git a/examples/QM/README b/examples/QM/README index 7fa24093ab..5966097c46 100644 --- a/examples/QM/README +++ b/examples/QM/README @@ -5,14 +5,14 @@ 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 July 2022): - -DFT-FE = real-space DFT code from U Michigan - https://github.com/dftfeDevelopers/dftfe +To be added later (as of Aug 2022): Quantum Espresso (QE) = DFT code for materials modeling https://www.quantum-espresso.org/ +DFT-FE = real-space DFT code from U Michigan + https://github.com/dftfeDevelopers/dftfe + NWChem = computational chemistry code from PNNL focus here is on DFT portion of NWChem https://www.nwchem-sw.org From fa6a5068e720ea518c229f85dcbe72b061c91c22 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 31 Aug 2022 16:55:28 -0600 Subject: [PATCH 31/71] edit README for now --- examples/QM/LATTE/README | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/examples/QM/LATTE/README b/examples/QM/LATTE/README index 7c90d581b5..00a66fbc7a 100644 --- a/examples/QM/LATTE/README +++ b/examples/QM/LATTE/README @@ -142,5 +142,14 @@ lmp_mpi -mdi \ "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \ -in in.series.mdi.plugin -log log.series.mdi.plugin.1 + + +valgrind --trace-children=yes --track-origins=yes --keep-debuginfo=yes \ +lmp_mpi -mdi \ + "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \ + -in in.series.mdi.plugin -log log.series.mdi.plugin.1 + + + NOTE: The -plugin_path needs to point to where LATTE was built in step (2). From c03ef56965d7a91c7cf4867bd9bc98979fd5695d Mon Sep 17 00:00:00 2001 From: Karl Hammond Date: Thu, 1 Sep 2022 01:01:46 -0500 Subject: [PATCH 32/71] Math replacements and cosmetic edits to documentation --- doc/src/accel_styles.rst | 2 +- doc/src/dump.rst | 34 +++--- doc/src/dump_adios.rst | 13 ++- doc/src/dump_cfg_uef.rst | 10 +- doc/src/dump_image.rst | 105 +++++++++---------- doc/src/dump_vtk.rst | 13 +-- doc/src/fix_accelerate_cos.rst | 31 +++--- doc/src/fix_acks2_reaxff.rst | 13 +-- doc/src/fix_adapt.rst | 139 ++++++++++++------------- doc/src/fix_adapt_fep.rst | 67 ++++++------ doc/src/fix_addforce.rst | 62 +++++------ doc/src/fix_addtorque.rst | 21 ++-- doc/src/fix_amoeba_bitorsion.rst | 10 +- doc/src/fix_amoeba_pitorsion.rst | 38 +++---- doc/src/fix_append_atoms.rst | 17 +-- doc/utils/sphinx-config/LAMMPSLexer.py | 6 +- 16 files changed, 298 insertions(+), 283 deletions(-) diff --git a/doc/src/accel_styles.rst b/doc/src/accel_styles.rst index 228953335c..11c127794f 100644 --- a/doc/src/accel_styles.rst +++ b/doc/src/accel_styles.rst @@ -6,7 +6,7 @@ page. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues. These accelerated styles are part of the GPU, INTEL, KOKKOS, -OPENMP and OPT packages, respectively. They are only enabled if +OPENMP, and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the :doc:`Build package ` page for more info. You can specify the accelerated styles explicitly in your input script diff --git a/doc/src/dump.rst b/doc/src/dump.rst index bd57ef0353..ebf962bc0a 100644 --- a/doc/src/dump.rst +++ b/doc/src/dump.rst @@ -55,13 +55,13 @@ dump command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dump ID group-ID style N file args * ID = user-assigned name for the dump * group-ID = ID of the group of atoms to be dumped -* style = *atom* or *atom/gz* or *atom/zstd* or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml* +* style = *atom* or *atom/adios* or *atom/gz* or *atom/zstd* or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *custom/adios* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml* * N = dump every this many timesteps * file = name of file to write dump info to * args = list of arguments for a particular style @@ -69,10 +69,10 @@ Syntax .. parsed-literal:: *atom* args = none + *atom/adios* args = none, discussed on :doc:`dump atom/adios ` page *atom/gz* args = none *atom/zstd* args = none *atom/mpiio* args = none - *atom/adios* args = none, discussed on :doc:`dump atom/adios ` page *cfg* args = same as *custom* args, see below *cfg/gz* args = same as *custom* args, see below *cfg/zstd* args = same as *custom* args, see below @@ -223,7 +223,7 @@ page for details. The *atom/gz*, *cfg/gz*, *custom/gz*, *local/gz*, and *xyz/gz* styles are identical in command syntax to the corresponding styles without -"gz", however, they generate compressed files using the zlib +"gz," however, they generate compressed files using the zlib library. Thus the filename suffix ".gz" is mandatory. This is an alternative approach to writing compressed files via a pipe, as done by the regular dump styles, which may be required on clusters where @@ -287,13 +287,13 @@ where xlo,xhi are the maximum extents of the simulation box in the :math:`x`-dimension, and similarly for :math:`y` and :math:`z`. The "xx yy zz" terms are six characters that encode the style of boundary for each of the six simulation box boundaries (xlo,xhi; ylo,yhi; and zlo,zhi). Each of -the six characters is either p (periodic), f (fixed), s (shrink wrap), -or m (shrink wrapped with a minimum value). See the +the six characters is one of *p* (periodic), *f* (fixed), *s* (shrink wrap), +or *m* (shrink wrapped with a minimum value). See the :doc:`boundary ` command for details. For triclinic simulation boxes (non-orthogonal), an orthogonal bounding box which encloses the triclinic simulation box is output, -along with the 3 tilt factors (*xy*, *xz*, *yz*) of the triclinic box, +along with the three tilt factors (*xy*, *xz*, *yz*) of the triclinic box, formatted as follows: .. parsed-literal:: @@ -332,8 +332,8 @@ added for each atom via dump_modify. Style *custom* allows you to specify a list of atom attributes to be written to the dump file for each atom. Possible attributes are listed above and will appear in the order specified. You cannot -specify a quantity that is not defined for a particular simulation - -such as *q* for atom style *bond*, since that atom style does not +specify a quantity that is not defined for a particular simulation---such as +*q* for atom style *bond*, since that atom style does not assign charges. Dumps occur at the very end of a timestep, so atom attributes will include effects due to fixes that are applied during the timestep. An explanation of the possible dump custom attributes @@ -566,7 +566,7 @@ files. You can use the ".bin" or ".lammpsbin" suffix described below in an MPI-IO dump file; again this file will be written in parallel and have the same binary format as if it were written without MPI-IO. -If the filename ends with ".bin" or ".lammpsbin", the dump file (or files, if +If the filename ends with ".bin" or ".lammpsbin," the dump file (or files, if "\*" or "%" is also used) is written in binary format. A binary dump file will be about the same size as a text version, but will typically write out much faster. Of course, when post-processing, you will need @@ -575,7 +575,7 @@ write your own code to read the binary file. The format of the binary file can be understood by looking at the :file:`tools/binary2txt.cpp` file. This option is only available for the *atom* and *custom* styles. -If the filename ends with ".gz", the dump file (or files, if "\*" or "%" +If the filename ends with ".gz," the dump file (or files, if "\*" or "%" is also used) is written in gzipped format. A gzipped dump file will be about :math:`3\times` smaller than the text version, but will also take longer to write. This option is not available for the *dcd* and *xtc* styles. @@ -683,10 +683,10 @@ of atom velocity and force and atomic charge. There are several options for outputting atom coordinates. The *x*, *y*, and *z* attributes write atom coordinates "unscaled," in the appropriate distance :doc:`units ` (:math:`\mathrm{\mathring A}`, -:math:`\sigma`, etc.). Use *xs*, *ys*, *zs* if you want the coordinates -"scaled" to the box size, so that each value is 0.0 to 1.0. If the simulation +:math:`\sigma`, etc.). Use *xs*, *ys*, and *zs* if you want the coordinates +"scaled" to the box size so that each value is 0.0 to 1.0. If the simulation box is triclinic (tilted), then all atom coords will still be between 0.0 and -1.0. The actual unscaled :math:`(x,y,z)` coordinate is +1.0. The actual unscaled :math:`(x,y,z)` coordinate is :math:`x_s a + y_s b + z_s c`, where :math:`(a,b,c)` are the non-orthogonal vectors of the simulation box edges, as discussed on the :doc:`Howto triclinic ` page. @@ -727,7 +727,7 @@ The *angmomx*, *angmomy*, and *angmomz* attributes are specific to finite-size aspherical particles that have an angular momentum. Only the *ellipsoid* atom style defines this quantity. -The *tqx*, *tqy*, *tqz* attributes are for finite-size particles that +The *tqx*, *tqy*, and *tqz* attributes are for finite-size particles that can sustain a rotational torque due to interactions with other particles. @@ -766,8 +766,8 @@ If *f_ID* is used as a attribute, then the per-atom vector calculated by the fix is printed. If *f_ID[i]* is used, then :math:`i` must be in the range from 1 to :math:`M`, which will print the :math:`i`\ th column of the per-atom array with :math:`M` columns calculated by the fix. See the -discussion above for how :math:`i` can be specified with a wildcard asterisk to -effectively specify multiple values. +discussion above for how :math:`i` can be specified with a wildcard asterisk +to effectively specify multiple values. The *v_name* attribute allows per-atom vectors calculated by a :doc:`variable ` to be output. The name in the attribute diff --git a/doc/src/dump_adios.rst b/doc/src/dump_adios.rst index 750d697e2c..74ade3670d 100644 --- a/doc/src/dump_adios.rst +++ b/doc/src/dump_adios.rst @@ -10,10 +10,9 @@ dump custom/adios command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dump ID group-ID atom/adios N file.bp - dump ID group-ID custom/adios N file.bp args * ID = user-assigned name for the dump @@ -21,7 +20,7 @@ Syntax * adios = style of dump command (other styles *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump ` doc page) * N = dump every this many timesteps * file.bp = name of file/stream to write to -* args = same options as in :doc:`\ *dump custom*\ ` command +* args = same options as in :doc:`dump custom ` command Examples """""""" @@ -35,10 +34,10 @@ Examples Description """"""""""" -Dump a snapshot of atom coordinates every N timesteps in the `ADIOS -`_ based "BP" file format, or using different I/O solutions in +Dump a snapshot of atom coordinates every :math:`N` timesteps in the `ADIOS +`_-based "BP" file format, or using different I/O solutions in ADIOS, to a stream that can be read on-line by another program. -ADIOS-BP files are binary, portable and self-describing. +ADIOS-BP files are binary, portable, and self-describing. .. _adios: https://github.com/ornladios/ADIOS2 @@ -67,7 +66,7 @@ create a new file at each individual dump. Restrictions """""""""""" -The number of atoms per snapshot CAN change with the adios style. +The number of atoms per snapshot **can** change with the adios style. When using the ADIOS tool 'bpls' to list the content of a .bp file, bpls will print *__* for the size of the output table indicating that its size is changing every step. diff --git a/doc/src/dump_cfg_uef.rst b/doc/src/dump_cfg_uef.rst index 7e95d8f30d..2d4424ef38 100644 --- a/doc/src/dump_cfg_uef.rst +++ b/doc/src/dump_cfg_uef.rst @@ -6,7 +6,7 @@ dump cfg/uef command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dump ID group-ID cfg/uef N file mass type xs ys zs args @@ -32,9 +32,8 @@ Description This command is used to dump atomic coordinates in the reference frame of the applied flow field when -:doc:`fix nvt/uef ` or -:doc:`fix npt/uef ` or is used. Only the atomic -coordinates and frame-invariant scalar quantities +:doc:`fix nvt/uef ` or :doc:`fix npt/uef ` is used. +Only the atomic coordinates and frame-invariant scalar quantities will be in the flow frame. If velocities are selected as output, for example, they will not be in the same reference frame as the atomic positions. @@ -43,7 +42,8 @@ Restrictions """""""""""" This fix is part of the UEF package. It is only enabled if LAMMPS -was built with that package. See the :doc:`Build package ` page for more info. +was built with that package. See the :doc:`Build package ` +page for more info. This command can only be used when :doc:`fix nvt/uef ` or :doc:`fix npt/uef ` is active. diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst index a243b0b839..4c5d3b6c92 100644 --- a/doc/src/dump_image.rst +++ b/doc/src/dump_image.rst @@ -12,7 +12,7 @@ dump movie command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dump ID group-ID style N file color diameter keyword value ... @@ -28,7 +28,7 @@ Syntax .. parsed-literal:: - *atom* = yes/no = do or do not draw atoms + *atom* = *yes* or *no* = do or do not draw atoms *adiam* size = numeric value for atom diameter (distance units) *bond* values = color width = color and width of bonds color = *atom* or *type* or *none* @@ -68,21 +68,20 @@ Syntax *box* values = yes/no diam = draw outline of simulation box yes/no = do or do not draw simulation box lines diam = diameter of box lines as fraction of shortest box length - *axes* values = yes/no length diam = draw xyz axes - yes/no = do or do not draw xyz axes lines next to simulation box + *axes* values = axes length diam = draw xyz axes + axes = *yes* or *no = do or do not draw xyz axes lines next to simulation box length = length of axes lines as fraction of respective box lengths diam = diameter of axes lines as fraction of shortest box length - *subbox* values = yes/no diam = draw outline of processor sub-domains - yes/no = do or do not draw sub-domain lines + *subbox* values = lines diam = draw outline of processor sub-domains + lines = *yes* or *no* = do or do not draw sub-domain lines diam = diameter of sub-domain lines as fraction of shortest box length *shiny* value = sfactor = shinyness of spheres and cylinders sfactor = shinyness of spheres and cylinders from 0.0 to 1.0 - *ssao* value = yes/no seed dfactor = SSAO depth shading - yes/no = turn depth shading on/off + *ssao* value = shading seed dfactor = SSAO depth shading + shading = *yes* or *no* = turn depth shading on/off seed = random # seed (positive integer) dfactor = strength of shading from 0.0 to 1.0 - .. _dump_modify_image: dump_modify options for dump image/movie @@ -162,7 +161,7 @@ Examples Description """"""""""" -Dump a high-quality rendered image of the atom configuration every N +Dump a high-quality rendered image of the atom configuration every :math:`N` timesteps and save the images either as a sequence of JPEG or PNG or PPM files, or as a single movie file. The options for this command as well as the :doc:`dump_modify ` command control what is @@ -179,7 +178,7 @@ has been run, using the :doc:`rerun ` command to read snapshots from an existing dump file, and using these dump commands in the rerun script to generate the images/movie. -Here are two sample images, rendered as 1024x1024 JPEG files. +Here are two sample images, rendered as :math:`1024\times 1024` JPEG files. .. |dump1| image:: img/dump1.jpg :width: 48% @@ -197,8 +196,8 @@ Only atoms in the specified group are rendered in the image. The alter what atoms are included in the image. The filename suffix determines whether a JPEG, PNG, or PPM file is created with the *image* dump style. If the suffix is ".jpg" or -".jpeg", then a `JPEG format `_ file is created, if the -suffix is ".png", then a `PNG format `_ is created, else +".jpeg," then a `JPEG format `_ file is created, if the +suffix is ".png," then a `PNG format `_ is created, else a `PPM (aka NETPBM) format `_ file is created. The JPEG and PNG files are binary; PPM has a text mode header followed by binary data. JPEG images have lossy compression, PNG has lossless @@ -232,22 +231,22 @@ details. ---------- -Dumps are performed on timesteps that are a multiple of N (including +Dumps are performed on timesteps that are a multiple of :math:`N` (including timestep 0) and on the last timestep of a minimization if the minimization converges. Note that this means a dump will not be performed on the initial timestep after the dump command is invoked, -if the current timestep is not a multiple of N. This behavior can be +if the current timestep is not a multiple of :math:`N`. This behavior can be changed via the :doc:`dump_modify first ` command, which can be useful if the dump command is invoked after a minimization -ended on an arbitrary timestep. N can be changed between runs by +ended on an arbitrary timestep. :math:`N` can be changed between runs by using the :doc:`dump_modify every ` command. -Dump *image* filenames must contain a wildcard character "\*", so that +Dump *image* filenames must contain a wildcard character "\*" so that one image file per snapshot is written. The "\*" character is replaced with the timestep value. For example, tmp.dump.\*.jpg becomes tmp.dump.0.jpg, tmp.dump.10000.jpg, tmp.dump.20000.jpg, etc. Note that the :doc:`dump_modify pad ` command can be used to -insure all timestep numbers are the same length (e.g. 00010), which +insure all timestep numbers are the same length (e.g., 00010), which can make it easier to convert a series of images into a movie in the correct ordering. @@ -262,7 +261,7 @@ atoms rendered in the image. They can be any atom attribute defined for the :doc:`dump custom ` command, including *type* and *element*\ . This includes per-atom quantities calculated by a :doc:`compute `, :doc:`fix `, or :doc:`variable `, -which are prefixed by "c\_", "f\_", or "v\_" respectively. Note that the +which are prefixed by "c\_," "f\_," or "v\_," respectively. Note that the *diameter* setting can be overridden with a numeric value applied to all atoms by the optional *adiam* keyword. @@ -277,7 +276,7 @@ to colors is as follows: * type 5 = aqua * type 6 = cyan -and repeats itself for types > 6. This mapping can be changed by the +and repeats itself for types :math:`> 6`. This mapping can be changed by the "dump_modify acolor" command, as described below. If *type* is specified for the *diameter* setting then the diameter of @@ -298,18 +297,18 @@ and sizes used by the `AtomEye `_ visualization package. If other atom attributes are used for the *color* or *diameter* settings, they are interpreted in the following way. -If "vx", for example, is used as the *color* setting, then the color +If "vx," for example, is used as the *color* setting, then the color of the atom will depend on the x-component of its velocity. The association of a per-atom value with a specific color is determined by -a "color map", which can be specified via the dump_modify command, as +a "color map," which can be specified via the dump_modify command, as described below. The basic idea is that the atom-attribute will be within a range of values, and every value within the range is mapped to a specific color. Depending on how the color map is defined, that mapping can take place via interpolation so that a value of -3.2 is -halfway between "red" and "blue", or discretely so that the value of +halfway between "red" and "blue," or discretely so that the value of -3.2 is "orange". -If "vx", for example, is used as the *diameter* setting, then the atom +If "vx," for example, is used as the *diameter* setting, then the atom will be rendered using the x-component of its velocity as the diameter. If the per-atom value <= 0.0, them the atom will not be drawn. Note that finite-size spherical particles, as defined by @@ -773,10 +772,11 @@ the number 5.0 would be used. But for a fractional map, the number The *delta* setting must be specified for all styles, but is only used for the sequential style; otherwise the value is ignored. It specifies the bin size to use within the range for assigning -consecutive colors to. For example, if the range is from -10.0 to -10.0 and a *delta* of 1.0 is used, then 20 colors will be assigned to -the range. The first will be from -10.0 <= color1 < -9.0, then second -from -9.0 <= color2 < -8.0, etc. +consecutive colors to. For example, if the range is from :math:`-10.0` to +:math:`10.0` and a *delta* of :math:`1.0` is used, then 20 colors will be +assigned to the range. The first will be from +:math:`-10.0 \le \text{color1} < -9.0`, then second from +:math:`-9.0 \le color2 < -8.0`, etc. The *N* setting is how many entries follow. The format of the entries depends on whether the color map style is continuous, discrete or @@ -793,13 +793,13 @@ as absolute numbers or as fractions (0.0 to 1.0) of the range, depending on the "a" or "f" in the style setting for the color map. Here is how the entries are used to determine the color of an -individual atom, given the value X of its atom attribute. X will fall -between 2 of the entry values. The color of the atom is linearly -interpolated (in each of the RGB values) between the 2 colors -associated with those entries. For example, if X = -5.0 and the 2 -surrounding entries are "red" at -10.0 and "blue" at 0.0, then the -atom's color will be halfway between "red" and "blue", which happens -to be "purple". +individual atom, given the value :math:`X` of its atom attribute. +:math:`X` will fall between 2 of the entry values. The color of the atom is +linearly interpolated (in each of the RGB values) between the 2 colors +associated with those entries. For example, if :math:`X = -5.0` and the two +surrounding entries are "red" at :math:`-10.0` and "blue" at :math:`0.0`, +then the atom's color will be halfway between "red" and "blue," which happens +to be "purple." For discrete color maps, each entry has a *lo* and *hi* value and a *color*\ . The *lo* and *hi* settings are either numbers within the @@ -864,20 +864,20 @@ The *bcolor* keyword can be used with the dump image command, with its *bond* keyword, when its color setting is *type*, to set the color that bonds of each type will be drawn in the image. -The specified *type* should be an integer from 1 to Nbondtypes = the -number of bond types. A wildcard asterisk can be used in place of or +The specified *type* should be an integer from 1 to :math:`N`, where :math:`N` +is the number of bond types. A wildcard asterisk can be used in place of or in conjunction with the *type* argument to specify a range of bond -types. This takes the form "\*" or "\*n" or "n\*" or "m\*n". If N = -the number of bond types, then an asterisk with no numeric values -means all types from 1 to N. A leading asterisk means all types from -1 to n (inclusive). A trailing asterisk means all types from n to N +types. This takes the form "\*" or "\*n" or "m\*" or "m\*n." If :math:`N` +is the number of bond types, then an asterisk with no numerical values +means all types from 1 to :math:`N`. A leading asterisk means all types from +1 to n (inclusive). A trailing asterisk means all types from m to :math:`N` (inclusive). A middle asterisk means all types from m to n (inclusive). The specified *color* can be a single color which is any of the 140 pre-defined colors (see below) or a color name defined by the dump_modify color option. Or it can be two or more colors separated -by a "/" character, e.g. red/green/blue. In the former case, that +by a "/" character (e.g., red/green/blue). In the former case, that color is assigned to all the specified bond types. In the latter case, the list of colors are assigned in a round-robin fashion to each of the specified bond types. @@ -885,13 +885,13 @@ of the specified bond types. ---------- The *bdiam* keyword can be used with the dump image command, with its -*bond* keyword, when its diam setting is *type*, to set the diameter +*bond* keyword, when its *diam* setting is *type*, to set the diameter that bonds of each type will be drawn in the image. The specified *type* should be an integer from 1 to Nbondtypes. As with the *bcolor* keyword, a wildcard asterisk can be used as part of the *type* argument to specify a range of bond types. The specified *diam* is the size in whatever distance :doc:`units ` you are -using, e.g. Angstroms. +using (e.g., Angstroms). ---------- @@ -922,7 +922,7 @@ dump_modify color option. ---------- The *color* keyword allows definition of a new color name, in addition -to the 140-predefined colors (see below), and associates 3 +to the 140-predefined colors (see below), and associates three red/green/blue RGB values with that color name. The color name can then be used with any other dump_modify keyword that takes a color name as a value. The RGB values should each be floating point values @@ -959,15 +959,15 @@ PNG library. To write *movie* dumps, you must use the -DLAMMPS_FFMPEG switch when building LAMMPS and have the FFmpeg executable available on the -machine where LAMMPS is being run. Typically it's name is lowercase, -i.e. ffmpeg. +machine where LAMMPS is being run. Typically its name is lowercase +(i.e., "ffmpeg"). See the :doc:`Build settings ` page for details. Note that since FFmpeg is run as an external program via a pipe, LAMMPS has limited control over its execution and no knowledge about errors and warnings printed by it. Those warnings and error messages -will be printed to the screen only. Due to the way image data is +will be printed to the screen only. Due to the way image data are communicated to FFmpeg, it will often print the message .. parsed-literal:: @@ -976,7 +976,7 @@ communicated to FFmpeg, it will often print the message which can be safely ignored. Other warnings and errors have to be addressed according to the FFmpeg documentation. -One known issue is that certain movie file formats (e.g. MPEG level 1 +One known issue is that certain movie file formats (e.g., MPEG level 1 and 2 format streams) have video bandwidth limits that can be crossed when rendering too large of image sizes. Typical warnings look like this: @@ -987,10 +987,9 @@ this: [mpeg @ 0x98b5e0] buffer underflow st=0 bufi=281407 size=285018 [mpeg @ 0x98b5e0] buffer underflow st=0 bufi=283448 size=285018 -In this case it is recommended to either reduce the size of the image -or encode in a different format that is also supported by your copy of -FFmpeg, and which does not have this limitation (e.g. .avi, .mkv, -mp4). +In this case it is recommended either to reduce the size of the image +or to encode in a different format that is also supported by your copy of +FFmpeg and which does not have this limitation (e.g., .avi, .mkv, mp4). Related commands """""""""""""""" diff --git a/doc/src/dump_vtk.rst b/doc/src/dump_vtk.rst index 8eec479292..89437bab76 100644 --- a/doc/src/dump_vtk.rst +++ b/doc/src/dump_vtk.rst @@ -6,13 +6,13 @@ dump vtk command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dump ID group-ID vtk N file args * ID = user-assigned name for the dump * group-ID = ID of the group of atoms to be dumped -* vtk = style of dump command (other styles *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump ` doc page) +* vtk = style of dump command (other styles such as *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump ` doc page) * N = dump every this many timesteps * file = name of file to write dump info to * args = same as arguments for :doc:`dump_style custom ` @@ -28,17 +28,18 @@ Examples Description """"""""""" -Dump a snapshot of atom quantities to one or more files every N +Dump a snapshot of atom quantities to one or more files every :math:`N` timesteps in a format readable by the `VTK visualization toolkit `_ or other visualization tools that use it, -e.g. `ParaView `_. The timesteps on which dump +such as `ParaView `_. The time steps on which dump output is written can also be controlled by a variable; see the :doc:`dump_modify every ` command for details. This dump style is similar to :doc:`dump_style custom ` but uses -the VTK library to write data to VTK simple legacy or XML format +the VTK library to write data to VTK simple legacy or XML format, depending on the filename extension specified for the dump file. This can be either *\*.vtk* for the legacy format or *\*.vtp* and *\*.vtu*, -respectively, for XML format; see the `VTK homepage `_ for a detailed +respectively, for XML format; see the +`VTK homepage `_ for a detailed description of these formats. Since this naming convention conflicts with the way binary output is usually specified (see below), the :doc:`dump_modify binary ` command allows setting of a diff --git a/doc/src/fix_accelerate_cos.rst b/doc/src/fix_accelerate_cos.rst index 904e853ad8..0b31a88915 100644 --- a/doc/src/fix_accelerate_cos.rst +++ b/doc/src/fix_accelerate_cos.rst @@ -6,8 +6,7 @@ fix accelerate/cos command Syntax """""" - -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID accelerate value @@ -19,7 +18,6 @@ Syntax Examples """""""" - .. code-block:: LAMMPS fix 1 all accelerate/cos 0.02e-5 @@ -34,8 +32,8 @@ The acceleration is a periodic function along the z-direction: a_{x}(z) = A \cos \left(\frac{2 \pi z}{l_{z}}\right) -where :math:`A` is the acceleration amplitude, :math:`l_z` is the z-length -of the simulation box. +where :math:`A` is the acceleration amplitude, :math:`l_z` is the +:math:`z`-length of the simulation box. At steady state, the acceleration generates a velocity profile: .. math:: @@ -49,17 +47,18 @@ shear viscosity :math:`\eta` by: V = \frac{A \rho}{\eta}\left(\frac{l_{z}}{2 \pi}\right)^{2} - and it can be obtained from ensemble average of the velocity profile: .. math:: - V = \frac{\sum_i 2 m_{i} v_{i, x} \cos \left(\frac{2 \pi z_i}{l_{z}}\right)}{\sum_i m_{i}} + V = \frac{\sum\limits_i 2 m_{i} v_{i, x} \cos \left(\frac{2 \pi z_i}{l_{z}}\right)}{\sum\limits_i m_{i}}, -where :math:`m_i`, :math:`v_{i,x}` and :math:`z_i` are the mass, -x-component velocity and z coordinate of a particle. +where :math:`m_i`, :math:`v_{i,x}`, and :math:`z_i` are the mass, +:math:`x`-component velocity, and :math:`z`-coordinate of a particle, +respectively. -The velocity amplitude :math:`V` can be calculated with :doc:`compute viscosity/cos `, +The velocity amplitude :math:`V` can be calculated with +:doc:`compute viscosity/cos `, which enables viscosity calculation with periodic perturbation method, as described by :ref:`Hess`. Because the applied acceleration drives the system away from equilibration, @@ -79,15 +78,17 @@ Restart, fix_modify, output, run start/stop, minimize info No information about this fix is written to binary restart files. None of the fix_modify options are relevant to this fix. -No global or per-atom quantities are stored by this fix for access by various output commands. -No parameter of this fix can be used with the start/stop keywords of the run command. +No global or per-atom quantities are stored by this fix for access by various +output commands. No parameter of this fix can be used with the start/stop +keywords of the run command. This fix is not invoked during energy minimization. Restrictions """""""""""" This command is only available when LAMMPS was built with the MISC package. -Since this fix depends on the z-coordinate of atoms, it cannot be used in 2d simulations. +Since this fix depends on the :math:`z`-coordinate of atoms, it cannot be used +in 2d simulations. Related commands """""""""""""""" @@ -96,10 +97,10 @@ Related commands Default """"""" - none +none ---------- .. _Hess2: -**(Hess)** Hess, B. The Journal of Chemical Physics 2002, 116 (1), 209-217. +**(Hess)** Hess, B. Journal of Chemical Physics 2002, 116 (1), 209--217. diff --git a/doc/src/fix_acks2_reaxff.rst b/doc/src/fix_acks2_reaxff.rst index c8804497e7..9f7cc5303d 100644 --- a/doc/src/fix_acks2_reaxff.rst +++ b/doc/src/fix_acks2_reaxff.rst @@ -9,7 +9,7 @@ Accelerator Variants: *acks2/reaxff/kk* Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID acks2/reaxff Nevery cutlo cuthi tolerance params args @@ -37,10 +37,10 @@ Examples Description """"""""""" -Perform the atom-condensed Kohn-Sham DFT to second order (ACKS2) charge +Perform the atom-condensed Kohn--Sham DFT to second order (ACKS2) charge equilibration method as described in :ref:`(Verstraelen) `. ACKS2 impedes unphysical long-range charge transfer sometimes seen with -QEq (e.g. for dissociation of molecules), at increased computational +QEq (e.g., for dissociation of molecules), at increased computational cost. It is typically used in conjunction with the ReaxFF force field model as implemented in the :doc:`pair_style reaxff ` command, but it can be used with any potential in LAMMPS, so long as it @@ -71,7 +71,8 @@ potential in eV, *gamma*, the valence orbital exponent, and *bcut*, the bond cutoff distance. Note that these 4 quantities are also in the ReaxFF potential file, except that eta is defined here as twice the eta value in the ReaxFF file. Note that unlike the rest of LAMMPS, the units -of this fix are hard-coded to be A, eV, and electronic charge. +of this fix are hard-coded to be :math:`\mathrm{\mathring{A}}`, eV, and +electronic charge. The optional *maxiter* keyword allows changing the max number of iterations in the linear solver. The default value is 200. @@ -110,7 +111,7 @@ LAMMPS was built with that package. See the :doc:`Build package This fix does not correctly handle interactions involving multiple periodic images of the same atom. Hence, it should not be used for -periodic cell dimensions less than 10 angstroms. +periodic cell dimensions less than :math:`10~\mathrm{\mathring{A}}`. This fix may be used in combination with :doc:`fix efield ` and will apply the external electric field during charge equilibration, @@ -132,7 +133,7 @@ maxiter 200 .. _O'Hearn: -**(O'Hearn)** O'Hearn, Alperen, Aktulga, SIAM J. Sci. Comput., 42(1), C1-C22 (2020). +**(O'Hearn)** O'Hearn, Alperen, Aktulga, SIAM J. Sci. Comput., 42(1), C1--C22 (2020). .. _Verstraelen: diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 6007cea2d4..a782f32331 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -6,7 +6,7 @@ fix adapt command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID adapt N attribute args ... keyword value ... @@ -19,22 +19,22 @@ Syntax .. parsed-literal:: *pair* args = pstyle pparam I J v_name - pstyle = pair style name, e.g. lj/cut + pstyle = pair style name (e.g., lj/cut) pparam = parameter to adapt over time I,J = type pair(s) to set parameter for v_name = variable with name that calculates value of pparam *bond* args = bstyle bparam I v_name - bstyle = bond style name, e.g. harmonic + bstyle = bond style name (e.g., harmonic) bparam = parameter to adapt over time I = type bond to set parameter for v_name = variable with name that calculates value of bparam *angle* args = astyle aparam I v_name - astyle = angle style name, e.g. harmonic + astyle = angle style name (e.g., harmonic) aparam = parameter to adapt over time I = type angle to set parameter for v_name = variable with name that calculates value of aparam *kspace* arg = v_name - v_name = variable with name that calculates scale factor on K-space terms + v_name = variable with name that calculates scale factor on :math:`k`-space terms *atom* args = atomparam v_name atomparam = *charge* or *diameter* or *diameter/disc* = parameter to adapt over time v_name = variable with name that calculates value of atomparam @@ -70,22 +70,22 @@ Examples Description """"""""""" -Change or adapt one or more specific simulation attributes or settings -over time as a simulation runs. Pair potential and K-space and atom -attributes which can be varied by this fix are discussed below. Many -other fixes can also be used to time-vary simulation parameters, -e.g. the "fix deform" command will change the simulation box -size/shape and the "fix move" command will change atom positions and -velocities in a prescribed manner. Also note that many commands allow -variables as arguments for specific parameters, if described in that +Change or adapt one or more specific simulation attributes or settings over +time as a simulation runs. Pair potential and :math:`k`-space and atom +attributes which can be varied by this fix are discussed below. Many other +fixes can also be used to time-vary simulation parameters (e.g., the +:doc:`fix deform ` command will change the simulation box +size/shape and the :doc:`fix move ` command will change atom +positions and velocities in a prescribed manner). Also note that many commands +allow variables as arguments for specific parameters, if described in that manner on their doc pages. An equal-style variable can calculate a -time-dependent quantity, so this is another way to vary a simulation -parameter over time. +time-dependent quantity, so this is another way to vary a simulation parameter +over time. -If *N* is specified as 0, the specified attributes are only changed +If :math:`N` is specified as 0, the specified attributes are only changed once, before the simulation begins. This is all that is needed if the -associated variables are not time-dependent. If *N* > 0, then changes -are made every *N* steps during the simulation, presumably with a +associated variables are not time-dependent. If :math:`N > 0`, then changes +are made every :math:`N` steps during the simulation, presumably with a variable that is time-dependent. Depending on the value of the *reset* keyword, attributes changed by @@ -98,9 +98,9 @@ If the *scale* keyword is set to *no*, which is the default, then the value of the altered parameter will be whatever the variable generates. If the *scale* keyword is set to *yes*, then the value of the altered parameter will be the initial value of that parameter -multiplied by whatever the variable generates. I.e. the variable is +multiplied by whatever the variable generates (i.e., the variable is now a "scale factor" applied in (presumably) a time-varying fashion to -the parameter. +the parameter). Note that whether scale is *no* or *yes*, internally, the parameters themselves are actually altered by this fix. Make sure you use the @@ -120,9 +120,9 @@ The *pstyle* argument is the name of the pair style. If :doc:`pair_style hybrid or hybrid/overlay ` is used, *pstyle* should be a sub-style name. If there are multiple sub-styles using the same pair style, then *pstyle* should be specified -as "style:N" where N is which instance of the pair style you wish to -adapt, e.g. the first, second, etc. For example, *pstyle* could be -specified as "soft" or "lubricate" or "lj/cut:1" or "lj/cut:2". The +as "style:N", where :math:`N` is which instance of the pair style you wish to +adapt (e.g., the first or second). For example, *pstyle* could be +specified as "soft" or "lubricate" or "lj/cut:1" or "lj/cut:2." The *pparam* argument is the name of the parameter to change. This is the current list of pair styles and parameters that can be varied by this fix. See the doc pages for individual pair styles and their energy @@ -216,45 +216,46 @@ formulas for the meaning of these parameters: to this list. All it typically takes is adding an extract() method to the pair\_\*.cpp file associated with the potential. -Some parameters are global settings for the pair style, e.g. the -viscosity setting "mu" for :doc:`pair_style lubricate `. -Other parameters apply to atom type pairs within the pair style, -e.g. the prefactor "a" for :doc:`pair_style soft `. +Some parameters are global settings for the pair style (e.g., the +viscosity setting "mu" for :doc:`pair_style lubricate `). +Other parameters apply to atom type pairs within the pair style (e.g., the +prefactor :math:`a` for :doc:`pair_style soft `). Note that for many of the potentials, the parameter that can be varied is effectively a prefactor on the entire energy expression for the -potential, e.g. the lj/cut epsilon. The parameters listed as "scale" +potential (e.g., the lj/cut epsilon). The parameters listed as "scale" are exactly that, since the energy expression for the :doc:`coul/cut ` potential (for example) has no labeled prefactor in its formula. To apply an effective prefactor to some potentials, multiple parameters need to be altered. For example, the -:doc:`Buckingham potential ` needs both the A and C terms -altered together. To scale the Buckingham potential, you should thus -list the pair style twice, once for A and once for C. +:doc:`Buckingham potential ` needs both the :math:`A` and +:math:`C` terms altered together. To scale the Buckingham potential, you +should thus list the pair style twice, once for :math:`A` and once for +:math:`C`. -If a type pair parameter is specified, the *I* and *J* settings should -be specified to indicate which type pairs to apply it to. If a global -parameter is specified, the *I* and *J* settings still need to be +If a type pair parameter is specified, the :math:`I` and :math:`J` settings +should be specified to indicate which type pairs to apply it to. If a global +parameter is specified, the :math:`I` and :math:`J` settings still need to be specified, but are ignored. -Similar to the :doc:`pair_coeff command `, I and J can be -specified in one of two ways. Explicit numeric values can be used for -each, as in the first example above. I <= J is required. LAMMPS sets -the coefficients for the symmetric J,I interaction to the same values. +Similar to the :doc:`pair_coeff command `, :math:`I` and :math:`J` +can be specified in one of two ways. Explicit numeric values can be used for +each, as in the first example above. :math:`I \le J` is required. LAMMPS sets +the coefficients for the symmetric :math:`J,I` interaction to the same values. A wild-card asterisk can be used in place of or in conjunction with -the I,J arguments to set the coefficients for multiple pairs of atom -types. This takes the form "\*" or "\*n" or "n\*" or "m\*n". If N = -the number of atom types, then an asterisk with no numeric values -means all types from 1 to N. A leading asterisk means all types from -1 to n (inclusive). A trailing asterisk means all types from n to N +the :math:`I,J` arguments to set the coefficients for multiple pairs of atom +types. This takes the form "\*" or "\*n" or "m\*" or "m\*n." If :math:`N` +is the number of atom types, then an asterisk with no numeric values +means all types from 1 to :math:`N`. A leading asterisk means all types from +1 to n (inclusive). A trailing asterisk means all types from m to :math:`N` (inclusive). A middle asterisk means all types from m to n -(inclusive). Note that only type pairs with I <= J are considered; if -asterisks imply type pairs where J < I, they are ignored. +(inclusive). Note that only type pairs with :math:`I \le J` are considered; if +asterisks imply type pairs where :math:`J < I`, they are ignored. -IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay +IMPORTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay ` is being used, then the *pstyle* will be a sub-style -name. You must specify I,J arguments that correspond to type pair +name. You must specify :math:`I,J` arguments that correspond to type pair values defined (via the :doc:`pair_coeff ` command) for that sub-style. @@ -289,12 +290,11 @@ given bond type is adapted. A wild-card asterisk can be used in place of or in conjunction with the bond type argument to set the coefficients for multiple bond -types. This takes the form "\*" or "\*n" or "n\*" or "m\*n". If N = -the number of bond types, then an asterisk with no numeric values -means all types from 1 to N. A leading asterisk means all types from -1 to n (inclusive). A trailing asterisk means all types from n to N -(inclusive). A middle asterisk means all types from m to n -(inclusive). +types. This takes the form "\*" or "\*n" or "m\*" or "m\*n." If :math:`N` +is the number of bond types, then an asterisk with no numeric values +means all types from 1 to :math:`N`. A leading asterisk means all types from +1 to n (inclusive). A trailing asterisk means all types from m to :math:`N` +(inclusive). A middle asterisk means all types from m to n (inclusive). Currently *bond* does not support bond_style hybrid nor bond_style hybrid/overlay as bond styles. The bond styles that currently work @@ -325,12 +325,11 @@ given angle type is adapted. A wild-card asterisk can be used in place of or in conjunction with the angle type argument to set the coefficients for multiple angle -types. This takes the form "\*" or "\*n" or "n\*" or "m\*n". If N = -the number of angle types, then an asterisk with no numeric values -means all types from 1 to N. A leading asterisk means all types from -1 to n (inclusive). A trailing asterisk means all types from n to N -(inclusive). A middle asterisk means all types from m to n -(inclusive). +types. This takes the form "\*" or "\*n" or "m\*" or "m\*n." If :math:`N` +is the number of angle types, then an asterisk with no numeric values +means all types from 1 to :math:`N`. A leading asterisk means all types from +1 to n (inclusive). A trailing asterisk means all types from m to :math:`N` +(inclusive). A middle asterisk means all types from m to n (inclusive). Currently *angle* does not support angle_style hybrid nor angle_style hybrid/overlay as angle styles. The angle styles that currently work @@ -348,7 +347,7 @@ this fix uses to reset theta0 needs to generate values in radians. ---------- The *kspace* keyword used the specified variable as a scale factor on -the energy, forces, virial calculated by whatever K-Space solver is +the energy, forces, virial calculated by whatever :math:`k`-space solver is defined by the :doc:`kspace_style ` command. If the variable has a value of 1.0, then the solver is unaltered. @@ -373,17 +372,17 @@ with equal-style variables. The new value is assigned to the corresponding attribute for all atoms in the fix group. If the atom parameter is *diameter* and per-atom density and per-atom -mass are defined for particles (e.g. :doc:`atom_style granular +mass are defined for particles (e.g., :doc:`atom_style granular `), then the mass of each particle is, by default, also changed when the diameter changes. The mass is set from the particle volume for 3d systems (density is assumed to stay constant). For 2d, the default is for LAMMPS to model particles with a radius attribute as spheres. However, if the atom parameter is *diameter/disc*, then the mass is set from the particle area (the density is assumed to be in -mass/distance^2 units). The mass of the particle may also be kept constant -if the *mass* keyword is set to *no*. This can be useful to account for -diameter changes that do not involve mass changes, e.g., thermal expansion. - +mass/distance\ :math:`^2` units). The mass of the particle may also be kept +constant if the *mass* keyword is set to *no*. This can be useful to account +for diameter changes that do not involve mass changes (e.g., thermal +expansion). For example, these commands would shrink the diameter of all granular particles in the "center" group from 1.0 to 0.1 in a linear fashion @@ -405,11 +404,11 @@ their original values at the end of the last restarted run. Note that all the parameters changed by this fix are written into a restart file in their current changed state. A new restarted -simulation does not know their original time=0 values, unless the +simulation does not know the original time=0 values, unless the input script explicitly resets the parameters (after the restart file -is read), to their original values. +is read) to the original values. -Also note, that the time-dependent variable(s) used in the restart +Also note that the time-dependent variable(s) used in the restart script should typically be written as a function of time elapsed since the original simulation began. @@ -430,8 +429,8 @@ the one used in the original script. In a restarted run, if the *reset* keyword is set to *yes*, and the run ends in this script (as opposed to just writing more restart -files, parameters will be restored to the values they were at the -beginning of the run command in the restart script. Which as +files), parameters will be restored to the values they were at the +beginning of the run command in the restart script, which as explained above, may or may not be the original values of the parameters. Again, an exception is if the *atom* keyword is being used with *reset yes* (in all the runs). In that case, the original diff --git a/doc/src/fix_adapt_fep.rst b/doc/src/fix_adapt_fep.rst index affb893117..2f8a1a9475 100644 --- a/doc/src/fix_adapt_fep.rst +++ b/doc/src/fix_adapt_fep.rst @@ -6,7 +6,7 @@ fix adapt/fep command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID adapt/fep N attribute args ... keyword value ... @@ -19,7 +19,7 @@ Syntax .. parsed-literal:: *pair* args = pstyle pparam I J v_name - pstyle = pair style name, e.g. lj/cut + pstyle = pair style name (e.g., lj/cut) pparam = parameter to adapt over time I,J = type pair(s) to set parameter for v_name = variable with name that calculates value of pparam @@ -66,12 +66,12 @@ Change or adapt one or more specific simulation attributes or settings over time as a simulation runs. This is an enhanced version of the :doc:`fix adapt ` command -with two differences, +with two differences: * It is possible to modify the charges of chosen atom types only, instead of scaling all the charges in the system. -* There is a new option *after* for better compatibility with "fix - ave/time". +* There is a new option *after* for better compatibility with + :doc:`fix ave/time `. This version is suited for free energy calculations using :doc:`compute ti ` or :doc:`compute fep `. @@ -92,8 +92,8 @@ If the *scale* keyword is set to *no*, then the value the parameter is set to will be whatever the variable generates. If the *scale* keyword is set to *yes*, then the value of the altered parameter will be the initial value of that parameter multiplied by whatever the -variable generates. I.e. the variable is now a "scale factor" applied -in (presumably) a time-varying fashion to the parameter. Internally, +variable generates (i.e., the variable is now a "scale factor" applied +in (presumably) a time-varying fashion to the parameter). Internally, the parameters themselves are actually altered; make sure you use the *reset yes* option if you want the parameters to be restored to their initial values after the run. @@ -115,7 +115,7 @@ overrides the parameters. The *pstyle* argument is the name of the pair style. If :doc:`pair_style hybrid or hybrid/overlay ` is used, *pstyle* should be a sub-style name. For example, *pstyle* could be specified as "soft" -or "lubricate". The *pparam* argument is the name of the parameter to +or "lubricate." The *pparam* argument is the name of the parameter to change. This is the current list of pair styles and parameters that can be varied by this fix. See the doc pages for individual pair styles and their energy formulas for the meaning of these parameters: @@ -188,7 +188,7 @@ styles and their energy formulas for the meaning of these parameters: Note that for many of the potentials, the parameter that can be varied is effectively a prefactor on the entire energy expression for the -potential, e.g. the lj/cut epsilon. The parameters listed as "scale" +potential (e.g., the lj/cut epsilon). The parameters listed as "scale" are exactly that, since the energy expression for the :doc:`coul/cut ` potential (for example) has no labeled prefactor in its formula. To apply an effective prefactor to some @@ -204,23 +204,23 @@ specified, but are ignored. Similar to the :doc:`pair_coeff command `, I and J can be specified in one of two ways. Explicit numeric values can be used for -each, as in the first example above. I <= J is required. LAMMPS sets +each, as in the first example above. :math:`I \le J` is required. LAMMPS sets the coefficients for the symmetric J,I interaction to the same values. A wild-card asterisk can be used in place of or in conjunction with -the I,J arguments to set the coefficients for multiple pairs of atom -types. This takes the form "\*" or "\*n" or "n\*" or "m\*n". If N = the -number of atom types, then an asterisk with no numeric values means -all types from 1 to N. A leading asterisk means all types from 1 to n -(inclusive). A trailing asterisk means all types from n to N +the :math:`I,J` arguments to set the coefficients for multiple pairs of atom +types. This takes the form "\*" or "\*n" or "m\*" or "m\*n." If :math:`N` is +the number of atom types, then an asterisk with no numeric values means +all types from 1 to :math:`N`. A leading asterisk means all types from 1 to n +(inclusive). A trailing asterisk means all types from m to :math:`N` (inclusive). A middle asterisk means all types from m to n -(inclusive). Note that only type pairs with I <= J are considered; if -asterisks imply type pairs where J < I, they are ignored. +(inclusive). Note that only type pairs with :math:`I \le J` are considered; if +asterisks imply type pairs where :math:`J < I`, they are ignored. -IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay ` is being used, then the *pstyle* will -be a sub-style name. You must specify I,J arguments that correspond -to type pair values defined (via the :doc:`pair_coeff ` -command) for that sub-style. +IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay ` is +being used, then the *pstyle* will be a sub-style name. You must specify +:math:`I,J` arguments that correspond to type pair values defined (via the +:doc:`pair_coeff ` command) for that sub-style. The *v_name* argument for keyword *pair* is the name of an :doc:`equal-style variable ` which will be evaluated each time @@ -232,8 +232,7 @@ simulation box parameters and timestep and elapsed time. Thus it is easy to specify parameters that change as a function of time or span consecutive runs in a continuous fashion. For the latter, see the *start* and *stop* keywords of the :doc:`run ` command and the -*elaplong* keyword of :doc:`thermo_style custom ` for -details. +*elaplong* keyword of :doc:`thermo_style custom ` for details. For example, these commands would change the prefactor coefficient of the :doc:`pair_style soft ` potential from 10.0 to 30.0 in a @@ -247,7 +246,7 @@ linear fashion over the course of a simulation: ---------- The *kspace* keyword used the specified variable as a scale factor on -the energy, forces, virial calculated by whatever K-Space solver is +the energy, forces, virial calculated by whatever :math:`k`-space solver is defined by the :doc:`kspace_style ` command. If the variable has a value of 1.0, then the solver is unaltered. @@ -263,8 +262,8 @@ current list of atom parameters that can be varied by this fix: * charge = charge on particle * diameter = diameter of particle -The *I* argument indicates which atom types are affected. A wild-card -asterisk can be used in place of or in conjunction with the I argument +The :math:`I` argument indicates which atom types are affected. A wild-card +asterisk can be used in place of or in conjunction with the :math:`I` argument to set the coefficients for multiple atom types. The *v_name* argument of the *atom* keyword is the name of an @@ -276,9 +275,9 @@ variables. The new value is assigned to the corresponding attribute for all atoms in the fix group. If the atom parameter is *diameter* and per-atom density and per-atom -mass are defined for particles (e.g. :doc:`atom_style granular `), then the mass of each particle is also -changed when the diameter changes (density is assumed to stay -constant). +mass are defined for particles (e.g., :doc:`atom_style granular `), +then the mass of each particle is also changed when the diameter changes +(density is assumed to stay constant). For example, these commands would shrink the diameter of all granular particles in the "center" group from 1.0 to 0.1 in a linear fashion @@ -297,11 +296,14 @@ parameters on the outermost rRESPA level. Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options +No information about this fix is written to +:doc:`binary restart files `. +None of the :doc:`fix_modify ` options are relevant to this fix. No global or per-atom quantities are stored by this fix for access by various :doc:`output commands `. No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. Restrictions """""""""""" @@ -310,7 +312,8 @@ Restrictions Related commands """""""""""""""" -:doc:`compute fep `, :doc:`fix adapt `, :doc:`compute ti `, :doc:`pair_style \*/soft ` +:doc:`compute fep `, :doc:`fix adapt `, +:doc:`compute ti `, :doc:`pair_style \*/soft ` Default """"""" diff --git a/doc/src/fix_addforce.rst b/doc/src/fix_addforce.rst index 15f433f520..8734593b58 100644 --- a/doc/src/fix_addforce.rst +++ b/doc/src/fix_addforce.rst @@ -6,7 +6,7 @@ fix addforce command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID addforce fx fy fz keyword value ... @@ -24,7 +24,7 @@ Syntax .. parsed-literal:: *every* value = Nevery - Nevery = add force every this many timesteps + Nevery = add force every this many time steps *region* value = region-ID region-ID = ID of region atoms must be in to have added force *energy* value = v_name @@ -42,31 +42,31 @@ Examples Description """"""""""" -Add fx,fy,fz to the corresponding component of force for each atom in -the group. This command can be used to give an additional push to +Add :math:`(f_x,f_y,f_z)` to the corresponding component of the force for each +atom in the group. This command can be used to give an additional push to atoms in a simulation, such as for a simulation of Poiseuille flow in a channel. -Any of the 3 quantities defining the force components can be specified -as an equal-style or atom-style :doc:`variable `, namely *fx*, -*fy*, *fz*\ . If the value is a variable, it should be specified as -v_name, where name is the variable name. In this case, the variable -will be evaluated each timestep, and its value(s) used to determine -the force component. +Any of the three quantities defining the force components, namely :math:`f_x`, +:math:`f_y`, and :math:`f_z`, can be specified as an equal-style or atom-style +:doc:`variable `. If the value is a variable, it should be specified +as v_name, where name is the variable name. In this case, the variable +will be evaluated each time step, and its value(s) will be used to determine +the force component(s). Equal-style variables can specify formulas with various mathematical -functions, and include :doc:`thermo_style ` command -keywords for the simulation box parameters and timestep and elapsed -time. Thus it is easy to specify a time-dependent force field. +functions and include :doc:`thermo_style ` command +keywords for the simulation box parameters, time step, and elapsed time. +Thus, it is easy to specify a time-dependent force field. Atom-style variables can specify the same formulas as equal-style variables but can also include per-atom values, such as atom -coordinates. Thus it is easy to specify a spatially-dependent force +coordinates. Thus, it is easy to specify a spatially-dependent force field with optional time-dependence as well. If the *every* keyword is used, the *Nevery* setting determines how often the forces are applied. The default value is 1, for every -timestep. +time step. If the *region* keyword is used, the atom must also be in the specified geometric :doc:`region ` in order to have force added @@ -83,10 +83,14 @@ potential energy to formulate a self-consistent minimization problem (see below). The *energy* keyword is not allowed if the added force is a constant -vector F = (fx,fy,fz), with all components defined as numeric +vector :math:`\vec F = (f_x,f_y,f_z)`, with all components defined as numeric constants and not as variables. This is because LAMMPS can compute -the energy for each atom directly as E = -x dot F = -(x\*fx + y\*fy + -z\*fz), so that -Grad(E) = F. +the energy for each atom directly as + +.. math:: + E = -\vec x \cdot \vec F = -(x f_x + y f_y + z f_z), + +so that :math:`-\vec\nabla E = \vec F`. The *energy* keyword is optional if the added force is defined with one or more variables, and if you are performing dynamics via the @@ -98,16 +102,16 @@ one or more variables, and you are performing energy minimization via the "minimize" command. The keyword specifies the name of an atom-style :doc:`variable ` which is used to compute the energy of each atom as function of its position. Like variables used -for *fx*, *fy*, *fz*, the energy variable is specified as v_name, -where name is the variable name. +for :math:`f_x`, :math:`f_y`, :math:`f_z`, the energy variable is specified as +v_name, where name is the variable name. Note that when the *energy* keyword is used during an energy minimization, you must insure that the formula defined for the atom-style :doc:`variable ` is consistent with the force -variable formulas, i.e. that -Grad(E) = F. For example, if the force -were a spring-like F = kx, then the energy formula should be E = --0.5kx\^2. If you don't do this correctly, the minimization will not -converge properly. +variable formulas (i.e., that :math:`-\vec\nabla E = \vec F`). +For example, if the force were a spring-like, :math:`\vec F = -k\vec x`, then +the energy formula should be :math:`E = \frac12 kx^2`. If you do not do this +correctly, the minimization will not converge properly. ---------- @@ -128,8 +132,8 @@ the global potential energy of the system as part of this fix is :doc:`fix_modify energy no `. Note that this energy is a fictitious quantity but is needed so that the :doc:`minimize ` command can include the forces added by -this fix in a consistent manner. I.e. there is a decrease in -potential energy when atoms move in the direction of the added force. +this fix in a consistent manner (i.e., there is a decrease in +potential energy when atoms move in the direction of the added force). The :doc:`fix_modify ` *virial* option is supported by this fix to add the contribution due to the added forces on atoms to @@ -144,12 +148,12 @@ fix. This allows to set at which level of the :doc:`r-RESPA ` integrator the fix is adding its forces. Default is the outermost level. -This fix computes a global scalar and a global 3-vector of forces, +This fix computes a global scalar and a global three-vector of forces, which can be accessed by various :doc:`output commands `. The scalar is the potential energy discussed above. The vector is the total force on the group of atoms before the forces on individual atoms are changed by the fix. The scalar and vector -values calculated by this fix are "extensive". +values calculated by this fix are "extensive." No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. @@ -157,7 +161,7 @@ the :doc:`run ` command. The forces due to this fix are imposed during an energy minimization, invoked by the :doc:`minimize ` command. You should not specify force components with a variable that has time-dependence for -use with a minimizer, since the minimizer increments the timestep as +use with a minimizer, since the minimizer increments the time step as the iteration count during the minimization. .. note:: diff --git a/doc/src/fix_addtorque.rst b/doc/src/fix_addtorque.rst index 73af4ae571..e90e70a8d3 100644 --- a/doc/src/fix_addtorque.rst +++ b/doc/src/fix_addtorque.rst @@ -6,7 +6,7 @@ fix addtorque command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID addtorque Tx Ty Tz @@ -30,13 +30,13 @@ Add a set of forces to each atom in the group such that: * the components of the total torque applied on the group (around its - center of mass) are Tx,Ty,Tz + center of mass) are :math:`T_x`, :math:`T_y`, and :math:`T_z` * the group would move as a rigid body in the absence of other forces. This command can be used to drive a group of atoms into rotation. -Any of the 3 quantities defining the torque components can be specified +Any of the three quantities defining the torque components can be specified as an equal-style :doc:`variable `, namely *Tx*, *Ty*, *Tz*\ . If the value is a variable, it should be specified as v_name, where name is the variable name. In this case, the variable @@ -53,7 +53,8 @@ time. Thus it is easy to specify a time-dependent torque. Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -No information about this fix is written to :doc:`binary restart files `. +No information about this fix is written to +:doc:`binary restart files `. The :doc:`fix_modify ` *energy* option is supported by this fix to add the potential "energy" inferred by the added torques @@ -62,8 +63,8 @@ to the global potential energy of the system as part of this fix is :doc:`fix_modify energy no `. Note that this is a fictitious quantity but is needed so that the :doc:`minimize ` command can include the forces added by this fix in a -consistent manner. I.e. there is a decrease in potential energy when -atoms move in the direction of the added forces. +consistent manner (i.e., there is a decrease in potential energy when +atoms move in the direction of the added forces). The :doc:`fix_modify ` *respa* option is supported by this fix. This allows to set at which level of the :doc:`r-RESPA ` @@ -74,7 +75,7 @@ accessed by various :doc:`output commands `. The scalar is the potential energy discussed above. The vector is the total torque on the group of atoms before the forces on individual atoms are changed by the fix. The scalar and vector values calculated by this -fix are "extensive". +fix are "extensive." No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. @@ -99,9 +100,9 @@ invoked by the :doc:`minimize ` command. Restrictions """""""""""" -This fix is part of the EXTRA-FIX package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package -` page for more info. +This fix is part of the EXTRA-FIX package. It is only enabled if LAMMPS was +built with that package. See the :doc:`Build package ` page for +more info. Related commands """""""""""""""" diff --git a/doc/src/fix_amoeba_bitorsion.rst b/doc/src/fix_amoeba_bitorsion.rst index 74b3aced49..ebfcf7ad40 100644 --- a/doc/src/fix_amoeba_bitorsion.rst +++ b/doc/src/fix_amoeba_bitorsion.rst @@ -6,7 +6,7 @@ fix amoeba/bitorsion command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID ameoba/bitorsion filename @@ -55,8 +55,8 @@ should have a line like this in its header section: N bitorsions -where N is the number of bitorsion 5-body interactions. It should -also have a section in the body of the data file like this with N +where :math:`N` is the number of bitorsion 5-body interactions. It should +also have a section in the body of the data file like this with :math:`N` lines: .. parsed-literal:: @@ -68,7 +68,7 @@ lines: [...] N 3 314 315 317 318 330 -The first column is an index from 1 to N to enumerate the bitorsion +The first column is an index from 1 to :math:`N` to enumerate the bitorsion 5-atom tuples; it is ignored by LAMMPS. The second column is the *type* of the interaction; it is an index into the bitorsion force field file. The remaining 5 columns are the atom IDs of the atoms in @@ -124,7 +124,7 @@ setting for this fix is :doc:`fix_modify virial yes `. This fix computes a global scalar which can be accessed by various :doc:`output commands `. The scalar is the potential energy discussed above. The scalar value calculated by this fix is -"extensive". +"extensive." No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. diff --git a/doc/src/fix_amoeba_pitorsion.rst b/doc/src/fix_amoeba_pitorsion.rst index 9653807143..e20324fa0d 100644 --- a/doc/src/fix_amoeba_pitorsion.rst +++ b/doc/src/fix_amoeba_pitorsion.rst @@ -6,7 +6,7 @@ fix amoeba/pitorsion command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID ameoba/pitorsion @@ -29,14 +29,16 @@ Description This command enables 6-body pitorsion interactions to be added to simulations which use the AMOEBA and HIPPO force fields. It matches how the Tinker MD code computes its pitorsion interactions for the -AMOEBA and HIPPO force fields. See the :doc:`Howto amoeba -` doc page for more information about the implementation -of AMOEBA and HIPPO in LAMMPS. +AMOEBA and HIPPO force fields. See the :doc:`Howto amoeba ` +doc page for more information about the implementation of AMOEBA and HIPPO in +LAMMPS. Pitorsion interactions add additional potential energy contributions -to 6-tuples of atoms IJKLMN which have a bond between atoms K and L, -where both K and L are additionally bonded to exactly two other atoms. -Namely K is also bonded to I and J. And L is also bonded to M and N. +to 6-tuples of atoms :math:`IJKLMN` that have a bond between atoms +:math:`K` and :math:`L`, where both :math:`K` and :math:`L` are additionally +bonded to exactly two other atoms. Namely, :math:`K` is also bonded to +:math:`I` and :math:`J`, and :math:`L` is also bonded to :math:`M` and +:math:`N`. The examples/amoeba directory has a sample input script and data file for ubiquitin, which illustrates use of the fix amoeba/pitorsion @@ -47,7 +49,7 @@ file that contains a listing of pitorsion interactions. The data file read by the :doc:`read_data ` command must contain the topology of all the pitorsion interactions, similar to the -topology data for bonds, angles, dihedrals, etc. Specifically it +topology data for bonds, angles, dihedrals, etc. Specifically, it should have two lines like these in its header section: .. parsed-literal:: @@ -55,9 +57,9 @@ should have two lines like these in its header section: M pitorsion types N pitorsions -where N is the number of pitorsion 5-body interactions and M is the -number of pitorsion types. It should also have two sections in the body -of the data file like these with M and N lines each: +where :math:`N` is the number of pitorsion 5-body interactions and :math:`M` is +the number of pitorsion types. It should also have two sections in the body +of the data file like these with :math:`M` and :math:`N` lines each: .. parsed-literal:: @@ -77,11 +79,11 @@ of the data file like these with M and N lines each: [...] N 3 314 315 317 318 330 -For PiTorsion Coeffs, the first column is an index from 1 to M to +For PiTorsion Coeffs, the first column is an index from 1 to :math:`M` to enumerate the pitorsion types. The second column is the single prefactor coefficient needed for each type. -For PiTorsions, the first column is an index from 1 to N to enumerate +For PiTorsions, the first column is an index from 1 to :math:`N` to enumerate the pitorsion 5-atom tuples; it is ignored by LAMMPS. The second column is the "type" of the interaction; it is an index into the PiTorsion Coeffs. The remaining 5 columns are the atom IDs of the @@ -90,8 +92,8 @@ atoms in the two 4-atom dihedrals that overlap to create the pitorsion Note that the *pitorsion types* and *pitorsions* and *PiTorsion Coeffs* and *PiTorsions* keywords for the header and body sections of -the data file match those specified in the :doc:`read_data -` command following the data file name. +the data file match those specified in the :doc:`read_data ` +command following the data file name. The data file should be generated by using the tools/tinker/tinker2lmp.py conversion script which creates a LAMMPS @@ -136,7 +138,7 @@ setting for this fix is :doc:`fix_modify virial yes `. This fix computes a global scalar which can be accessed by various :doc:`output commands `. The scalar is the potential energy discussed above. The scalar value calculated by this fix is -"extensive". +"extensive." No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. @@ -161,8 +163,8 @@ Restrictions """""""""""" To function as expected this fix command must be issued *before* a -:doc:`read_data ` command but *after* a :doc:`read_restart -` command. +:doc:`read_data ` command but *after* a +:doc:`read_restart ` command. This fix can only be used if LAMMPS was built with the AMOEBA package. See the :doc:`Build package ` page for more info. diff --git a/doc/src/fix_append_atoms.rst b/doc/src/fix_append_atoms.rst index c175fa429f..7c52d9b431 100644 --- a/doc/src/fix_append_atoms.rst +++ b/doc/src/fix_append_atoms.rst @@ -6,7 +6,7 @@ fix append/atoms command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID append/atoms face ... keyword value ... @@ -66,7 +66,7 @@ specific basis atoms as they are created. See the defined for the unit cell of the lattice. By default, all created atoms are assigned type = 1 unless this keyword specifies differently. -The *size* keyword defines the size in z of the chunk of material to +The *size* keyword defines the size in :math:`z` of the chunk of material to be added. The *random* keyword will give the atoms random displacements around @@ -79,7 +79,8 @@ measured from zhi and is set with the *extent* argument. The *units* keyword determines the meaning of the distance units used to define a wall position, but only when a numeric constant is used. A *box* value selects standard distance units as defined by the -:doc:`units ` command, e.g. Angstroms for units = real or metal. +:doc:`units ` command (e.g., :math:`\mathrm{\mathring A}` +for units = real or metal. A *lattice* value means the distance units are in lattice spacings. The :doc:`lattice ` command must have been previously used to define the lattice spacings. @@ -89,17 +90,21 @@ define the lattice spacings. Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options +No information about this fix is written to +:doc:`binary restart files `. None of the +:doc:`fix_modify ` options are relevant to this fix. No global or per-atom quantities are stored by this fix for access by various :doc:`output commands `. No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. Restrictions """""""""""" This fix style is part of the SHOCK package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +LAMMPS was built with that package. See the +:doc:`Build package ` page for more info. The boundary on which atoms are added with append/atoms must be shrink/minimum. The opposite boundary may be any boundary type other diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py index 6e611f9f74..116cdb7388 100644 --- a/doc/utils/sphinx-config/LAMMPSLexer.py +++ b/doc/utils/sphinx-config/LAMMPSLexer.py @@ -6,7 +6,7 @@ LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", "atom_style", "clear", "comm_modify", "comm_style", "compute_modify", "create_atoms", "create_bonds", "create_box", "delete_atoms", "delete_bonds", "dielectric", "dihedral_coeff", "dihedral_style", "dimension", -"displace_atoms", "dump_modify", "dynamical_matrix", "echo", +"displace_atoms", "dump_modify", "dynamical_matrix", "echo", "elif", "else", "fix_modify", "group2ndx", "hyper", "if", "improper_coeff", "improper_style", "include", "info", "jump", "kim", "kspace_modify", "kspace_style", "label", "lattice", @@ -16,8 +16,8 @@ LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", "atom_style", "partition", "prd", "print", "processors", "python", "quit", "read_data", "read_dump", "read_restart", "replicate", "rerun", "reset_ids", "reset_timestep", "restart", "run", "run_style", "server", "set", "shell", -"special_bonds", "suffix", "tad", "temper", "temper/grem", "temper/npt", -"thermo", "thermo_modify", "thermo_style", "then", "third_order", "timer", "timestep", +"special_bonds", "suffix", "tad", "temper", "temper/grem", "temper/npt", "then", +"thermo", "thermo_modify", "thermo_style", "third_order", "timer", "timestep", "units", "velocity", "write_coeff", "write_data", "write_restart") From af168d5f8042e3a4cdcff89c577101bd0ff584ba Mon Sep 17 00:00:00 2001 From: Karl Hammond Date: Thu, 1 Sep 2022 16:15:18 -0500 Subject: [PATCH 33/71] Math and other minor edits to some fix style doc pages --- doc/src/fix_atc.rst | 20 ++--- doc/src/fix_atom_swap.rst | 19 +++-- doc/src/fix_ave_atom.rst | 99 ++++++++++++++----------- doc/src/fix_ave_chunk.rst | 152 +++++++++++++++++++------------------- 4 files changed, 151 insertions(+), 139 deletions(-) diff --git a/doc/src/fix_atc.rst b/doc/src/fix_atc.rst index 6095f4fa87..0aa91dbc6f 100644 --- a/doc/src/fix_atc.rst +++ b/doc/src/fix_atc.rst @@ -6,7 +6,7 @@ fix atc command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix atc @@ -40,8 +40,8 @@ This fix is the beginning to creating a coupled FE/MD simulation and/or an on-the-fly estimation of continuum fields. The coupled versions of this fix do Verlet integration and the post-processing does not. After instantiating this fix, several other fix_modify commands will be -needed to set up the problem, e.g. define the finite element mesh and -prescribe initial and boundary conditions. +needed to set up the problem (i.e., define the finite element mesh and +prescribe initial and boundary conditions). .. image:: JPG/atc_nanotube.jpg :align: center @@ -135,7 +135,7 @@ fix are listed below. This fix computes a global scalar which can be accessed by various :doc:`output commands `. The scalar is the energy -discussed in the previous paragraph. The scalar value is "extensive". +discussed in the previous paragraph. The scalar value is "extensive." No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. This fix is not @@ -147,7 +147,7 @@ Restrictions Thermal and two_temperature (coupling) types use a Verlet time-integration algorithm. The hardy type does not contain its own time-integrator and must be used with a separate fix that does contain -one, e.g. nve, nvt, etc. In addition, currently: +one (e.g., nve, nvt). In addition, currently: * the coupling is restricted to thermal physics * the FE computations are done in serial on each processor. @@ -159,8 +159,8 @@ Related commands After specifying this fix in your input script, several :doc:`fix_modify AtC ` commands are used to setup the -problem, e.g. define the finite element mesh and prescribe initial and -boundary conditions. Each of these options has its own doc page. +problem (e.g., define the finite element mesh and prescribe initial and +boundary conditions). Each of these options has its own doc page. *fix_modify* commands for setup: @@ -311,6 +311,6 @@ and Computation (2011), 7:1736. as a field variable from molecular dynamics simulations." Journal of Chemical Physics (2013), 139:054115. -Please refer to the standard finite element (FE) texts, e.g. T.J.R -Hughes " The finite element method ", Dover 2003, for the basics of FE -simulation. +Please refer to the standard finite element (FE) texts (e.g., T.J.R. +Hughes, *The Finite Element Method,* Dover 2003) for the basics of FE +simulations. diff --git a/doc/src/fix_atom_swap.rst b/doc/src/fix_atom_swap.rst index 8a81e32818..5948f675c2 100644 --- a/doc/src/fix_atom_swap.rst +++ b/doc/src/fix_atom_swap.rst @@ -6,7 +6,7 @@ fix atom/swap command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID atom/swap N X seed T keyword values ... @@ -48,7 +48,7 @@ This fix performs Monte Carlo swaps of atoms of one given atom type with atoms of the other given atom types. The specified T is used in the Metropolis criterion dictating swap probabilities. -Perform X swaps of atoms of one type with atoms of another type +Perform :math:`X` swaps of atoms of one type with atoms of another type according to a Monte Carlo probability. Swap candidates must be in the fix group, must be in the region (if specified), and must be of one of the listed types. Swaps are attempted between candidates that are @@ -57,7 +57,7 @@ atoms. Swaps are not attempted between atoms of the same type since nothing would happen. All atoms in the simulation domain can be moved using regular time -integration displacements, e.g. via :doc:`fix nvt `, resulting +integration displacements (e.g., via :doc:`fix nvt `), resulting in a hybrid MC+MD simulation. A smaller-than-usual timestep size may be needed when running such a hybrid simulation, especially if the swapped atoms are not well equilibrated. @@ -83,9 +83,8 @@ canonical ensemble, the composition of the system can change. Note that when using *semi-grand*, atoms in the fix group whose type is not listed in the *types* keyword are ineligible for attempted conversion. An attempt is made to switch the selected atom (if -eligible) to one of the other listed types with equal -probability. Acceptance of each attempt depends upon the Metropolis -criterion. +eligible) to one of the other listed types with equal probability. +Acceptance of each attempt depends upon the Metropolis criterion. The *mu* keyword allows users to specify chemical potentials. This is required and allowed only when using *semi-grand*\ . All chemical @@ -97,8 +96,8 @@ amount will have no effect on the simulation. This command may optionally use the *region* keyword to define swap volume. The specified region must have been previously defined with a -:doc:`region ` command. It must be defined with side = *in*\ -. Swap attempts occur only between atoms that are both within the +:doc:`region ` command. It must be defined with side = *in*\ . +Swap attempts occur only between atoms that are both within the specified region. Swaps are not otherwise attempted. You should ensure you do not swap atoms belonging to a molecule, or @@ -147,7 +146,7 @@ Restart, fix_modify, output, run start/stop, minimize info This fix writes the state of the fix to :doc:`binary restart files `. This includes information about the random number generator seed, the next timestep for MC exchanges, the number of -exchange attempts and successes etc. See the :doc:`read_restart +exchange attempts and successes, etc. See the :doc:`read_restart ` command for info on how to re-specify a fix in an input script that reads a restart file, so that the operation of the fix continues in an uninterrupted fashion. @@ -168,7 +167,7 @@ the following global cumulative quantities: * 1 = swap attempts * 2 = swap accepts -The vector values calculated by this fix are "extensive". +The vector values calculated by this fix are "extensive." No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. This fix is not invoked during diff --git a/doc/src/fix_ave_atom.rst b/doc/src/fix_ave_atom.rst index 63952a291f..1c483e75e1 100644 --- a/doc/src/fix_ave_atom.rst +++ b/doc/src/fix_ave_atom.rst @@ -6,7 +6,7 @@ fix ave/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID ave/atom Nevery Nrepeat Nfreq value1 value2 ... @@ -41,7 +41,9 @@ Description Use one or more per-atom vectors as inputs every few timesteps, and average them atom by atom over longer timescales. The resulting -per-atom averages can be used by other :doc:`output commands ` such as the :doc:`fix ave/chunk ` or :doc:`dump custom ` commands. +per-atom averages can be used by other :doc:`output commands ` +such as the :doc:`fix ave/chunk ` or :doc:`dump custom ` +commands. The group specified with the command means only atoms within the group have their averages computed. Results are set to 0.0 for atoms not in @@ -53,7 +55,8 @@ component) or can be the result of a :doc:`compute ` or :doc:`variable `. In the latter cases, the compute, fix, or variable must produce a per-atom vector, not a global quantity or local quantity. If you wish to time-average global quantities from a -compute, fix, or variable, then see the :doc:`fix ave/time ` command. +compute, fix, or variable, then see the :doc:`fix ave/time ` +command. Each per-atom value of each input vector is averaged independently. @@ -66,18 +69,18 @@ per-atom vectors. Note that for values from a compute or fix, the bracketed index I can be specified using a wildcard asterisk with the index to effectively -specify multiple values. This takes the form "\*" or "\*n" or "n\*" or -"m\*n". If N = the size of the vector (for *mode* = scalar) or the +specify multiple values. This takes the form "\*" or "\*n" or "m\*" or +"m\*n." If :math:`N` is the size of the vector (for *mode* = scalar) or the number of columns in the array (for *mode* = vector), then an asterisk -with no numeric values means all indices from 1 to N. A leading +with no numeric values means all indices from 1 to :math:`N`. A leading asterisk means all indices from 1 to n (inclusive). A trailing -asterisk means all indices from n to N (inclusive). A middle asterisk +asterisk means all indices from m to :math:`N` (inclusive). A middle asterisk means all indices from m to n (inclusive). Using a wildcard is the same as if the individual columns of the array -had been listed one by one. E.g. these 2 fix ave/atom commands are +had been listed one by one. For example, these two fix ave/atom commands are equivalent, since the :doc:`compute stress/atom ` -command creates a per-atom array with 6 columns: +command creates a per-atom array with six columns: .. code-block:: LAMMPS @@ -96,54 +99,58 @@ that are a multiple of *Nfreq*\ . The average is over *Nrepeat* quantities, computed in the preceding portion of the simulation every *Nevery* timesteps. *Nfreq* must be a multiple of *Nevery* and *Nevery* must be non-zero even if *Nrepeat* is 1. Also, the timesteps -contributing to the average value cannot overlap, -i.e. Nrepeat\*Nevery can not exceed Nfreq. +contributing to the average value cannot overlap; +that is, :math:`N_\text{repeat} N_\text{every}` cannot exceed +:math:`N_\text{freq}`. -For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on -timesteps 90,92,94,96,98,100 will be used to compute the final average -on timestep 100. Similarly for timesteps 190,192,194,196,198,200 on -timestep 200, etc. +For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and +:math:`N_\text{freq}=100`, then values on timesteps 90, 92, 94, 96, 98, and 100 +will be used to compute the final average on time step 100. Similarly for +timesteps 190, 192, 194, 196, 198, and 200 on time step 200, etc. ---------- -The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are -self-explanatory. Note that other atom attributes can be used as -inputs to this fix by using the :doc:`compute property/atom ` command and then specifying -an input value from that compute. +The atom attribute values (*x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, and +*fz*) are self-explanatory. Note that other atom attributes can be used as +inputs to this fix by using the +:doc:`compute property/atom ` command and then +specifying an input value from that compute. .. note:: - The x,y,z attributes are values that are re-wrapped inside the - periodic box whenever an atom crosses a periodic boundary. Thus if - you time average an atom that spends half its time on either side of + The *x*,*y*,*z* attributes are values that are re-wrapped inside the + periodic box whenever an atom crosses a periodic boundary. Thus, if + you time-average an atom that spends half of its time on either side of the periodic box, you will get a value in the middle of the box. If this is not what you want, consider averaging unwrapped coordinates, - which can be provided by the :doc:`compute property/atom ` command via its xu,yu,zu - attributes. + which can be provided by the + :doc:`compute property/atom ` + command via its *xu*, *yu*, and *zu* attributes. If a value begins with "c\_", a compute ID must follow which has been previously defined in the input script. If no bracketed term is appended, the per-atom vector calculated by the compute is used. If a -bracketed term containing an index I is appended, the Ith column of -the per-atom array calculated by the compute is used. Users can also -write code for their own compute styles and :doc:`add them to LAMMPS `. See the discussion above for how I can +bracketed term containing an index :math:`I` is appended, the +:math:`I^\text{th}` column of the per-atom array calculated by the compute is +used. Users can also write code for their own compute styles and +:doc:`add them to LAMMPS `. See the discussion above for how I can be specified with a wildcard asterisk to effectively specify multiple values. -If a value begins with "f\_", a fix ID must follow which has been -previously defined in the input script. If no bracketed term is -appended, the per-atom vector calculated by the fix is used. If a -bracketed term containing an index I is appended, the Ith column of -the per-atom array calculated by the fix is used. Note that some -fixes only produce their values on certain timesteps, which must be -compatible with *Nevery*, else an error will result. Users can also -write code for their own fix styles and :doc:`add them to LAMMPS `. See the discussion above for how I can be -specified with a wildcard asterisk to effectively specify multiple -values. +If a value begins with "f\_," a fix ID must follow which has been previously +defined in the input script. If no bracketed term is appended, the per-atom +vector calculated by the fix is used. If a bracketed term containing an index +:math:`I` is appended, the :math:`I^\text{th}` column of the per-atom array +calculated by the fix is used. Note that some fixes only produce their values +on certain timesteps, which must be compatible with *Nevery*, else an error +will result. Users can also write code for their own fix styles and +:doc:`add them to LAMMPS `. See the discussion above for how I can be +specified with a wildcard asterisk to effectively specify multiple values. If a value begins with "v\_", a variable name must follow which has -been previously defined in the input script as an :doc:`atom-style variable ` Variables of style *atom* can reference -thermodynamic keywords, or invoke other computes, fixes, or variables +been previously defined in the input script as an +:doc:`atom-style variable `. Variables of style *atom* can reference +thermodynamic keywords or invoke other computes, fixes, or variables when they are evaluated, so this is a very general means of generating per-atom quantities to time average. @@ -152,9 +159,11 @@ per-atom quantities to time average. Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options -are relevant to this fix. No global scalar or vector quantities are -stored by this fix for access by various :doc:`output commands `. +No information about this fix is written to +:doc:`binary restart files `. None of the +:doc:`fix_modify ` options are relevant to this fix. +No global scalar or vector quantities are stored by this fix for access by +various :doc:`output commands `. This fix produces a per-atom vector or array which can be accessed by various :doc:`output commands `. A vector is produced if @@ -164,7 +173,8 @@ per-atom values can only be accessed on timesteps that are multiples of *Nfreq* since that is when averaging is performed. No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. Restrictions """""""""""" @@ -173,7 +183,8 @@ Restrictions Related commands """""""""""""""" -:doc:`compute `, :doc:`fix ave/histo `, :doc:`fix ave/chunk `, :doc:`fix ave/time `, +:doc:`compute `, :doc:`fix ave/histo `, +:doc:`fix ave/chunk `, :doc:`fix ave/time `, :doc:`variable `, Default diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst index bd25ea6649..2ea3bce905 100644 --- a/doc/src/fix_ave_chunk.rst +++ b/doc/src/fix_ave_chunk.rst @@ -143,19 +143,19 @@ produce global quantities. Note that for values from a compute or fix, the bracketed index I can be specified using a wildcard asterisk with the index to effectively -specify multiple values. This takes the form "\*" or "\*n" or "n\*" or -"m\*n". If N = the size of the vector (for *mode* = scalar) or the +specify multiple values. This takes the form "\*" or "\*n" or "m\*" or +"m\*n". If :math:`N` is the size of the vector (for *mode* = scalar) or the number of columns in the array (for *mode* = vector), then an asterisk -with no numeric values means all indices from 1 to N. A leading +with no numeric values means all indices from 1 to :math:`N`. A leading asterisk means all indices from 1 to n (inclusive). A trailing -asterisk means all indices from n to N (inclusive). A middle asterisk +asterisk means all indices from m to :math:`N` (inclusive). A middle asterisk means all indices from m to n (inclusive). Using a wildcard is the same as if the individual columns of the array -had been listed one by one. E.g. these 2 fix ave/chunk commands are +had been listed one by one. For example, these two fix ave/chunk commands are equivalent, since the :doc:`compute property/atom ` command creates, in this case, a per-atom -array with 3 columns: +array with three columns: .. code-block:: LAMMPS @@ -178,25 +178,26 @@ array with 3 columns: ---------- The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what -timesteps the input values will be accessed and contribute to the -average. The final averaged quantities are generated on timesteps +time steps the input values will be accessed and contribute to the +average. The final averaged quantities are generated on time steps that are a multiples of *Nfreq*\ . The average is over *Nrepeat* quantities, computed in the preceding portion of the simulation every -*Nevery* timesteps. *Nfreq* must be a multiple of *Nevery* and -*Nevery* must be non-zero even if *Nrepeat* is 1. Also, the timesteps -contributing to the average value cannot overlap, i.e. Nrepeat\*Nevery -can not exceed Nfreq. +*Nevery* time steps. *Nfreq* must be a multiple of *Nevery* and +*Nevery* must be non-zero even if *Nrepeat* is 1. Also, the time steps +contributing to the average value cannot overlap (i.e., +:math:`N_\text{repeat}N_\text{every}` cannot exceed :math:`N_\text{freq}`). -For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on -timesteps 90,92,94,96,98,100 will be used to compute the final average -on timestep 100. Similarly for timesteps 190,192,194,196,198,200 on -timestep 200, etc. If Nrepeat=1 and Nfreq = 100, then no time -averaging is done; values are simply generated on timesteps -100,200,etc. +For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and +:math:`N_\text{freq}=100`, then values on +time steps 90, 92, 94, 96, 98, 100 will be used to compute the final average +on time step 100. Similarly for time steps 190, 192, 194, 196, 198, 200 on +time step 200, etc. If :math:`N_\text{repeat}=1` and +:math:`N_\text{freq} = 100`, then no time averaging is done; values are simply +generated on time steps 100, 200, etc. Each input value can also be averaged over the atoms in each chunk. -The way the averaging is done across the *Nrepeat* timesteps to -produce output on the *Nfreq* timesteps, and across multiple *Nfreq* +The way the averaging is done across the *Nrepeat* time steps to +produce output on the *Nfreq* time steps, and across multiple *Nfreq* outputs, is determined by the *norm* and *ave* keyword settings, as discussed below. @@ -218,52 +219,53 @@ discussed below. window, which can affect which atoms are discarded if the simulation box size changes. If its *units* keyword is set to *reduced*, then the number of bins *Nchunk* will still be fixed, - but the size of each bin can vary at each timestep if the - simulation box size changes, e.g. for an NPT simulation. + but the size of each bin can vary at each time step if the + simulation box size changes (e.g., for an NPT simulation). ---------- -The atom attribute values (vx,vy,vz,fx,fy,fz,mass) are +The atom attribute values (*vx*, *vy*, *vz*, *fx*, *fy*, *fz*, *mass*) are self-explanatory. As noted above, any other atom attributes can be used as input values to this fix by using the :doc:`compute property/atom ` command and then specifying an input value from that compute. The *density/number* value means the number density is computed for -each chunk, i.e. number/volume. The *density/mass* value means the -mass density is computed for each chunk, i.e. total-mass/volume. The -output values are in units of 1/volume or density (mass/volume). See +each chunk (i.e., number/volume). The *density/mass* value means the +mass density is computed for each chunk (i.e., total-mass/volume). The +output values are in units of 1/volume or mass density (mass/volume). See the :doc:`units ` command page for the definition of density -for each choice of units, e.g. gram/cm\^3. If the chunks defined by +for each choice of units (e.g., g/cm\ :math:`^3`). If the chunks defined by the :doc:`compute chunk/atom ` command are spatial -bins, the volume is the bin volume. Otherwise it is the volume of the +bins, the volume is the bin volume. Otherwise, it is the volume of the entire simulation box. -The *temp* value means the temperature is computed for each chunk, by -the formula +The *temp* value means the temperature is computed for each chunk, +by the formula .. math:: \text{KE} = \frac{\text{DOF}}{2} k_B T, -where KE = total kinetic energy of the chunk of atoms (sum of -:math:`\frac{1}{2} m v^2`), DOF = the total number of degrees of freedom -for all atoms in the chunk, :math:`k_B` = Boltzmann constant, and -:math:`T` = temperature. +where KE is the total kinetic energy of the chunk of atoms (sum of +:math:`\frac{1}{2} m v^2`), DOF is the the total number of degrees of freedom +for all atoms in the chunk, :math:`k_B` is the Boltzmann constant, and +:math:`T` is the absolute temperature. -The DOF is calculated as N\*adof + cdof, where N = number of atoms in -the chunk, adof = degrees of freedom per atom, and cdof = degrees of -freedom per chunk. By default adof = 2 or 3 = dimensionality of -system, as set via the :doc:`dimension ` command, and cdof = -0.0. This gives the usual formula for temperature. +The DOF is calculated as :math:`N`\ \*adof + cdof, where :math:`N` is the +number of atoms in the chunk, adof is the number of degrees of freedom per +atom, and cdof is the number of degrees of freedom per chunk. By default, +adof = 2 or 3 = dimensionality of system, +as set via the :doc:`dimension ` command, and cdof = 0.0. +This gives the usual formula for temperature. Note that currently this temperature only includes translational degrees of freedom for each atom. No rotational degrees of freedom -are included for finite-size particles. Also no degrees of freedom +are included for finite-size particles. Also, no degrees of freedom are subtracted for any velocity bias or constraints that are applied, -such as :doc:`compute temp/partial `, or -:doc:`fix shake ` or :doc:`fix rigid `. This is -because those degrees of freedom (e.g. a constrained bond) could apply +such as :doc:`compute temp/partial `, +:doc:`fix shake `, or :doc:`fix rigid `. This is +because those degrees of freedom (e.g., a constrained bond) could apply to sets of atoms that are both included and excluded from a specific chunk, and hence the concept is somewhat ill-defined. In some cases, you can use the *adof* and *cdof* keywords to adjust the calculated @@ -279,7 +281,7 @@ Note that the per-chunk temperature calculated by this fix and the different. The compute calculates the temperature for each chunk for a single snapshot. This fix can do that but can also time average those values over many snapshots, or it can compute a temperature as -if the atoms in the chunk on different timesteps were collected +if the atoms in the chunk on different time steps were collected together as one set of atoms to calculate their temperature. The compute allows the center-of-mass velocity of each chunk to be subtracted before calculating the temperature; this fix does not. @@ -289,8 +291,8 @@ previously defined in the input script. If no bracketed integer is appended, the per-atom vector calculated by the compute is used. If a bracketed integer is appended, the Ith column of the per-atom array calculated by the compute is used. Users can also write code for -their own compute styles and :doc:`add them to LAMMPS `. See -the discussion above for how I can be specified with a wildcard +their own compute styles and :doc:`add them to LAMMPS `. +See the discussion above for how I can be specified with a wildcard asterisk to effectively specify multiple values. If a value begins with "f\_", a fix ID must follow which has been @@ -298,7 +300,7 @@ previously defined in the input script. If no bracketed integer is appended, the per-atom vector calculated by the fix is used. If a bracketed integer is appended, the Ith column of the per-atom array calculated by the fix is used. Note that some fixes only produce -their values on certain timesteps, which must be compatible with +their values on certain time steps, which must be compatible with *Nevery*, else an error results. Users can also write code for their own fix styles and :doc:`add them to LAMMPS `. See the discussion above for how I can be specified with a wildcard asterisk @@ -317,16 +319,16 @@ Additional optional keywords also affect the operation of this fix and its outputs. The *norm* keyword affects how averaging is done for the per-chunk -values that are output every *Nfreq* timesteps. +values that are output every *Nfreq* time steps. It the *norm* setting is *all*, which is the default, a chunk value is summed over all atoms in all *Nrepeat* samples, as is the count of atoms in the chunk. The averaged output value for the chunk on the -*Nfreq* timesteps is Total-sum / Total-count. In other words it is an +*Nfreq* time steps is Total-sum / Total-count. In other words it is an average over atoms across the entire *Nfreq* timescale. For the *density/number* and *density/mass* values, the volume (bin volume or system volume) used in the final normalization will be the volume at -the final *Nfreq* timestep. For the *temp* values, degrees of freedom +the final *Nfreq* time step. For the *temp* values, degrees of freedom and kinetic energy are summed separately across the entire *Nfreq* timescale, and the output value is calculated by dividing those two sums. @@ -334,9 +336,9 @@ sums. If the *norm* setting is *sample*, the chunk value is summed over atoms for each sample, as is the count, and an "average sample value" is computed for each sample, i.e. Sample-sum / Sample-count. The -output value for the chunk on the *Nfreq* timesteps is the average of -the *Nrepeat* "average sample values", i.e. the sum of *Nrepeat* -"average sample values" divided by *Nrepeat*\ . In other words it is an +output value for the chunk on the *Nfreq* time steps is the average of +the *Nrepeat* "average sample values" (i.e., the sum of *Nrepeat* +"average sample values" divided by *Nrepeat*\ ). In other words, it is an average of an average. For the *density/number* and *density/mass* values, the volume (bin volume or system volume) used in the per-sample normalization will be the current volume at each sampling @@ -348,8 +350,8 @@ values" are "summed sample values". A summed sample value is simply the chunk value summed over atoms in the sample, without dividing by the number of atoms in the sample. The output value for the chunk on the *Nfreq* timesteps is the average of the *Nrepeat* "summed sample -values", i.e. the sum of *Nrepeat* "summed sample values" divided by -*Nrepeat*\ . For the *density/number* and *density/mass* values, the +values" (i.e., the sum of *Nrepeat* "summed sample values" divided by +*Nrepeat*\ ). For the *density/number* and *density/mass* values, the volume (bin volume or system volume) used in the per-sample sum normalization will be the current volume at each sampling step. @@ -360,8 +362,7 @@ command or written to a file. If the *ave* setting is *one*, which is the default, then the chunk values produced on timesteps that are multiples of *Nfreq* are -independent of each other; they are output as-is without further -averaging. +independent of each other; they are output as-is without further averaging. If the *ave* setting is *running*, then the chunk values produced on timesteps that are multiples of *Nfreq* are summed and averaged in a @@ -369,48 +370,49 @@ cumulative sense before being output. Each output chunk value is thus the average of the chunk value produced on that timestep with all preceding values for the same chunk. This running average begins when the fix is defined; it can only be restarted by deleting the fix via -the :doc:`unfix ` command, or re-defining the fix by -re-specifying it. +the :doc:`unfix ` command, or re-defining the fix by re-specifying it. If the *ave* setting is *window*, then the chunk values produced on timesteps that are multiples of *Nfreq* are summed and averaged within -a moving "window" of time, so that the last M values for the same -chunk are used to produce the output. E.g. if M = 3 and Nfreq = 1000, -then the output on step 10000 will be the average of the individual -chunk values on steps 8000,9000,10000. Outputs on early steps will -average over less than M values if they are not available. +a moving "window" of time, so that the last :math:`M` values for the same +chunk are used to produce the output. For example, if :math:`M = 3` and +:math:`N_\text{freq} = 1000`, then the output on step 10000 will be the average +of the individual chunk values on steps 8000,9000,10000. Outputs on early +steps will average over less than :math:`M` values if they are not available. The *bias* keyword specifies the ID of a temperature compute that -removes a "bias" velocity from each atom, specified as *bias-ID*\ . It -is only used when the *temp* value is calculated, to compute the +removes a "bias" velocity from each atom, specified as *bias-ID*\ . +It is only used when the *temp* value is calculated, to compute the thermal temperature of each chunk after the translational kinetic -energy components have been altered in a prescribed way, e.g. to -remove a flow velocity profile. See the doc pages for individual -computes that calculate a temperature to see which ones implement a -bias. +energy components have been altered in a prescribed way, (e.g., to +remove a flow velocity profile). See the doc pages for individual +computes that calculate a temperature to see which ones implement a bias. The *adof* and *cdof* keywords define the values used in the degree of freedom (DOF) formula described above for temperature calculation for each chunk. They are only used when the *temp* value is calculated. They can be used to calculate a more appropriate -temperature for some kinds of chunks. Here are 3 examples: +temperature for some kinds of chunks. Here are three examples: If spatially binned chunks contain some number of water molecules and :doc:`fix shake ` is used to make each molecule rigid, then -you could calculate a temperature with 6 degrees of freedom (DOF) (3 -translational, 3 rotational) per molecule by setting *adof* to 2.0. +you could calculate a temperature with 6 degrees of freedom (DOF) (three +translational, three rotational) per molecule by setting *adof* to 2.0. If :doc:`compute temp/partial ` is used with the -*bias* keyword to only allow the x component of velocity to contribute +*bias* keyword to only allow the :math:`x` component of velocity to contribute to the temperature, then *adof* = 1.0 would be appropriate. If each chunk consists of a large molecule, with some number of its bonds constrained by :doc:`fix shake ` or the entire molecule by :doc:`fix rigid/small `, *adof* = 0.0 and *cdof* could be set to the remaining degrees of freedom for the entire molecule -(entire chunk in this case), e.g. 6 for 3d, or 3 for 2d, for a rigid +(entire chunk in this case), that is, 6 for 3d or 3 for 2d for a rigid molecule. +.. + FIXME need to make *Nfreq* vs. :math:`N_\text{freq}` consistent. + The *file* keyword allows a filename to be specified. Every *Nfreq* timesteps, a section of chunk info will be written to a text file in the following format. A line with the timestep and number of chunks From 51f9972f83ecdc6a562129bc20dc460e4ab71ae8 Mon Sep 17 00:00:00 2001 From: Karl Hammond Date: Thu, 1 Sep 2022 22:09:03 -0500 Subject: [PATCH 34/71] Math and other edits to several fix style doc pages --- doc/src/fix_atom_swap.rst | 6 +- doc/src/fix_ave_atom.rst | 45 ++--- doc/src/fix_ave_chunk.rst | 209 +++++++++++------------ doc/src/fix_ave_correlate.rst | 307 ++++++++++++++++++---------------- 4 files changed, 295 insertions(+), 272 deletions(-) diff --git a/doc/src/fix_atom_swap.rst b/doc/src/fix_atom_swap.rst index 5948f675c2..d6779925a5 100644 --- a/doc/src/fix_atom_swap.rst +++ b/doc/src/fix_atom_swap.rst @@ -45,7 +45,7 @@ Description """"""""""" This fix performs Monte Carlo swaps of atoms of one given atom type -with atoms of the other given atom types. The specified T is used in +with atoms of the other given atom types. The specified :math:`T` is used in the Metropolis criterion dictating swap probabilities. Perform :math:`X` swaps of atoms of one type with atoms of another type @@ -122,7 +122,7 @@ Since this fix computes total potential energies before and after proposed swaps, so even complicated potential energy calculations are OK, including the following: -* long-range electrostatics (kspace) +* long-range electrostatics (:math:`k`-space) * many body pair styles * hybrid pair styles * eam pair styles @@ -136,7 +136,7 @@ include: :doc:`efield `, :doc:`gravity `, `, :doc:`temp/rescale `, and :doc:`wall fixes `. For that energy to be included in the total potential energy of the system (the quantity used when -performing GCMC moves), you MUST enable the :doc:`fix_modify +performing GCMC moves), you **must** enable the :doc:`fix_modify ` *energy* option for that fix. The doc pages for individual :doc:`fix ` commands specify if this should be done. diff --git a/doc/src/fix_ave_atom.rst b/doc/src/fix_ave_atom.rst index 1c483e75e1..711aa653e4 100644 --- a/doc/src/fix_ave_atom.rst +++ b/doc/src/fix_ave_atom.rst @@ -92,16 +92,16 @@ command creates a per-atom array with six columns: ---------- -The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what -timesteps the input values will be used in order to contribute to the -average. The final averaged quantities are generated on timesteps -that are a multiple of *Nfreq*\ . The average is over *Nrepeat* -quantities, computed in the preceding portion of the simulation every -*Nevery* timesteps. *Nfreq* must be a multiple of *Nevery* and -*Nevery* must be non-zero even if *Nrepeat* is 1. Also, the timesteps -contributing to the average value cannot overlap; -that is, :math:`N_\text{repeat} N_\text{every}` cannot exceed -:math:`N_\text{freq}`. +The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}` +arguments specify on what timesteps the input values will be used in order to +contribute to the average. The final averaged quantities are generated on +timesteps that are a multiple of :math:`N_\text{freq}`\ . The average is over +:math:`N_\text{repeat}` quantities, computed in the preceding portion of the +simulation every :math:`N_\text{every}` timesteps. :math:`N_\text{freq}` must +be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be +non-zero even if :math:`N_\text{repeat}` is 1. Also, the timesteps +contributing to the average value cannot overlap; that is, +:math:`N_\text{repeat} N_\text{every}` cannot exceed :math:`N_\text{freq}`. For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and :math:`N_\text{freq}=100`, then values on timesteps 90, 92, 94, 96, 98, and 100 @@ -118,8 +118,8 @@ specifying an input value from that compute. .. note:: - The *x*,*y*,*z* attributes are values that are re-wrapped inside the - periodic box whenever an atom crosses a periodic boundary. Thus, if + The *x*\ , *y*\ , and *z* attributes are values that are re-wrapped inside + the periodic box whenever an atom crosses a periodic boundary. Thus, if you time-average an atom that spends half of its time on either side of the periodic box, you will get a value in the middle of the box. If this is not what you want, consider averaging unwrapped coordinates, @@ -127,27 +127,28 @@ specifying an input value from that compute. :doc:`compute property/atom ` command via its *xu*, *yu*, and *zu* attributes. -If a value begins with "c\_", a compute ID must follow which has been +If a value begins with "c\_," a compute ID must follow which has been previously defined in the input script. If no bracketed term is appended, the per-atom vector calculated by the compute is used. If a bracketed term containing an index :math:`I` is appended, the :math:`I^\text{th}` column of the per-atom array calculated by the compute is used. Users can also write code for their own compute styles and -:doc:`add them to LAMMPS `. See the discussion above for how I can -be specified with a wildcard asterisk to effectively specify multiple -values. +:doc:`add them to LAMMPS `. See the discussion above for how +:math:`I` can be specified with a wildcard asterisk to effectively specify +multiple values. If a value begins with "f\_," a fix ID must follow which has been previously defined in the input script. If no bracketed term is appended, the per-atom vector calculated by the fix is used. If a bracketed term containing an index :math:`I` is appended, the :math:`I^\text{th}` column of the per-atom array calculated by the fix is used. Note that some fixes only produce their values -on certain timesteps, which must be compatible with *Nevery*, else an error -will result. Users can also write code for their own fix styles and -:doc:`add them to LAMMPS `. See the discussion above for how I can be -specified with a wildcard asterisk to effectively specify multiple values. +on certain timesteps, which must be compatible with :math:`N_\text{every}`, +else an error will result. Users can also write code for their own fix styles +and :doc:`add them to LAMMPS `. See the discussion above for how +:math:`I` can be specified with a wildcard asterisk to effectively specify +multiple values. -If a value begins with "v\_", a variable name must follow which has +If a value begins with "v\_," a variable name must follow which has been previously defined in the input script as an :doc:`atom-style variable `. Variables of style *atom* can reference thermodynamic keywords or invoke other computes, fixes, or variables @@ -170,7 +171,7 @@ various :doc:`output commands `. A vector is produced if only a single quantity is averaged by this fix. If two or more quantities are averaged, then an array of values is produced. The per-atom values can only be accessed on timesteps that are multiples -of *Nfreq* since that is when averaging is performed. +of :math:`N_\text{freq}` since that is when averaging is performed. No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. This fix is not invoked during diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst index 2ea3bce905..a014e587eb 100644 --- a/doc/src/fix_ave_chunk.rst +++ b/doc/src/fix_ave_chunk.rst @@ -6,7 +6,7 @@ fix ave/chunk command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID ave/chunk Nevery Nrepeat Nfreq chunkID value1 value2 ... keyword args ... @@ -165,25 +165,27 @@ array with three columns: .. note:: - This fix works by creating an array of size *Nchunk* by Nvalues - on each processor. *Nchunk* is the number of chunks which is defined - by the :doc:`compute chunk/atom ` command. - Nvalues is the number of input values specified. Each processor loops - over its atoms, tallying its values to the appropriate chunk. Then - the entire array is summed across all processors. This means that - using a large number of chunks will incur an overhead in memory and + This fix works by creating an array of size + :math:`N_\text{chunk} \times N_\text{values}` on each processor. + :math:`N_\text{chunk}` is the number of chunks, which is defined by the + :doc:`compute chunk/atom ` command. + :math:`N_\text{values}` is the number of input values specified. + Each processor loops over its atoms, tallying its values to the appropriate + chunk. Then the entire array is summed across all processors. This means + that using a large number of chunks will incur an overhead in memory and computational cost (summing across processors), so be careful to define a reasonable number of chunks. ---------- -The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what -time steps the input values will be accessed and contribute to the -average. The final averaged quantities are generated on time steps -that are a multiples of *Nfreq*\ . The average is over *Nrepeat* -quantities, computed in the preceding portion of the simulation every -*Nevery* time steps. *Nfreq* must be a multiple of *Nevery* and -*Nevery* must be non-zero even if *Nrepeat* is 1. Also, the time steps +The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}` +arguments specify on what time steps the input values will be accessed and +contribute to the average. The final averaged quantities are generated on time +steps that are a multiples of :math:`N_\text{freq}`\ . The average is over +:math:`N_\text{repeat}` quantities, computed in the preceding portion of the +simulation every :math:`N_\text{every}` time steps. :math:`N_\text{freq}` +must be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be +non-zero even if :math:`N_\text{repeat} = 1`\ . Also, the time steps contributing to the average value cannot overlap (i.e., :math:`N_\text{repeat}N_\text{every}` cannot exceed :math:`N_\text{freq}`). @@ -196,30 +198,30 @@ time step 200, etc. If :math:`N_\text{repeat}=1` and generated on time steps 100, 200, etc. Each input value can also be averaged over the atoms in each chunk. -The way the averaging is done across the *Nrepeat* time steps to -produce output on the *Nfreq* time steps, and across multiple *Nfreq* -outputs, is determined by the *norm* and *ave* keyword settings, as -discussed below. +The way the averaging is done across the :math:`N_\text{repeat}` time steps to +produce output on the :math:`N_\text{freq}` time steps, and across multiple +:math:`N_\text{freq}` outputs, is determined by the *norm* and *ave* keyword +settings, as discussed below. .. note:: - To perform per-chunk averaging within a *Nfreq* time window, the - number of chunks *Nchunk* defined by the :doc:`compute chunk/atom - ` command must remain constant. If the *ave* - keyword is set to *running* or *window* then *Nchunk* must remain - constant for the duration of the simulation. This fix forces the - chunk/atom compute specified by chunkID to hold *Nchunk* constant - for the appropriate time windows, by not allowing it to - re-calculate *Nchunk*, which can also affect how it assigns chunk - IDs to atoms. This is particularly important to understand if the - chunks defined by the :doc:`compute chunk/atom + To perform per-chunk averaging within a :math:`N_\text{freq}` time window, + the number of chunks :math:`N_\text{chunk}` defined by the + :doc:`compute chunk/atom ` command must remain + constant. If the *ave* keyword is set to *running* or *window* then + :math:`N_\text{chunk}` must remain constant for the duration of the + simulation. This fix forces the chunk/atom compute specified by chunkID to + hold :math:`N_\text{chunk}` constant for the appropriate time windows, + by not allowing it to re-calculate :math:`N_\text{chunk}`, which can also + affect how it assigns chunk IDs to atoms. This is particularly important to + understand if the chunks defined by the :doc:`compute chunk/atom ` command are spatial bins. If its *units* keyword is set to *box* or *lattice*, then the number of bins - *Nchunk* and size of each bin will be fixed over the *Nfreq* time - window, which can affect which atoms are discarded if the - simulation box size changes. If its *units* keyword is set to - *reduced*, then the number of bins *Nchunk* will still be fixed, - but the size of each bin can vary at each time step if the + :math:`N_\text{chunk}` and size of each bin will be fixed over the + :math:`N_\text{freq}` time window, which can affect which atoms are + discarded if the simulation box size changes. If its *units* keyword is set + to *reduced*, then the number of bins :math:`N_\text{chunk}` will still be + fixed, but the size of each bin can vary at each time step if the simulation box size changes (e.g., for an NPT simulation). ---------- @@ -286,7 +288,7 @@ together as one set of atoms to calculate their temperature. The compute allows the center-of-mass velocity of each chunk to be subtracted before calculating the temperature; this fix does not. -If a value begins with "c\_", a compute ID must follow which has been +If a value begins with "c\_," a compute ID must follow which has been previously defined in the input script. If no bracketed integer is appended, the per-atom vector calculated by the compute is used. If a bracketed integer is appended, the Ith column of the per-atom array @@ -295,18 +297,18 @@ their own compute styles and :doc:`add them to LAMMPS `. See the discussion above for how I can be specified with a wildcard asterisk to effectively specify multiple values. -If a value begins with "f\_", a fix ID must follow which has been +If a value begins with "f\_," a fix ID must follow which has been previously defined in the input script. If no bracketed integer is appended, the per-atom vector calculated by the fix is used. If a bracketed integer is appended, the Ith column of the per-atom array calculated by the fix is used. Note that some fixes only produce their values on certain time steps, which must be compatible with -*Nevery*, else an error results. Users can also write code for their -own fix styles and :doc:`add them to LAMMPS `. See the +:math:`N_\text{every}`, else an error results. Users can also write code for +their own fix styles and :doc:`add them to LAMMPS `. See the discussion above for how I can be specified with a wildcard asterisk to effectively specify multiple values. -If a value begins with "v\_", a variable name must follow which has +If a value begins with "v\_," a variable name must follow which has been previously defined in the input script. Variables of style *atom* can reference thermodynamic keywords and various per-atom attributes, or invoke other computes, fixes, or variables when they @@ -319,72 +321,75 @@ Additional optional keywords also affect the operation of this fix and its outputs. The *norm* keyword affects how averaging is done for the per-chunk -values that are output every *Nfreq* time steps. +values that are output every :math:`N_\text{freq}` time steps. -It the *norm* setting is *all*, which is the default, a chunk value is -summed over all atoms in all *Nrepeat* samples, as is the count of +It the *norm* setting is *all*, which is the default, a chunk value is summed +over all atoms in all :math:`N_\text{repeat}` samples, as is the count of atoms in the chunk. The averaged output value for the chunk on the -*Nfreq* time steps is Total-sum / Total-count. In other words it is an -average over atoms across the entire *Nfreq* timescale. For the -*density/number* and *density/mass* values, the volume (bin volume or +:math:`N_\text{freq}` time steps is Total-sum / Total-count. In other words it +is an average over atoms across the entire :math:`N_\text{freq}` timescale. +For the *density/number* and *density/mass* values, the volume (bin volume or system volume) used in the final normalization will be the volume at -the final *Nfreq* time step. For the *temp* values, degrees of freedom -and kinetic energy are summed separately across the entire *Nfreq* -timescale, and the output value is calculated by dividing those two -sums. +the final :math:`N_\text{freq}` time step. For the *temp* values, degrees of +freedom and kinetic energy are summed separately across the entire +:math:`N_\text{freq}` timescale, and the output value is calculated by dividing +those two sums. If the *norm* setting is *sample*, the chunk value is summed over atoms for each sample, as is the count, and an "average sample value" -is computed for each sample, i.e. Sample-sum / Sample-count. The -output value for the chunk on the *Nfreq* time steps is the average of -the *Nrepeat* "average sample values" (i.e., the sum of *Nrepeat* -"average sample values" divided by *Nrepeat*\ ). In other words, it is an -average of an average. For the *density/number* and *density/mass* -values, the volume (bin volume or system volume) used in the -per-sample normalization will be the current volume at each sampling -step. +is computed for each sample (i.e., Sample-sum / Sample-count). The +output value for the chunk on the :math:`N_\text{freq}` time steps is the +average of the :math:`N_\text{repeat}` "average sample values" (i.e., the sum +of :math:`N_\text{repeat}` "average sample values" divided by +:math:`N_\text{repeat}`\ ). In other words, it is an average of an average. +For the *density/number* and *density/mass* values, the volume (bin volume or +system volume) used in the per-sample normalization will be the current volume +at each sampling step. If the *norm* setting is *none*, a similar computation as for the *sample* setting is done, except the individual "average sample -values" are "summed sample values". A summed sample value is simply +values" are "summed sample values." A summed sample value is simply the chunk value summed over atoms in the sample, without dividing by the number of atoms in the sample. The output value for the chunk on -the *Nfreq* timesteps is the average of the *Nrepeat* "summed sample -values" (i.e., the sum of *Nrepeat* "summed sample values" divided by -*Nrepeat*\ ). For the *density/number* and *density/mass* values, the +the :math:`N_\text{freq}` timesteps is the average of the +:math:`N_\text{repeat}` "summed sample values" (i.e., the sum of +:math:`N_\text{repeat}` "summed sample values" divided by +:math:`N_\text{repeat}`\ ). +For the *density/number* and *density/mass* values, the volume (bin volume or system volume) used in the per-sample sum normalization will be the current volume at each sampling step. The *ave* keyword determines how the per-chunk values produced every -*Nfreq* steps are averaged with values produced on previous steps that -were multiples of *Nfreq*, before they are accessed by another output -command or written to a file. +:math:`N_\text{freq}` steps are averaged with values produced on previous steps +that were multiples of :math:`N_\text{freq}`, before they are accessed by +another output command or written to a file. If the *ave* setting is *one*, which is the default, then the chunk -values produced on timesteps that are multiples of *Nfreq* are +values produced on timesteps that are multiples of :math:`N_\text{freq}` are independent of each other; they are output as-is without further averaging. If the *ave* setting is *running*, then the chunk values produced on -timesteps that are multiples of *Nfreq* are summed and averaged in a -cumulative sense before being output. Each output chunk value is thus +timesteps that are multiples of :math:`N_\text{freq}` are summed and averaged +in a cumulative sense before being output. Each output chunk value is thus the average of the chunk value produced on that timestep with all preceding values for the same chunk. This running average begins when the fix is defined; it can only be restarted by deleting the fix via the :doc:`unfix ` command, or re-defining the fix by re-specifying it. If the *ave* setting is *window*, then the chunk values produced on -timesteps that are multiples of *Nfreq* are summed and averaged within -a moving "window" of time, so that the last :math:`M` values for the same -chunk are used to produce the output. For example, if :math:`M = 3` and +timesteps that are multiples of :math:`N_\text{freq}` are summed and averaged +within a moving "window" of time, so that the last :math:`M` values for the +same chunk are used to produce the output. For example, if :math:`M = 3` and :math:`N_\text{freq} = 1000`, then the output on step 10000 will be the average -of the individual chunk values on steps 8000,9000,10000. Outputs on early -steps will average over less than :math:`M` values if they are not available. +of the individual chunk values on time steps 8000, 9000, and 10000. Outputs on +early steps will average over less than :math:`M` values if they are not +available. The *bias* keyword specifies the ID of a temperature compute that removes a "bias" velocity from each atom, specified as *bias-ID*\ . It is only used when the *temp* value is calculated, to compute the thermal temperature of each chunk after the translational kinetic -energy components have been altered in a prescribed way, (e.g., to +energy components have been altered in a prescribed way (e.g., to remove a flow velocity profile). See the doc pages for individual computes that calculate a temperature to see which ones implement a bias. @@ -396,7 +401,7 @@ temperature for some kinds of chunks. Here are three examples: If spatially binned chunks contain some number of water molecules and :doc:`fix shake ` is used to make each molecule rigid, then -you could calculate a temperature with 6 degrees of freedom (DOF) (three +you could calculate a temperature with six degrees of freedom (DOF) (three translational, three rotational) per molecule by setting *adof* to 2.0. If :doc:`compute temp/partial ` is used with the @@ -410,16 +415,13 @@ set to the remaining degrees of freedom for the entire molecule (entire chunk in this case), that is, 6 for 3d or 3 for 2d for a rigid molecule. -.. - FIXME need to make *Nfreq* vs. :math:`N_\text{freq}` consistent. - -The *file* keyword allows a filename to be specified. Every *Nfreq* -timesteps, a section of chunk info will be written to a text file in -the following format. A line with the timestep and number of chunks -is written. Then one line per chunk is written, containing the chunk -ID (1-Nchunk), an optional original ID value, optional coordinate -values for chunks that represent spatial bins, the number of atoms in -the chunk, and one or more calculated values. More explanation of the +The *file* keyword allows a filename to be specified. Every +:math:`N_\text{freq}` timesteps, a section of chunk info will be written to a +text file in the following format. A line with the timestep and number of +chunks is written. Then one line per chunk is written, containing the chunk +ID :math:`(1-N_\text{chunk}),` an optional original ID value, optional +coordinate values for chunks that represent spatial bins, the number of atoms +in the chunk, and one or more calculated values. More explanation of the optional values is given below. The number of values in each line corresponds to the number of values specified in the fix ave/chunk command. The number of atoms and the value(s) are summed or average @@ -432,10 +434,10 @@ output. This option can only be used with the *ave running* setting. The *format* keyword sets the numeric format of each value when it is printed to a file via the *file* keyword. Note that all values are floating point quantities. The default format is %g. You can specify -a higher precision if desired, e.g. %20.16g. +a higher precision if desired (e.g., %20.16g). The *title1* and *title2* and *title3* keywords allow specification of -the strings that will be printed as the first 3 lines of the output +the strings that will be printed as the first three lines of the output file, assuming the *file* keyword was used. LAMMPS uses default values for each of these, so they do not need to be specified. @@ -450,34 +452,33 @@ By default, these header lines are as follows: In the first line, ID and name are replaced with the fix-ID and group name. The second line describes the two values that are printed at the first of each section of output. In the third line the values are -replaced with the appropriate value names, e.g. fx or c_myCompute[2]. +replaced with the appropriate value names (e.g., *fx* or c_myCompute[2]). The words in parenthesis only appear with corresponding columns if the chunk style specified for the :doc:`compute chunk/atom ` command supports them. The OrigID column is only used if the *compress* keyword was set to *yes* for the :doc:`compute chunk/atom ` command. This means -that the original chunk IDs (e.g. molecule IDs) will have been +that the original chunk IDs (e.g., molecule IDs) will have been compressed to remove chunk IDs with no atoms assigned to them. Thus a compressed chunk ID of 3 may correspond to an original chunk ID or -molecule ID of -415. The OrigID column will list 415 for the third chunk. +molecule ID of 415. The OrigID column will list 415 for the third chunk. The CoordN columns only appear if a *binning* style was used in the :doc:`compute chunk/atom ` command. For *bin/1d*, *bin/2d*, and *bin/3d* styles the column values are the center point of the bin in the corresponding dimension. Just Coord1 is used for -*bin/1d*, Coord2 is added for *bin/2d*, Coord3 is added for *bin/3d*\ -. For *bin/sphere*, just Coord1 is used, and it is the radial +*bin/1d*, Coord2 is added for *bin/2d*, Coord3 is added for *bin/3d*\ . +For *bin/sphere*, just Coord1 is used, and it is the radial coordinate. For *bin/cylinder*, Coord1 and Coord2 are used. Coord1 is the radial coordinate (away from the cylinder axis), and coord2 is the coordinate along the cylinder axis. Note that if the value of the *units* keyword used in the :doc:`compute chunk/atom command ` is *box* or -*lattice*, the coordinate values will be in distance :doc:`units -`. If the value of the *units* keyword is *reduced*, the -coordinate values will be in unitless reduced units (0-1). This is +*lattice*, the coordinate values will be in distance :doc:`units `. +If the value of the *units* keyword is *reduced*, the +coordinate values will be in unitless reduced units (0--1). This is not true for the Coord1 value of style *bin/sphere* or *bin/cylinder* which both represent radial dimensions. Those values are always in distance :doc:`units `. @@ -493,20 +494,21 @@ relevant to this fix. This fix computes a global array of values which can be accessed by various :doc:`output commands `. The values can only be -accessed on timesteps that are multiples of *Nfreq* since that is when -averaging is performed. The global array has # of rows = the number -of chunks *Nchunk* as calculated by the specified :doc:`compute -chunk/atom ` command. The # of columns = -M+1+Nvalues, where M = 1 to 4, depending on whether the optional +accessed on timesteps that are multiples of :math:`N_\text{freq}`, since that +is when averaging is performed. The global array has # of rows = the number +of chunks :math:`N_\text{chunk}`, as calculated by the specified +:doc:`compute chunk/atom ` command. The # of columns is +:math:`M+1+N_\text{values}`, where :math:`M \in \{1,\dotsc,4\}`, +depending on whether the optional columns for OrigID and CoordN are used, as explained above. Following the optional columns, the next column contains the count of atoms in the chunk, and the remaining columns are the Nvalue quantities. When -the array is accessed with a row I that exceeds the current number of +the array is accessed with a row :math:`I` that exceeds the current number of chunks, than a 0.0 is returned by the fix instead of an error, since the number of chunks can vary as a simulation runs depending on how that value is computed by the compute chunk/atom command. -The array values calculated by this fix are treated as "intensive", +The array values calculated by this fix are treated as "intensive," since they are typically already normalized by the count of atoms in each chunk. @@ -521,7 +523,8 @@ Restrictions Related commands """""""""""""""" -:doc:`compute `, :doc:`fix ave/atom `, :doc:`fix ave/histo `, :doc:`fix ave/time `, +:doc:`compute `, :doc:`fix ave/atom `, +:doc:`fix ave/histo `, :doc:`fix ave/time `, :doc:`variable `, :doc:`fix ave/correlate ` Default diff --git a/doc/src/fix_ave_correlate.rst b/doc/src/fix_ave_correlate.rst index 6653b91d91..a5098af398 100644 --- a/doc/src/fix_ave_correlate.rst +++ b/doc/src/fix_ave_correlate.rst @@ -6,7 +6,7 @@ fix ave/correlate command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID ave/correlate Nevery Nrepeat Nfreq value1 value2 ... keyword args ... @@ -73,10 +73,12 @@ Description Use one or more global scalar values as inputs every few timesteps, calculate time correlations between them at varying time intervals, -and average the correlation data over longer timescales. The -resulting correlation values can be time integrated by -:doc:`variables ` or used by other :doc:`output commands ` such as :doc:`thermo_style custom `, and can also be written to a file. See the -:doc:`fix ave/correlate/long ` command for an +and average the correlation data over longer timescales. The resulting +correlation values can be time integrated by +:doc:`variables ` or used by other +:doc:`output commands ` such as +:doc:`thermo_style custom `, and can also be written to a file. +See the :doc:`fix ave/correlate/long ` command for an alternate method for computing correlation functions efficiently over very long time windows. @@ -89,9 +91,11 @@ Each listed value can be the result of a :doc:`compute ` or :doc:`variable `. In each case, the compute, fix, or variable must produce a global quantity, not a per-atom or local quantity. If you wish to spatial- or time-average or histogram per-atom quantities -from a compute, fix, or variable, then see the :doc:`fix ave/chunk `, :doc:`fix ave/atom `, or +from a compute, fix, or variable, then see the +:doc:`fix ave/chunk `, :doc:`fix ave/atom `, or :doc:`fix ave/histo ` commands. If you wish to convert a -per-atom quantity into a single global value, see the :doc:`compute reduce ` command. +per-atom quantity into a single global value, see the +:doc:`compute reduce ` command. The input values must be all scalars. What kinds of correlations between input values are calculated is determined by the @@ -110,16 +114,16 @@ be used, since they produce per-atom values. For input values from a compute or fix or variable , the bracketed index I can be specified using a wildcard asterisk with the index to effectively specify multiple values. This takes the form "\*" or -"\*n" or "n\*" or "m\*n". If N = the size of the vector, then an -asterisk with no numeric values means all indices from 1 to N. A +"\*n" or "m\*" or "m\*n". If :math:`N` is the size of the vector, then an +asterisk with no numeric values means all indices from 1 to :math:`N`. A leading asterisk means all indices from 1 to n (inclusive). A -trailing asterisk means all indices from n to N (inclusive). A middle -asterisk means all indices from m to n (inclusive). +trailing asterisk means all indices from m to :math:`N` (inclusive). +A middle asterisk means all indices from m to n (inclusive). Using a wildcard is the same as if the individual elements of the -vector had been listed one by one. E.g. these 2 fix ave/correlate -commands are equivalent, since the :doc:`compute pressure -` command creates a global vector with 6 values. +vector had been listed one by one. For example, the following two fix +ave/correlate commands are equivalent, since the :doc:`compute pressure +` command creates a global vector with six values: .. code-block:: LAMMPS @@ -139,151 +143,161 @@ commands are equivalent, since the :doc:`compute pressure ---------- -The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what -timesteps the input values will be used to calculate correlation data. -The input values are sampled every *Nevery* timesteps. The -correlation data for the preceding samples is computed on timesteps -that are a multiple of *Nfreq*\ . Consider a set of samples from some -initial time up to an output timestep. The initial time could be the -beginning of the simulation or the last output time; see the *ave* +The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}` +arguments specify on what timesteps the input values will be used to calculate +correlation data. The input values are sampled every :math:`N_\text{every}` +time steps. The correlation data for the preceding samples is computed on +time steps that are a multiple of :math:`N_\text{freq}`\ . Consider a set of +samples from some initial time up to an output timestep. The initial time +could be the beginning of the simulation or the last output time; see the *ave* keyword for options. For the set of samples, the correlation value -Cij is calculated as: +:math:`C_{ij}` is calculated as: -.. parsed-literal:: +.. math:: - Cij(delta) = ave(Vi(t)\*Vj(t+delta)) + C_{ij}(\Delta t) = \left\langle V_i(t) V_j(t+\Delta t)\right\rangle, -which is the correlation value between input values Vi and Vj, -separated by time delta. Note that the second value Vj in the pair is -always the one sampled at the later time. The ave() represents an -average over every pair of samples in the set that are separated by -time delta. The maximum delta used is of size (\ *Nrepeat*\ -1)\*\ *Nevery*\ . -Thus the correlation between a pair of input values yields *Nrepeat* -correlation datums: +which is the correlation value between input values :math:`V_i` and +:math:`V_j`, separated by time :math:`\Delta t`. Note that the second value +:math:`V_j` in the pair is always the one sampled at the later time. The +average is an average over every pair of samples in the set that are separated +by time :math:`\Delta t`. The maximum :math:`\Delta t` used is of size +:math:`(N_\text{repeat} - 1) N_\text{every}`\ . +Thus the correlation between a pair of input values yields +:math:`N_\text{repeat}` correlation data: -.. parsed-literal:: +.. math:: - Cij(0), Cij(Nevery), Cij(2\*Nevery), ..., Cij((Nrepeat-1)\*Nevery) + C_{ij}(0), C_{ij}(N_\text{every}), C_{ij}(2N_\text{every}), \dotsc, + C_{ij}\bigl((N_\text{repeat}-1) N_\text{every}\bigr) -For example, if Nevery=5, Nrepeat=6, and Nfreq=100, then values on -timesteps 0,5,10,15,...,100 will be used to compute the final averages -on timestep 100. Six averages will be computed: Cij(0), Cij(5), -Cij(10), Cij(15), Cij(20), and Cij(25). Cij(10) on timestep 100 will -be the average of 19 samples, namely Vi(0)\*Vj(10), Vi(5)\*Vj(15), -Vi(10)\*V j20), Vi(15)\*Vj(25), ..., Vi(85)\*Vj(95), Vi(90)\*Vj(100). +For example, if :math:`N_\text{every}=5`, :math:`N_\text{repeat}=6`, and +:math:`N_\text{freq}=100`, then values on time steps +:math:`0, 5, 10, 15,\dotsc,100` will be used to compute the final averages +on time step 100. Six averages will be computed: :math:`C_{ij}(0)`, +:math:`C_{ij}(5)`, :math:`C_{ij}(10)`, :math:`C_{ij}(15)`, :math:`C_{ij}(20)`, +and :math:`C_{ij}(25)`. :math:`C_{ij}(10)` on time step 100 will +be the average of 19 samples, namely :math:`V_i(0) V_j(10)`, +:math:`V_i(5) V_j(15)`, :math:`V_i(10) V_j(20)`, +:math:`V_i(15) V_j(25), \dotsc,` +:math:`V_i(85) V_j(95)`, and :math:`V_i(90) V_j(100)`. -*Nfreq* must be a multiple of *Nevery*\ ; *Nevery* and *Nrepeat* must be -non-zero. Also, if the *ave* keyword is set to *one* which is the -default, then *Nfreq* >= (\ *Nrepeat*\ -1)\*\ *Nevery* is required. +:math:`N_\text{freq}` must be a multiple of :math:`N_\text{every}`; +:math:`N_\text{every}` and :math:`N_\text{repeat}` must be non-zero. +Also, if the *ave* keyword is set to *one* which is the default, then +:math:`N_\text{freq} \ge (N_\text{repeat} -1) N_\text{every}` is required. ---------- -If a value begins with "c\_", a compute ID must follow which has been +If a value begins with "c\_," a compute ID must follow which has been previously defined in the input script. If no bracketed term is appended, the global scalar calculated by the compute is used. If a -bracketed term is appended, the Ith element of the global vector -calculated by the compute is used. See the discussion above for how I -can be specified with a wildcard asterisk to effectively specify +bracketed term is appended, the :math:`I^\text{th}` element of the global +vector calculated by the compute is used. See the discussion above for how +:math:`I` can be specified with a wildcard asterisk to effectively specify multiple values. Note that there is a :doc:`compute reduce ` command -which can sum per-atom quantities into a global scalar or vector which -can thus be accessed by fix ave/correlate. Or it can be a compute -defined not in your input script, but by :doc:`thermodynamic output ` or other fixes such as :doc:`fix nvt ` +that can sum per-atom quantities into a global scalar or vector which +can then be accessed by fix ave/correlate. It can also be a compute defined +not in your input script, but by :doc:`thermodynamic output ` +or other fixes such as :doc:`fix nvt ` or :doc:`fix temp/rescale `. See the doc pages for these commands which give the IDs of these computes. Users can also write code for their own compute styles and :doc:`add them to LAMMPS `. -If a value begins with "f\_", a fix ID must follow which has been +If a value begins with "f\_," a fix ID must follow which has been previously defined in the input script. If no bracketed term is appended, the global scalar calculated by the fix is used. If a -bracketed term is appended, the Ith element of the global vector -calculated by the fix is used. See the discussion above for how I can -be specified with a wildcard asterisk to effectively specify multiple -values. +bracketed term is appended, the :math:`I^\text{th}` element of the global +vector calculated by the fix is used. See the discussion above for how +:math:`I` can be specified with a wildcard asterisk to effectively specify +multiple values. Note that some fixes only produce their values on certain timesteps, -which must be compatible with *Nevery*, else an error will result. -Users can also write code for their own fix styles and :doc:`add them to LAMMPS `. +which must be compatible with :math:`N_\text{every}`, else an error will +result. Users can also write code for their own fix styles and +:doc:`add them to LAMMPS `. -If a value begins with "v\_", a variable name must follow which has -been previously defined in the input script. Only equal-style or -vector-style variables can be referenced; the latter requires a -bracketed term to specify the Ith element of the vector calculated by -the variable. See the :doc:`variable ` command for details. -Note that variables of style *equal* or *vector* define a formula -which can reference individual atom properties or thermodynamic -keywords, or they can invoke other computes, fixes, or variables when -they are evaluated, so this is a very general means of specifying -quantities to time correlate. +If a value begins with "v\_," a variable name must follow which has been +previously defined in the input script. Only equal-style or vector-style +variables can be referenced; the latter requires a bracketed term to specify +the :math:`I^\text{th}` element of the vector calculated by the variable. +See the :doc:`variable ` command for details. Note that variables of +style *equal* or *vector* define a formula which can reference individual atom +properties or thermodynamic keywords, or they can invoke other computes, fixes, +or variables when they are evaluated, so this is a very general means of +specifying quantities to time correlate. ---------- Additional optional keywords also affect the operation of this fix. The *type* keyword determines which pairs of input values are -correlated with each other. For N input values Vi, for i = 1 to N, -let the number of pairs = Npair. Note that the second value in the -pair Vi(t)\*Vj(t+delta) is always the one sampled at the later time. +correlated with each other. For :math:`N` input values :math:`V_i`, +with :math:`i \in \{1,\dotsc,N\}`, let the number of pairs be +:math:`N_\text{pair}`. Note that the second value in the +pair, :math:`V_i(t) V_j(t+\Delta t)`, is always the one sampled at the later +time. * If *type* is set to *auto* then each input value is correlated with - itself. I.e. Cii = Vi\*Vi, for i = 1 to N, so Npair = N. -* If *type* is set - to *upper* then each input value is correlated with every succeeding - value. I.e. Cij = Vi\*Vj, for i < j, so Npair = N\*(N-1)/2. -* If *type* is set - to *lower* then each input value is correlated with every preceding - value. I.e. Cij = Vi\*Vj, for i > j, so Npair = N\*(N-1)/2. + itself (i.e., :math:`C_{ii} = V_i^2` for :math:`i \in \{1,\dotsc,N\}`, + so :math:`N_\text{pair} = N`). +* If *type* is set to *upper* then each input value is correlated with every + succeeding value (i.e., :math:`C_{ij} = V_i V_j` for :math:`i < j`, so + :math:`N_\text{pair} = N (N-1)/2`). +* If *type* is set to *lower* then each input value is correlated with every + preceding value (i.e., :math:`C_{ij} = V_i V_j` for :math:`i > j`, so + :math:`N_\text{pair} = N(N-1)/2`). * If *type* is set to *auto/upper* then each input value is correlated - with itself and every succeeding value. I.e. Cij = Vi\*Vj, for i >= j, - so Npair = N\*(N+1)/2. + with itself and every succeeding value (i.e., :math:`C_{ij} = V_i V_j` + for :math:`i \ge j`, so :math:`N_\text{pair} = N(N+1)/2`). * If *type* is set to *auto/lower* then each input value is correlated - with itself and every preceding value. I.e. Cij = Vi\*Vj, for i <= j, - so Npair = N\*(N+1)/2. + with itself and every preceding value (i.e., :math:`C_{ij} = V_i V_j` + for :math:`i \le j`, so :math:`N_\text{pair} = N(N+1)/2`). * If *type* is set to *full* then each input value is correlated with - itself and every other value. I.e. Cij = Vi\*Vj, for i,j = 1,N so - Npair = N\^2. + itself and every other value (i.e., :math:`C_{ij} = V_i V_j` for + :math:`\{i,j\} = \{1,N\}`, so :math:`N_\text{pair} = N^2`). -The *ave* keyword determines what happens to the accumulation of -correlation samples every *Nfreq* timesteps. If the *ave* setting is -*one*, then the accumulation is restarted or zeroed every *Nfreq* -timesteps. Thus the outputs on successive *Nfreq* timesteps are +The *ave* keyword determines what happens to the accumulation of correlation +samples every :math:`N_\text{freq}` timesteps. If the *ave* setting is *one*, +then the accumulation is restarted or zeroed every :math:`N_\text{freq}` +timesteps. Thus the outputs on successive :math:`N_\text{freq}` timesteps are essentially independent of each other. The exception is that the -Cij(0) = Vi(T)\*Vj(T) value at a timestep T, where T is a multiple of -*Nfreq*, contributes to the correlation output both at time T and at -time T+Nfreq. +:math:`C_{ij}(0) = V_i(t) V_j(t)` value at a time step :math:`t`, where +:math:`t` is a multiple of :math:`N_\text{freq}`, contributes to the +correlation output both at time :math:`t` and at time :math:`t+N_\text{freq}`. -If the *ave* setting is *running*, then the accumulation is never -zeroed. Thus the output of correlation data at any timestep is the -average over samples accumulated every *Nevery* steps since the fix -was defined. it can only be restarted by deleting the fix via the -:doc:`unfix ` command, or by re-defining the fix by re-specifying -it. +If the *ave* setting is *running*, then the accumulation is never zeroed. +Thus the output of correlation data at any timestep is the average over samples +accumulated every :math:`N_\text{every}` steps since the fix was defined. +It can only be restarted by deleting the fix via the :doc:`unfix ` +command, or by re-defining the fix by re-specifying it. -The *start* keyword specifies what timestep the accumulation of +The *start* keyword specifies what time step the accumulation of correlation samples will begin on. The default is step 0. Setting it to a larger value can avoid adding non-equilibrated data to the correlation averages. -The *prefactor* keyword specifies a constant which will be used as a -multiplier on the correlation data after it is averaged. It is -effectively a scale factor on Vi\*Vj, which can be used to account for -the size of the time window or other unit conversions. +The *prefactor* keyword specifies a constant which will be used as a multiplier +on the correlation data after it is averaged. It is effectively a scale factor +on :math:`V_i V_j`, which can be used to account for the size of the time +window or other unit conversions. -The *file* keyword allows a filename to be specified. Every *Nfreq* -steps, an array of correlation data is written to the file. The -number of rows is *Nrepeat*, as described above. The number of -columns is the Npair+2, also as described above. Thus the file ends -up to be a series of these array sections. +The *file* keyword allows a filename to be specified. Every +:math:`N_\text{freq}` steps, an array of correlation data is written to the +file. The number of rows is :math:`N_\text{repeat}`, as described above. +The number of columns is the :math:`N_\text{pair}+2`, also as described above. +Thus the file ends up to be a series of these array sections. The *overwrite* keyword will continuously overwrite the output file with the latest output, so that it only contains one timestep worth of output. This option can only be used with the *ave running* setting. -The *title1* and *title2* and *title3* keywords allow specification of -the strings that will be printed as the first 3 lines of the output -file, assuming the *file* keyword was used. LAMMPS uses default -values for each of these, so they do not need to be specified. +The *title1*, *title2*, and *title3* keywords allow specification of +the strings that will be printed as the first three lines of the output file, +assuming the *file* keyword was used. LAMMPS uses default values for each of +these, so they do not need to be specified. By default, these header lines are as follows: @@ -300,18 +314,19 @@ appropriate fields from the fix ave/correlate command. ---------- -Let Sij = a set of time correlation data for input values I and J, -namely the *Nrepeat* values: +Let :math:`S_{ij}` be a set of time correlation data for input values +:math:`I` and :math:`J`, namely the :math:`N_\text{repeat}` values: -.. parsed-literal:: +.. math:: - Sij = Cij(0), Cij(Nevery), Cij(2\*Nevery), ..., Cij(\*Nrepeat-1)\*Nevery) + S_{ij} = C_{ij}(0), C_{ij}(N_\text{every}), C_{ij}(2N_\text{every}), + \dotsc, C_{ijI}\bigl((N_\text{repeat}-1) N_\text{every}\bigr) -As explained below, these datums are output as one column of a global +As explained below, these data are output as one column of a global array, which is effectively the correlation matrix. The *trap* function defined for :doc:`equal-style variables ` -can be used to perform a time integration of this vector of datums, +can be used to perform a time integration of this vector of data, using a trapezoidal rule. This is useful for calculating various quantities which can be derived from time correlation data. If a normalization factor is needed for the time integration, it can be @@ -322,40 +337,43 @@ included in the variable formula or via the *prefactor* keyword. Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options -are relevant to this fix. +No information about this fix is written to +:doc:`binary restart files `. None of the +:doc:`fix_modify ` options are relevant to this fix. This fix computes a global array of values which can be accessed by various :doc:`output commands `. The values can only be -accessed on timesteps that are multiples of *Nfreq* since that is when -averaging is performed. The global array has # of rows = *Nrepeat* -and # of columns = Npair+2. The first column has the time delta (in -timesteps) between the pairs of input values used to calculate the -correlation, as described above. The second column has the number of -samples contributing to the correlation average, as described above. -The remaining Npair columns are for I,J pairs of the N input values, -as determined by the *type* keyword, as described above. +accessed on timesteps that are multiples of :math:`N_\text{freq}` since that is +when averaging is performed. The global array has # of rows +:math:`N_\text{repeat}` and # of columns :math:`N_\text{pair}+2`. The first +column has the time :math:`\Delta t` (in time steps) between the pairs of input +values used to calculate the correlation, as described above. The second +column has the number of samples contributing to the correlation average, as +described above. The remaining Npair columns are for :math:`I,J` pairs of the +:math:`N` input values, as determined by the *type* keyword, as described +above. -* For *type* = *auto*, the Npair = N columns are ordered: C11, C22, ..., - CNN. -* For *type* = *upper*, the Npair = N\*(N-1)/2 columns are ordered: C12, - C13, ..., C1N, C23, ..., C2N, C34, ..., CN-1N. -* For *type* = *lower*, the Npair = N\*(N-1)/2 columns are ordered: C21, - C31, C32, C41, C42, C43, ..., CN1, CN2, ..., CNN-1. -* For *type* = *auto/upper*, the Npair = N\*(N+1)/2 columns are ordered: - C11, C12, C13, ..., C1N, C22, C23, ..., C2N, C33, C34, ..., CN-1N, - CNN. -* For *type* = *auto/lower*, the Npair = N\*(N+1)/2 columns are ordered: - C11, C21, C22, C31, C32, C33, C41, ..., C44, CN1, CN2, ..., CNN-1, - CNN. -* For *type* = *full*, the Npair = N\^2 columns are ordered: C11, C12, - ..., C1N, C21, C22, ..., C2N, C31, ..., C3N, ..., CN1, ..., CNN-1, - CNN. +* For *type* = *auto*, the :math:`N_\text{pair} = N` columns are ordered: + :math:`C_{11}, C_{22}, \dotsc, C_{NN}` +* For *type* = *upper*, the :math:`N_\text{pair} = N(N-1)/2` columns are + ordered: :math:`C_{12}, C_{13}, \dotsc, C_{1N}, C_{23}, \dotsc, C_{2N}, + C_{34}, \dotsc, C_{N-1,N}` +* For *type* = *lower*, the :math:`N_\text{pair} = N(N-1)/2` columns are + ordered: :math:`C_{21}, C_{31}, C_{32}, C_{41}, C_{42}, C_{43I}, \dotsc, + C_{N1}, C_{N2}, \dotsc, C_{N,N-1}` +* For *type* = *auto/upper*, the :math:`N_\text{pair} = N(N+1)/2` columns are + ordered: :math:`C_{11}, C_{12}, C_{13}, \dotsc, C_{1N}, C_{22}, C_{23}, + \dotsc, C_{2N}, C_{33}, C_{34}, \dotsc, C_{N-1,N}, C_{NN}` +* For *type* = *auto/lower*, the :math:`N_\text{pair} = N(N+1)/2` columns are + ordered: :math:`C_{11}, C_{21}, C_{22}, C_{31}, C_{32}, C_{33}, C_{41}, + \dotsc, C_{44}, C_{N1}, C_{N2}, \dotsc, C_{N,N-1}, C_{NN}` +* For *type* = *full*, the :math:`N_\text{pair} = N^2` columns are ordered: + :math:`C_{11}, C_{12}, \dotsc, C_{1N}, C_{21}, C_{22}, \dotsc, C_{2N}, + C_{31}, \dotsc, C_{3N}, \dotsc, C_{N1}, \dotsc, C_{N,N-1}, C_{NN}` -The array values calculated by this fix are treated as intensive. If +The array values calculated by this fix are treated as extensive. If you need to divide them by the number of atoms, you must do this in a -later processing step, e.g. when using them in a -:doc:`variable `. +later processing step (e.g., when using them in a :doc:`variable `). No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. @@ -368,7 +386,8 @@ Related commands """""""""""""""" :doc:`fix ave/correlate/long `, -:doc:`compute `, :doc:`fix ave/time `, :doc:`fix ave/atom `, :doc:`fix ave/chunk `, +:doc:`compute `, :doc:`fix ave/time `, +:doc:`fix ave/atom `, :doc:`fix ave/chunk `, :doc:`fix ave/histo `, :doc:`variable ` Default From d548c02a9e7fcd9d86f5749103836dba543a61f9 Mon Sep 17 00:00:00 2001 From: Karl Hammond Date: Fri, 2 Sep 2022 17:44:45 -0500 Subject: [PATCH 35/71] Math-related edits and code-block swaps; checkd builds for pdf and html docs --- doc/src/dump_image.rst | 2 +- doc/src/fix_ave_correlate.rst | 4 +- doc/src/fix_ave_correlate_long.rst | 59 +++++---- doc/src/fix_ave_histo.rst | 189 +++++++++++++++-------------- doc/src/fix_ave_time.rst | 130 ++++++++++---------- doc/src/fix_aveforce.rst | 18 +-- doc/src/fix_balance.rst | 119 +++++++++--------- doc/src/pair_mesocnt.rst | 2 +- 8 files changed, 277 insertions(+), 246 deletions(-) diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst index 4c5d3b6c92..257f7a87a8 100644 --- a/doc/src/dump_image.rst +++ b/doc/src/dump_image.rst @@ -775,7 +775,7 @@ specifies the bin size to use within the range for assigning consecutive colors to. For example, if the range is from :math:`-10.0` to :math:`10.0` and a *delta* of :math:`1.0` is used, then 20 colors will be assigned to the range. The first will be from -:math:`-10.0 \le \text{color1} < -9.0`, then second from +:math:`-10.0 \le \text{color1} < -9.0`, then second from :math:`-9.0 \le color2 < -8.0`, etc. The *N* setting is how many entries follow. The format of the entries diff --git a/doc/src/fix_ave_correlate.rst b/doc/src/fix_ave_correlate.rst index a5098af398..82046990e0 100644 --- a/doc/src/fix_ave_correlate.rst +++ b/doc/src/fix_ave_correlate.rst @@ -264,7 +264,7 @@ samples every :math:`N_\text{freq}` timesteps. If the *ave* setting is *one*, then the accumulation is restarted or zeroed every :math:`N_\text{freq}` timesteps. Thus the outputs on successive :math:`N_\text{freq}` timesteps are essentially independent of each other. The exception is that the -:math:`C_{ij}(0) = V_i(t) V_j(t)` value at a time step :math:`t`, where +:math:`C_{ij}(0) = V_i(t) V_j(t)` value at a time step :math:`t,` where :math:`t` is a multiple of :math:`N_\text{freq}`, contributes to the correlation output both at time :math:`t` and at time :math:`t+N_\text{freq}`. @@ -287,7 +287,7 @@ window or other unit conversions. The *file* keyword allows a filename to be specified. Every :math:`N_\text{freq}` steps, an array of correlation data is written to the file. The number of rows is :math:`N_\text{repeat}`, as described above. -The number of columns is the :math:`N_\text{pair}+2`, also as described above. +The number of columns is :math:`N_\text{pair}+2`, also as described above. Thus the file ends up to be a series of these array sections. The *overwrite* keyword will continuously overwrite the output file diff --git a/doc/src/fix_ave_correlate_long.rst b/doc/src/fix_ave_correlate_long.rst index a69d8f5695..d5120b1af5 100644 --- a/doc/src/fix_ave_correlate_long.rst +++ b/doc/src/fix_ave_correlate_long.rst @@ -6,14 +6,14 @@ fix ave/correlate/long command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID ave/correlate/long Nevery Nfreq value1 value2 ... keyword args ... * ID, group-ID are documented in :doc:`fix ` command * ave/correlate/long = style name of this fix command -* Nevery = use input values every this many timesteps -* Nfreq = save state of the time correlation functions every this many timesteps +* Nevery = use input values every this many time steps +* Nfreq = save state of the time correlation functions every this many time steps * one or more input values can be listed * value = c_ID, c_ID[N], f_ID, f_ID[N], v_name @@ -38,7 +38,7 @@ Syntax auto/lower = auto + lower full = correlate each value with every other value, including itself = auto + upper + lower *start* args = Nstart - Nstart = start accumulating correlations on this timestep + Nstart = start accumulating correlations on this time step *file* arg = filename filename = name of file to output correlation data to *overwrite* arg = none = overwrite output file with only latest output @@ -66,10 +66,11 @@ Examples Description """"""""""" -This fix is similar in spirit and syntax to the :doc:`fix ave/correlate `. +This fix is similar in spirit and syntax to the +:doc:`fix ave/correlate `. However, this fix allows the efficient calculation of time correlation functions on-the-fly over extremely long time windows with little -additional CPU overhead, using a multiple-tau method +additional CPU overhead, using a multiple-:math:`\tau` method :ref:`(Ramirez) ` that decreases the resolution of the stored correlation function with time. It is not a full drop-in replacement. @@ -78,37 +79,41 @@ specified values may represent calculations performed by computes and fixes which store their own "group" definitions. Each listed value can be the result of a compute or fix or the -evaluation of an equal-style variable. See the :doc:`fix ave/correlate ` page for details. +evaluation of an equal-style variable. See the +:doc:`fix ave/correlate ` page for details. -The *Nevery* and *Nfreq* arguments specify on what timesteps the input -values will be used to calculate correlation data, and the frequency -with which the time correlation functions will be output to a file. -Note that there is no *Nrepeat* argument, unlike the :doc:`fix ave/correlate ` command. +The *Nevery* and *Nfreq* arguments specify on what time steps the input +values will be used to calculate correlation data and the frequency +with which the time correlation functions will be output to a file, +respectively. +Note that there is no *Nrepeat* argument, unlike the +:doc:`fix ave/correlate ` command. The optional keywords *ncorr*, *nlen*, and *ncount* are unique to this command and determine the number of correlation points calculated and the memory and CPU overhead used by this calculation. *Nlen* and *ncount* determine the amount of averaging done at longer correlation -times. The default values *nlen=16*, *ncount=2* ensure that the -systematic error of the multiple-tau correlator is always below the +times. The default values *nlen* = 16 and *ncount* = 2 ensure that the +systematic error of the multiple-:math:`\tau` correlator is always below the level of the statistical error of a typical simulation (which depends on the ensemble size and the simulation length). The maximum correlation time (in time steps) that can be reached is -given by the formula (nlen-1) \* ncount\^(ncorr-1). Longer correlation +given by the formula :math:`(nlen-1) ncount^{(ncorr-1)}`. Longer correlation times are discarded and not calculated. With the default values of -the parameters (ncorr=20, nlen=16 and ncount=2), this corresponds to -7864320 time steps. If longer correlation times are needed, the value -of ncorr should be increased. Using nlen=16 and ncount=2, with -ncorr=30, the maximum number of steps that can be correlated is -80530636808. If ncorr=40, correlation times in excess of 8e12 time -steps can be calculated. +the parameters (:math:`ncorr=20`, :math:`nlen=16` and :math:`ncount=2`), +this corresponds to 7864320 time steps. If longer correlation times are +needed, the value of ncorr should be increased. Using :math:`nlen=16` and +:math:`ncount=2`, with :math:`ncorr=30`, the maximum number of steps that can +be correlated is 80530636808. If :math:`ncorr=40`, correlation times in excess +of :math:`8\times 10^{12}` time steps can be calculated. The total memory needed for each correlation pair is roughly -4\*ncorr\*nlen\*8 bytes. With the default values of the parameters, this -corresponds to about 10 KB. +:math:`4 \times ncorr\times nlen \times 8` bytes. +With the default values of the parameters, this corresponds to about 10 KB. -For the meaning of the additional optional keywords, see the :doc:`fix ave/correlate ` doc page. +For the meaning of the additional optional keywords, see the +:doc:`fix ave/correlate ` doc page. Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" @@ -128,7 +133,8 @@ Restrictions """""""""""" This compute is part of the EXTRA-FIX package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +LAMMPS was built with that package. See the +:doc:`Build package ` page for more info. Related commands """""""""""""""" @@ -140,8 +146,9 @@ Default none -The option defaults for keywords that are also keywords for the :doc:`fix ave/correlate ` command are as follows: type = -auto, start = 0, no file output, title 1,2 = strings as described on +The option defaults for keywords that are also keywords for the +:doc:`fix ave/correlate ` command are as follows: +type = auto, start = 0, no file output, title 1,2 = strings as described on the :doc:`fix ave/correlate ` doc page. The option defaults for keywords unique to this command are as diff --git a/doc/src/fix_ave_histo.rst b/doc/src/fix_ave_histo.rst index 5d36a372c3..56671c30f5 100644 --- a/doc/src/fix_ave_histo.rst +++ b/doc/src/fix_ave_histo.rst @@ -10,7 +10,7 @@ fix ave/histo/weight command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID style Nevery Nrepeat Nfreq lo hi Nbin value1 value2 ... keyword args ... @@ -22,7 +22,7 @@ Syntax * lo,hi = lo/hi bounds within which to histogram * Nbin = # of histogram bins * one or more input values can be listed -* value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name +* value = *x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, c_ID, c_ID[N], f_ID, f_ID[N], v_name .. parsed-literal:: @@ -126,26 +126,27 @@ length. The first value (a scalar or vector) is what is histogrammed into bins, in the same manner the fix ave/histo command operates. The second value (a scalar or vector) is used as a "weight". This means that instead of each value tallying a "1" to its bin, the -corresponding weight is tallied. E.g. The Nth entry (weight) in the -second vector is tallied to the bin corresponding to the Nth entry in -the first vector. +corresponding weight is tallied. For example, the :math:`N^\text{th}` entry +(weight) in the second vector is tallied to the bin corresponding to the +:math:`N^\text{th}` entry in the first vector. ---------- For input values from a compute or fix or variable, the bracketed index I can be specified using a wildcard asterisk with the index to effectively specify multiple values. This takes the form "\*" or -"\*n" or "n\*" or "m\*n". If N = the size of the vector (for *mode* = -scalar) or the number of columns in the array (for *mode* = vector), -then an asterisk with no numeric values means all indices from 1 to N. +"\*n" or "m\*" or "m\*n". If :math:`N` is the size of the vector +(for *mode* = scalar) or the number of columns in the array +(for *mode* = vector), then an asterisk with no numeric values means all +indices from 1 to :math:`N`\ . A leading asterisk means all indices from 1 to n (inclusive). A -trailing asterisk means all indices from n to N (inclusive). A middle +trailing asterisk means all indices from m to :math:`N` (inclusive). A middle asterisk means all indices from m to n (inclusive). Using a wildcard is the same as if the individual elements of the -vector or columns of the array had been listed one by one. E.g. these -2 fix ave/histo commands are equivalent, since the :doc:`compute -com/chunk ` command creates a global array with 3 +vector or columns of the array had been listed one by one. For example, the +following two fix ave/histo commands are equivalent, since the :doc:`compute +com/chunk ` command creates a global array with three columns: .. code-block:: LAMMPS @@ -164,31 +165,35 @@ columns: ---------- -The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what -timesteps the input values will be used in order to contribute to the -histogram. The final histogram is generated on timesteps that are -multiple of *Nfreq*\ . It is averaged over *Nrepeat* histograms, -computed in the preceding portion of the simulation every *Nevery* -timesteps. *Nfreq* must be a multiple of *Nevery* and *Nevery* must -be non-zero even if *Nrepeat* is 1. Also, the timesteps -contributing to the histogram value cannot overlap, -i.e. Nrepeat\*Nevery can not exceed Nfreq. +The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}` +arguments specify on what time steps the input values will be used in order to +contribute to the histogram. The final histogram is generated on time steps +that are multiple of :math:`N_\text{freq}`\ . It is averaged over +:math:`N_\text{repeat}` histograms, computed in the preceding portion of the +simulation every :math:`N_\text{every}` time steps. +:math:`N_\text{freq}` must be a multiple of :math:`N_\text{every}` and +:math:`N_\text{every}` must be non-zero even if :math:`N_\text{repeat}` is 1. +Also, the time steps contributing to the histogram value cannot overlap +(i.e., :math:`N_\text{repeat}\times N_\text{every}` cannot exceed +:math:`N_\text{freq}`). -For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then input values -on timesteps 90,92,94,96,98,100 will be used to compute the final -histogram on timestep 100. Similarly for timesteps -190,192,194,196,198,200 on timestep 200, etc. If Nrepeat=1 and Nfreq -= 100, then no time averaging of the histogram is done; a histogram is -simply generated on timesteps 100,200,etc. +For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and +:math:`N_\text{freq}=100`, then input values on time steps 90, 92, 94, 96, 98, +and 100 will be used to compute the final histogram on timestep 100. +Similarly for timesteps 190, 192, 194, 196, 198, and 200 on timestep 200, etc. +If :math:`N_\text{repeat}=1` and :math:`N_\text{freq} = 100`, then no time +averaging of the histogram is done; a histogram is simply generated on +timesteps 100, 200, etc. ---------- -The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are -self-explanatory. Note that other atom attributes can be used as -inputs to this fix by using the :doc:`compute property/atom ` command and then specifying -an input value from that compute. +The atom attribute values (*x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, and +*fz*) are self-explanatory. Note that other atom attributes can be used as +inputs to this fix by using the +:doc:`compute property/atom ` command and then +specifying an input value from that compute. -If a value begins with "c\_", a compute ID must follow which has been +If a value begins with "c\_," a compute ID must follow which has been previously defined in the input script. If *mode* = scalar, then if no bracketed term is appended, the global scalar calculated by the compute is used. If a bracketed term is appended, the Ith element of @@ -201,35 +206,38 @@ how I can be specified with a wildcard asterisk to effectively specify multiple values. Note that there is a :doc:`compute reduce ` command -which can sum per-atom quantities into a global scalar or vector which -can thus be accessed by fix ave/histo. Or it can be a compute defined -not in your input script, but by :doc:`thermodynamic output ` or other fixes such as :doc:`fix nvt ` +that can sum per-atom quantities into a global scalar or vector, which +can then be accessed by fix ave/histo. It can also be a compute defined +not in your input script, but by :doc:`thermodynamic output ` +or other fixes such as :doc:`fix nvt ` or :doc:`fix temp/rescale `. See the doc pages for these commands which give the IDs of these computes. Users can also -write code for their own compute styles and :doc:`add them to LAMMPS `. +write code for their own compute styles and +:doc:`add them to LAMMPS `. -If a value begins with "f\_", a fix ID must follow which has been +If a value begins with "f\_," a fix ID must follow which has been previously defined in the input script. If *mode* = scalar, then if no bracketed term is appended, the global scalar calculated by the fix is used. If a bracketed term is appended, the Ith element of the global vector calculated by the fix is used. If *mode* = vector, then if no bracketed term is appended, the global or per-atom or local vector calculated by the fix is used. If a bracketed term is -appended, the Ith column of the global or per-atom or local array -calculated by the fix is used. See the discussion above for how I can -be specified with a wildcard asterisk to effectively specify multiple -values. +appended, the :math:`I^\text{th}` column of the global or per-atom or local +array calculated by the fix is used. See the discussion above for how +:math:`I` can be specified with a wildcard asterisk to effectively specify +multiple values. Note that some fixes only produce their values on certain timesteps, -which must be compatible with *Nevery*, else an error will result. -Users can also write code for their own fix styles and :doc:`add them to LAMMPS `. +which must be compatible with :math:`N_\text{every}`, else an error will +result. Users can also write code for their own fix styles and +:doc:`add them to LAMMPS `. -If a value begins with "v\_", a variable name must follow which has +If a value begins with "v\_," a variable name must follow which has been previously defined in the input script. If *mode* = scalar, then only equal-style or vector-style variables can be used, which both produce global values. In this mode, a vector-style variable requires -a bracketed term to specify the Ith element of the vector calculated -by the variable. If *mode* = vector, then only vector-style or +a bracketed term to specify the :math:`I^\text{th}` element of the vector +calculated by the variable. If *mode* = vector, then only vector-style or atom-style variables can be used, which produce a global or per-atom vector respectively. The vector-style variable must be used without a bracketed term. See the :doc:`variable ` command for details. @@ -259,44 +267,44 @@ keyword should be used to specify which output will be used. The remaining input arguments must still be consistent. The *beyond* keyword determines how input values that fall outside the -*lo* to *hi* bounds are treated. Values such that *lo* <= value <= -*hi* are assigned to one bin. Values on a bin boundary are assigned -to the lower of the 2 bins. If *beyond* is set to *ignore* then -values < *lo* and values > *hi* are ignored, i.e. they are not binned. -If *beyond* is set to *end* then values < *lo* are counted in the -first bin and values > *hi* are counted in the last bin. If *beyond* -is set to *extend* then two extra bins are created, so that there are -Nbins+2 total bins. Values < *lo* are counted in the first bin and -values > *hi* are counted in the last bin (Nbins+2). Values between -*lo* and *hi* (inclusive) are counted in bins 2 through Nbins+1. The -"coordinate" stored and printed for these two extra bins is *lo* and -*hi*\ . +*lo* to *hi* bounds are treated. Values such that *lo* :math:`\le` value +:math:`\le` *hi* are assigned to one bin. Values on a bin boundary are +assigned to the lower of the two bins. If *beyond* is set to *ignore* then +values :math:`<` *lo* and values :math:`>` *hi* are ignored (i.e., they are not +binned). If *beyond* is set to *end*, then values :math:`<` *lo* are counted in +the first bin and values :math:`>` *hi* are counted in the last bin. +If *beyond* is set to *extend*, then two extra bins are created so that there +are :math:`N_\text{bins}+2` total bins. Values :math:`<` *lo* are counted in +the first bin and values :math:`>` *hi* are counted in the last bin +:math:`(N_\text{bins}+2)`\ . Values between +*lo* and *hi* (inclusive) are counted in bins 2 through +:math:`N_\text{bins}+1`\ . The "coordinate" stored and printed for these two +extra bins is *lo* and *hi*\ . -The *ave* keyword determines how the histogram produced every *Nfreq* -steps are averaged with histograms produced on previous steps that -were multiples of *Nfreq*, before they are accessed by another output -command or written to a file. +The *ave* keyword determines how the histogram produced every +:math:`N_\text{freq}` steps are averaged with histograms produced on previous +steps that were multiples of :math:`N_\text{freq}`, before they are accessed by +another output command or written to a file. If the *ave* setting is *one*, then the histograms produced on -timesteps that are multiples of *Nfreq* are independent of each other; -they are output as-is without further averaging. +timesteps that are multiples of :math:`N_\text{freq}` are independent of each +other; they are output as-is without further averaging. If the *ave* setting is *running*, then the histograms produced on -timesteps that are multiples of *Nfreq* are summed and averaged in a -cumulative sense before being output. Each bin value in the histogram -is thus the average of the bin value produced on that timestep with -all preceding values for the same bin. This running average begins -when the fix is defined; it can only be restarted by deleting the fix -via the :doc:`unfix ` command, or by re-defining the fix by -re-specifying it. +timesteps that are multiples of :math:`N_\text{freq}` are summed and averaged +in a cumulative sense before being output. Each bin value in the histogram +is thus the average of the bin value produced on that timestep with all +preceding values for the same bin. This running average begins when the fix is +defined; it can only be restarted by deleting the fix via the +:doc:`unfix ` command, or by re-defining the fix by re-specifying it. If the *ave* setting is *window*, then the histograms produced on -timesteps that are multiples of *Nfreq* are summed within a moving -"window" of time, so that the last M histograms are used to produce -the output. E.g. if M = 3 and Nfreq = 1000, then the output on step -10000 will be the combined histogram of the individual histograms on -steps 8000,9000,10000. Outputs on early steps will be sums over less -than M histograms if they are not available. +timesteps that are multiples of :math:`N_\text{freq}` are summed within a +moving "window" of time, so that the last :math:`M` histograms are used to +produce the output (e.g., if :math:`M = 3` and :math:`N_\text{freq} = 1000`, +then the output on step 10000 will be the combined histogram of the individual +histograms on steps 8000, 9000, and 10000. Outputs on early steps will be sums +over less than :math:`M` histograms if they are not available. The *start* keyword specifies what timestep histogramming will begin on. The default is step 0. Often input values can be 0.0 at time 0, @@ -321,8 +329,8 @@ The *overwrite* keyword will continuously overwrite the output file with the latest output, so that it only contains one timestep worth of output. This option can only be used with the *ave running* setting. -The *title1* and *title2* and *title3* keywords allow specification of -the strings that will be printed as the first 3 lines of the output +The *title1*, *title2*, and *title3* keywords allow specification of +the strings that will be printed as the first three lines of the output file, assuming the *file* keyword was used. LAMMPS uses default values for each of these, so they do not need to be specified. @@ -336,7 +344,7 @@ By default, these header lines are as follows: In the first line, ID is replaced with the fix-ID. The second line describes the six values that are printed at the first of each section -of output. The third describes the 4 values printed for each bin in +of output. The third describes the four values printed for each bin in the histogram. ---------- @@ -344,13 +352,14 @@ the histogram. Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options -are relevant to this fix. +No information about this fix is written to +:doc:`binary restart files `. +None of the :doc:`fix_modify ` options are relevant to this fix. This fix produces a global vector and global array which can be accessed by various :doc:`output commands `. The values -can only be accessed on timesteps that are multiples of *Nfreq* since -that is when a histogram is generated. The global vector has 4 +can only be accessed on timesteps that are multiples of :math:`N_\text{freq}` +since that is when a histogram is generated. The global vector has four values: * 1 = total counts in the histogram @@ -358,19 +367,20 @@ values: * 3 = min value of all input values, including ones not histogrammed * 4 = max value of all input values, including ones not histogrammed -The global array has # of rows = Nbins and # of columns = 3. The +The global array has :math:`N_\text{bins}` rows and three columns. The first column has the bin coordinate, the second column has the count of values in that histogram bin, and the third column has the bin count divided by the total count (not including missing counts), so that the values in the third column sum to 1.0. The vector and array values calculated by this fix are all treated as -intensive. If this is not the case, e.g. due to histogramming -per-atom input values, then you will need to account for that when +intensive. If this is not the case (e.g., due to histogramming +per-atom input values), then you will need to account for that when interpreting the values produced by this fix. No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +the :doc:`run ` command. +This fix is not invoked during :doc:`energy minimization `. Restrictions """""""""""" @@ -379,7 +389,8 @@ Restrictions Related commands """""""""""""""" -:doc:`compute `, :doc:`fix ave/atom `, :doc:`fix ave/chunk `, :doc:`fix ave/time `, +:doc:`compute `, :doc:`fix ave/atom `, +:doc:`fix ave/chunk `, :doc:`fix ave/time `, :doc:`variable `, :doc:`fix ave/correlate `, Default diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst index bcc7dd4997..782f0850cc 100644 --- a/doc/src/fix_ave_time.rst +++ b/doc/src/fix_ave_time.rst @@ -6,15 +6,15 @@ fix ave/time command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID ave/time Nevery Nrepeat Nfreq value1 value2 ... keyword args ... * ID, group-ID are documented in :doc:`fix ` command * ave/time = style name of this fix command -* Nevery = use input values every this many timesteps +* Nevery = use input values every this many time steps * Nrepeat = # of times to use input values for calculating averages -* Nfreq = calculate averages every this many timesteps +* Nfreq = calculate averages every this many time steps * one or more input values can be listed * value = c_ID, c_ID[N], f_ID, f_ID[N], v_name @@ -40,7 +40,7 @@ Syntax running = output cumulative average of all previous Nfreq steps window M = output average of M most recent Nfreq steps *start* args = Nstart - Nstart = start averaging on this timestep + Nstart = start averaging on this time step *off* arg = M = do not average this value M = value # from 1 to Nvalues *file* arg = filename @@ -69,7 +69,7 @@ Examples Description """"""""""" -Use one or more global values as inputs every few timesteps, and +Use one or more global values as inputs every few time steps, and average them over longer timescales. The resulting averages can be used by other :doc:`output commands ` such as :doc:`thermo_style custom `, and can also be written to a @@ -86,9 +86,11 @@ Each listed value can be the result of a :doc:`compute ` or :doc:`variable `. In each case, the compute, fix, or variable must produce a global quantity, not a per-atom or local quantity. If you wish to spatial- or time-average or histogram per-atom quantities -from a compute, fix, or variable, then see the :doc:`fix ave/chunk `, :doc:`fix ave/atom `, +from a compute, fix, or variable, then see the +:doc:`fix ave/chunk `, :doc:`fix ave/atom `, or :doc:`fix ave/histo ` commands. If you wish to sum a -per-atom quantity into a single global quantity, see the :doc:`compute reduce ` command. +per-atom quantity into a single global quantity, see the +:doc:`compute reduce ` command. :doc:`Computes ` that produce global quantities are those which do not have the word *atom* in their style name. Only a few @@ -100,13 +102,13 @@ be used, since they produce per-atom values. The input values must either be all scalars or all vectors depending on the setting of the *mode* keyword. In both cases, the averaging is -performed independently on each input value. I.e. each input scalar +performed independently on each input value (i.e., each input scalar is averaged independently or each element of each input vector is -averaged independently. +averaged independently). If *mode* = scalar, then the input values must be scalars, or vectors -with a bracketed term appended, indicating the Ith value of the vector -is used. +with a bracketed term appended, indicating the :math:`I^\text{th}` value of the +vector is used. If *mode* = vector, then the input values must be vectors, or arrays with a bracketed term appended, indicating the Ith column of the array @@ -118,17 +120,17 @@ the vector or number of rows in the array. For input values from a compute or fix or variable, the bracketed index I can be specified using a wildcard asterisk with the index to effectively specify multiple values. This takes the form "\*" or -"\*n" or "n\*" or "m\*n". If N = the size of the vector (for *mode* = +"\*n" or "m\*" or "m\*n". If :math:`N` is the size of the vector (for *mode* = scalar) or the number of columns in the array (for *mode* = vector), -then an asterisk with no numeric values means all indices from 1 to N. -A leading asterisk means all indices from 1 to n (inclusive). A -trailing asterisk means all indices from n to N (inclusive). A middle -asterisk means all indices from m to n (inclusive). +then an asterisk with no numeric values means all indices from 1 to :math:`N`. +A leading asterisk means all indices from 1 to n (inclusive). A trailing +asterisk means all indices from n to :math:`N` (inclusive). A middle asterisk +means all indices from m to n (inclusive). Using a wildcard is the same as if the individual elements of the -vector or columns of the array had been listed one by one. E.g. these -2 fix ave/time commands are equivalent, since the :doc:`compute rdf -` command creates, in this case, a global array with 3 +vector or columns of the array had been listed one by one. For example, the +following two fix ave/time commands are equivalent, since the :doc:`compute rdf +` command creates, in this case, a global array with three columns, each of length 50: .. code-block:: LAMMPS @@ -147,22 +149,24 @@ columns, each of length 50: ---------- -The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what -timesteps the input values will be used in order to contribute to the -average. The final averaged quantities are generated on timesteps -that are a multiple of *Nfreq*\ . The average is over *Nrepeat* -quantities, computed in the preceding portion of the simulation every -*Nevery* timesteps. *Nfreq* must be a multiple of *Nevery* and -*Nevery* must be non-zero even if *Nrepeat* is 1. Also, the timesteps +The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}` +arguments specify on what time steps the input values will be used in order to +contribute to the average. The final averaged quantities are generated on +time steps that are a multiple of :math:`N_\text{freq}`\ . The average is over +:math:`N_\text{repeat}` quantities, computed in the preceding portion of the +simulation every :math:`N_\text{every}` time steps. :math:`N_\text{freq}` must +be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be +non-zero even if :math:`N_\text{repeat} = 1`. Also, the time steps contributing to the average value cannot overlap, i.e. Nrepeat\*Nevery can not exceed Nfreq. -For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on -timesteps 90,92,94,96,98,100 will be used to compute the final average -on timestep 100. Similarly for timesteps 190,192,194,196,198,200 on -timestep 200, etc. If Nrepeat=1 and Nfreq = 100, then no time -averaging is done; values are simply generated on timesteps -100,200,etc. +For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and +:math:`N_\text{freq}=100`, then values on time steps 90, 92, 94, 96, 98, and +100 will be used to compute the final average on time step 100. Similarly for +time steps 190, 192, 194, 196, 198, and 200 on time step 200, etc. +If :math:`N_\text{repeat}=1` and :math:`N_\text{freq} = 100`, then no time +averaging is done; values are simply generated on time steps +100, 200, etc. ---------- @@ -178,8 +182,8 @@ See the discussion above for how I can be specified with a wildcard asterisk to effectively specify multiple values. Note that there is a :doc:`compute reduce ` command -which can sum per-atom quantities into a global scalar or vector which -can thus be accessed by fix ave/time. Or it can be a compute defined +that can sum per-atom quantities into a global scalar or vector, which +can then be accessed by fix ave/time. It can also be a compute defined not in your input script, but by :doc:`thermodynamic output ` or other fixes such as :doc:`fix nvt ` or :doc:`fix temp/rescale `. See the doc pages for @@ -198,7 +202,7 @@ global array calculated by the fix is used. See the discussion above for how I can be specified with a wildcard asterisk to effectively specify multiple values. -Note that some fixes only produce their values on certain timesteps, +Note that some fixes only produce their values on certain time steps, which must be compatible with *Nevery*, else an error will result. Users can also write code for their own fix styles and :doc:`add them to LAMMPS `. @@ -228,32 +232,32 @@ vectors, or columns of global arrays. They can also be global arrays, which are converted into a series of global vectors (one per column), as explained above. -The *ave* keyword determines how the values produced every *Nfreq* -steps are averaged with values produced on previous steps that were -multiples of *Nfreq*, before they are accessed by another output -command or written to a file. +The *ave* keyword determines how the values produced every +:math:`N_\text{freq}` steps are averaged with values produced on previous steps +that were multiples of :math:`N_\text{freq}`, before they are accessed by +another output command or written to a file. -If the *ave* setting is *one*, then the values produced on timesteps -that are multiples of *Nfreq* are independent of each other; they are -output as-is without further averaging. +If the *ave* setting is *one*, then the values produced on time steps +that are multiples of :math:`N_\text{freq}` are independent of each other; they +are output as-is without further averaging. If the *ave* setting is *running*, then the values produced on -timesteps that are multiples of *Nfreq* are summed and averaged in a -cumulative sense before being output. Each output value is thus the -average of the value produced on that timestep with all preceding +time steps that are multiples of :math:`N_\text{freq}` are summed and averaged +in a cumulative sense before being output. Each output value is thus the +average of the value produced on that time step with all preceding values. This running average begins when the fix is defined; it can only be restarted by deleting the fix via the :doc:`unfix ` command, or by re-defining the fix by re-specifying it. If the *ave* setting is *window*, then the values produced on -timesteps that are multiples of *Nfreq* are summed and averaged within +time steps that are multiples of *Nfreq* are summed and averaged within a moving "window" of time, so that the last M values are used to -produce the output. E.g. if M = 3 and Nfreq = 1000, then the output -on step 10000 will be the average of the individual values on steps -8000,9000,10000. Outputs on early steps will average over less than M -values if they are not available. +produce the output. For example, if :math:`M = 3` and +:math:`N_\text{freq} = 1000`, then the output on step 10000 will be the average +of the individual values on steps 8000, 9000, and 10000. Outputs on early +steps will average over less than :math:`M` values if they are not available. -The *start* keyword specifies what timestep averaging will begin on. +The *start* keyword specifies what time step averaging will begin on. The default is step 0. Often input values can be 0.0 at time 0, so setting *start* to a larger value can avoid including a 0.0 in a running or windowed average. @@ -262,9 +266,9 @@ The *off* keyword can be used to flag any of the input values. If a value is flagged, it will not be time averaged. Instead the most recent input value will always be stored and output. This is useful if one of more of the inputs produced by a compute or fix or variable -are effectively constant or are simply current values. E.g. they are +are effectively constant or are simply current values (e.g., they are being written to a file with other time-averaged values for purposes -of creating well-formatted output. +of creating well-formatted output). The *file* keyword allows a filename to be specified. Every *Nfreq* steps, one quantity or vector of quantities is written to the file for @@ -288,13 +292,13 @@ effort in Python using the *pyyaml*, *pandas*, and *matplotlib* packages. The *overwrite* keyword will continuously overwrite the output file -with the latest output, so that it only contains one timestep worth of +with the latest output, so that it only contains one time step worth of output. This option can only be used with the *ave running* setting. The *format* keyword sets the numeric format of each value when it is printed to a file via the *file* keyword. Note that all values are floating point quantities. The default format is %g. You can specify -a higher precision if desired, e.g. %20.16g. +a higher precision if desired (e.g., %20.16g). The *title1* and *title2* and *title3* keywords allow specification of the strings that will be printed as the first 2 or 3 lines of the @@ -340,8 +344,8 @@ a YAML format file this name will be in the list of keywords. This fix produces a global scalar or global vector or global array which can be accessed by various :doc:`output commands `. -The values can only be accessed on timesteps that are multiples of -*Nfreq* since that is when averaging is performed. +The values can only be accessed on time steps that are multiples of +:math:`N_\text{freq}` since that is when averaging is performed. A scalar is produced if only a single input value is averaged and *mode* = scalar. A vector is produced if multiple input values are @@ -354,17 +358,18 @@ of rows = length of the input vectors and # of columns = number of inputs. If the fix produces a scalar or vector, then the scalar and each -element of the vector can be either "intensive" or "extensive", +element of the vector can be either "intensive" or "extensive," depending on whether the values contributing to the scalar or vector -element are "intensive" or "extensive". If the fix produces an array, +element are "intensive" or "extensive." If the fix produces an array, then all elements in the array must be the same, either "intensive" or -"extensive". If a compute or fix provides the value being time +"extensive." If a compute or fix provides the value being time averaged, then the compute or fix determines whether the value is intensive or extensive; see the page for that compute or fix for further info. Values produced by a variable are treated as intensive. No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. Restrictions """""""""""" @@ -373,7 +378,8 @@ Restrictions Related commands """""""""""""""" -:doc:`compute `, :doc:`fix ave/atom `, :doc:`fix ave/chunk `, :doc:`fix ave/histo `, +:doc:`compute `, :doc:`fix ave/atom `, +:doc:`fix ave/chunk `, :doc:`fix ave/histo `, :doc:`variable `, :doc:`fix ave/correlate `, Default diff --git a/doc/src/fix_aveforce.rst b/doc/src/fix_aveforce.rst index 414fa497ed..ea535697f4 100644 --- a/doc/src/fix_aveforce.rst +++ b/doc/src/fix_aveforce.rst @@ -6,7 +6,7 @@ fix aveforce command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID aveforce fx fy fz keyword value ... @@ -48,13 +48,13 @@ component. The actual force on each atom is then set to the average value plus the component specified in this command. This means each atom in the group receives the same force. -Any of the fx,fy,fz values can be specified as NULL which means the -force in that dimension is not changed. Note that this is not the +Any of the *fx*, *fy*, or *fz* values can be specified as :code:`NULL`, which +means the force in that dimension is not changed. Note that this is not the same as specifying a 0.0 value, since that sets all forces to the same average value without adding in any additional force. -Any of the 3 quantities defining the force components can be specified -as an equal-style :doc:`variable `, namely *fx*, *fy*, *fz*\ . +Any of the three quantities defining the force components, namely *fx*, *fy*, +and *fz*, can be specified as an equal-style :doc:`variable `\ . If the value is a variable, it should be specified as v_name, where name is the variable name. In this case, the variable will be evaluated each timestep, and its value used to determine the average @@ -78,17 +78,17 @@ to it. Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -No information about this fix is written to :doc:`binary restart files `. +No information about this fix is written to +:doc:`binary restart files `. The :doc:`fix_modify ` *respa* option is supported by this fix. This allows to set at which level of the :doc:`r-RESPA ` integrator the fix is adding its forces. Default is the outermost level. -This fix computes a global 3-vector of forces, which can be accessed +This fix computes a global three-vector of forces, which can be accessed by various :doc:`output commands `. This is the total force on the group of atoms before the forces on individual atoms are -changed by the fix. The vector values calculated by this fix are -"extensive". +changed by the fix. The vector values calculated by this fix are "extensive". No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. diff --git a/doc/src/fix_balance.rst b/doc/src/fix_balance.rst index 66457cb61a..7afb077881 100644 --- a/doc/src/fix_balance.rst +++ b/doc/src/fix_balance.rst @@ -6,7 +6,7 @@ fix balance command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID balance Nfreq thresh style args keyword args ... @@ -19,7 +19,7 @@ Syntax .. parsed-literal:: shift args = dimstr Niter stopthresh - dimstr = sequence of letters containing "x" or "y" or "z", each not more than once + dimstr = sequence of letters containing *x* or *y* or *z*, each not more than once Niter = # of times to iterate within each dimension of dimstr sequence stopthresh = stop balancing when this imbalance threshold is reached *rcb* args = none @@ -72,10 +72,10 @@ perform "static" balancing, before or between runs, see the Load-balancing is typically most useful if the particles in the simulation box have a spatially-varying density distribution or where the computational cost varies significantly between different -atoms. E.g. a model of a vapor/liquid interface, or a solid with +atoms (e.g., a model of a vapor/liquid interface, or a solid with an irregular-shaped geometry containing void regions, or -:doc:`hybrid pair style simulations ` which combine -pair styles with different computational cost. In these cases, the +:doc:`hybrid pair style simulations ` that combine +pair styles with different computational cost). In these cases, the LAMMPS default of dividing the simulation box volume into a regular-spaced grid of 3d bricks, with one equal-volume sub-domain per processor, may assign numbers of particles per processor in a @@ -92,28 +92,30 @@ processor. .. note:: The weighting options listed above are documented with the - :doc:`balance ` command in :ref:`this section of the balance command ` doc page. That section + :doc:`balance ` command in :ref:`this section of the balance + command ` doc page. That section describes the various weighting options and gives a few examples of how they can be used. The weighting options are the same for both the fix balance and :doc:`balance ` commands. Note that the :doc:`processors ` command allows some control over how the box volume is split across processors. Specifically, for -a Px by Py by Pz grid of processors, it allows choice of Px, Py, and -Pz, subject to the constraint that Px \* Py \* Pz = P, the total number -of processors. This is sufficient to achieve good load-balance for +a :math:`P_x \times P_y \times P_z` grid of processors, it allows choices of +:math:`P_x`, :math:`P_y`, and :math:`P_z` subject to the constraint that +:math:`P_x P_y P_z = P`, the total number of processors. +This is sufficient to achieve good load-balance for some problems on some processor counts. However, all the processor -sub-domains will still have the same shape and same volume. +sub-domains will still have the same shape and the same volume. -On a particular timestep, a load-balancing operation is only performed +On a particular time step, a load-balancing operation is only performed if the current "imbalance factor" in particles owned by each processor exceeds the specified *thresh* parameter. The imbalance factor is defined as the maximum number of particles (or weight) owned by any processor, divided by the average number of particles (or weight) per -processor. Thus an imbalance factor of 1.0 is perfect balance. +processor. Thus, an imbalance factor of 1.0 is perfect balance. As an example, for 10000 particles running on 10 processors, if the -most heavily loaded processor has 1200 particles, then the factor is +most heavily loaded processor has 1200 particles, then the imbalance factor is 1.2, meaning there is a 20% imbalance. Note that re-balances can be forced even if the current balance is perfect (1.0) be specifying a *thresh* < 1.0. @@ -125,28 +127,29 @@ forced even if the current balance is perfect (1.0) be specifying a may not be achieved. For example, "grid" methods (defined below) that create a logical 3d grid cannot achieve perfect balance for many irregular distributions of particles. Likewise, if a portion of the - system is a perfect lattice, e.g. the initial system is generated by - the :doc:`create_atoms ` command, then "grid" methods may - be unable to achieve exact balance. This is because entire lattice - planes will be owned or not owned by a single processor. + system is a perfect, non-rotated lattice (e.g., the initial system is + generated by the :doc:`create_atoms ` command with no + rotations), then "grid" methods may be unable to achieve exact balance. + This is because entire lattice planes will be owned or not owned by a single + processor. .. note:: The imbalance factor is also an estimate of the maximum speed-up you can hope to achieve by running a perfectly balanced simulation - versus an imbalanced one. In the example above, the 10000 particle + versus an imbalanced one. In the example above, the 10000-particle simulation could run up to 20% faster if it were perfectly balanced, versus when imbalanced. However, computational cost is not strictly proportional to particle count, and changing the relative size and shape of processor sub-domains may lead to additional computational - and communication overheads, e.g. in the PPPM solver used via the - :doc:`kspace_style ` command. Thus you should benchmark + and communication overheads (e.g., in the PPPM solver used via the + :doc:`kspace_style ` command). Thus, you should benchmark the run times of a simulation before and after balancing. ---------- The method used to perform a load balance is specified by one of the -listed styles, which are described in detail below. There are 2 kinds +listed styles, which are described in detail below. There are two kinds of styles. The *shift* style is a "grid" method which produces a logical 3d grid @@ -198,11 +201,12 @@ The *group-ID* is ignored. However the impact of balancing on different groups of atoms can be affected by using the *group* weight style as described below. -The *Nfreq* setting determines how often a re-balance is performed. If -*Nfreq* > 0, then re-balancing will occur every *Nfreq* steps. Each -time a re-balance occurs, a reneighboring is triggered, so *Nfreq* -should not be too small. If *Nfreq* = 0, then re-balancing will be -done every time reneighboring normally occurs, as determined by the +The :math:`N_\text{freq}` setting determines how often a re-balance is +performed. If :math:`N_\text{freq} > 0`, then re-balancing will occur every +:math:`N_\text{freq}` steps. Each time a re-balance occurs, a reneighboring is +triggered, so :math:`N_\text{freq}` should not be too small. If +:math:`N_\text{freq} = 0`, then re-balancing will be done every time +reneighboring normally occurs, as determined by the the :doc:`neighbor ` and :doc:`neigh_modify ` command settings. @@ -216,7 +220,7 @@ above. It changes the positions of cutting planes between processors in an iterative fashion, seeking to reduce the imbalance factor. The *dimstr* argument is a string of characters, each of which must be -an "x" or "y" or "z". Each character can appear zero or one time, +*x* or *y* or *z*. Each character can appear zero or one time, since there is no advantage to balancing on a dimension more than once. You should normally only list dimensions where you expect there to be a density variation in the particles. @@ -224,8 +228,8 @@ to be a density variation in the particles. Balancing proceeds by adjusting the cutting planes in each of the dimensions listed in *dimstr*, one dimension at a time. For a single dimension, the balancing operation (described below) is iterated on up -to *Niter* times. After each dimension finishes, the imbalance factor -is re-computed, and the balancing operation halts if the *stopthresh* +to :math:`N_\text{iter}` times. After each dimension finishes, the imbalance +factor is re-computed, and the balancing operation halts if the *stopthresh* criterion is met. A re-balance operation in a single dimension is performed using a @@ -265,15 +269,15 @@ the normal reneighboring procedure. by the extent of a processor's sub-domain in one dimension. The size of this bracketing region shrinks based on the local density, as described above, which should typically be 1/2 or more every - iteration. Thus if *Niter* is specified as 10, the cutting plane will - typically be positioned to better than 1 part in 1000 accuracy - (relative to the perfect target position). For *Niter* = 20, it will - be accurate to better than 1 part in a million. Thus there is no need - to set *Niter* to a large value. This is especially true if you are - re-balancing often enough that each time you expect only an incremental - adjustment in the cutting planes is necessary. LAMMPS will check if - the threshold accuracy is reached (in a dimension) is less iterations - than *Niter* and exit early. + iteration. Thus if :math:`N_\text{iter}` is specified as 10, the cutting + plane will typically be positioned to better than 1 part in 1000 accuracy + (relative to the perfect target position). For :math:`N_\text{iter} = 20`, + it will be accurate to better than 1 part in a million. Thus there is no + need to set :math:`N_\text{iter}` to a large value. This is especially true + if you are re-balancing often enough that each time you expect only an + incremental adjustment in the cutting planes is necessary. LAMMPS will + check if the threshold accuracy is reached (in a dimension) is less + iterations than :math:`N_\text{iter}` and exit early. ---------- @@ -281,12 +285,12 @@ The *rcb* style invokes a "tiled" method for balancing, as described above. It performs a recursive coordinate bisectioning (RCB) of the simulation domain. The basic idea is as follows. -The simulation domain is cut into 2 boxes by an axis-aligned cut in +The simulation domain is cut into two boxes by an axis-aligned cut in the longest dimension, leaving one new box on either side of the cut. -All the processors are also partitioned into 2 groups, half assigned +All the processors are also partitioned into two groups, half assigned to the box on the lower side of the cut, and half to the box on the -upper side. (If the processor count is odd, one side gets an extra -processor.) The cut is positioned so that the number of atoms in the +upper side. If the processor count is odd, one side gets an extra +processor. The cut is positioned so that the number of atoms in the lower box is exactly the number that the processors assigned to that box should own for load balance to be perfect. This also makes load balance for the upper box perfect. The positioning is done @@ -309,7 +313,7 @@ results of each re-balancing operation. The file contains the bounds of the sub-domain for each processor after the balancing operation completes. The format of the file is compatible with the `Pizza.py `_ *mdump* tool which has support for manipulating and -visualizing mesh files. An example is shown here for a balancing by 4 +visualizing mesh files. An example is shown here for a balancing by four processors for a 2d problem: .. parsed-literal:: @@ -349,27 +353,28 @@ processors for a 2d problem: 3 1 9 10 11 12 4 1 13 14 15 16 -The coordinates of all the vertices are listed in the NODES section, 5 -per processor. Note that the 4 sub-domains share vertices, so there +The coordinates of all the vertices are listed in the NODES section, five +per processor. Note that the four sub-domains share vertices, so there will be duplicate nodes in the list. -The "SQUARES" section lists the node IDs of the 4 vertices in a +The "SQUARES" section lists the node IDs of the four vertices in a rectangle for each processor (1 to 4). -For a 3d problem, the syntax is similar with 8 vertices listed for -each processor, instead of 4, and "SQUARES" replaced by "CUBES". +For a 3d problem, the syntax is similar but with eight vertices listed for +each processor instead of four, and "SQUARES" replaced by "CUBES." ---------- Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options -are relevant to this fix. +No information about this fix is written to +:doc:`binary restart files `. None of the +:doc:`fix_modify ` options are relevant to this fix. This fix computes a global scalar which is the imbalance factor after the most recent re-balance and a global vector of length 3 with -additional information about the most recent re-balancing. The 3 +additional information about the most recent re-balancing. The three values in the vector are as follows: * 1 = max # of particles per processor @@ -380,22 +385,24 @@ As explained above, the imbalance factor is the ratio of the maximum number of particles (or total weight) on any processor to the average number of particles (or total weight) per processor. -These quantities can be accessed by various :doc:`output commands `. The scalar and vector values calculated -by this fix are "intensive". +These quantities can be accessed by various +:doc:`output commands `. The scalar and vector values calculated +by this fix are "intensive." No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. ---------- Restrictions """""""""""" -For 2d simulations, the *z* style cannot be used. Nor can a "z" +For 2d simulations, the *z* style cannot be used, nor can *z* appear in *dimstr* for the *shift* style. Balancing through recursive bisectioning (\ *rcb* style) requires -:doc:`comm_style tiled ` +:doc:`comm_style tiled `\ . Related commands """""""""""""""" diff --git a/doc/src/pair_mesocnt.rst b/doc/src/pair_mesocnt.rst index e150c66721..4833ea6eb8 100644 --- a/doc/src/pair_mesocnt.rst +++ b/doc/src/pair_mesocnt.rst @@ -92,7 +92,7 @@ segments. Friction forces are a function of the relative velocity between a segment and its neighboring approximate chain (even in *segment* mode) and only act along the axes of the interacting segment and chain. In this potential, friction forces acting per unit length -of a nanotube segent are modelled as a shifted logistic function: +of a nanotube segment are modelled as a shifted logistic function: .. math:: From d6d6238d9f1307f50159e949c2ec0ddc401d651d Mon Sep 17 00:00:00 2001 From: Akhlak Mahmood <109297014+akhlakm@users.noreply.github.com> Date: Fri, 2 Sep 2022 21:29:30 -0400 Subject: [PATCH 36/71] improve error message for fix_nve --- src/fix_nve.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp index 728036128a..a4c9060e6a 100644 --- a/src/fix_nve.cpp +++ b/src/fix_nve.cpp @@ -29,7 +29,7 @@ FixNVE::FixNVE(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { if (!utils::strmatch(style,"^nve/sphere") && narg < 3) - error->all(FLERR,"Illegal fix nve command"); + utils::missing_cmd_args(FLERR, "fix nve", error); dynamic_group_allow = 1; time_integrate = 1; From 40b1b1c48214342137ebfe3579287ed35c7bbc83 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Sep 2022 21:33:30 -0400 Subject: [PATCH 37/71] support paths with blanks and avoid race condition when updating potentials --- cmake/Modules/LAMMPSUtils.cmake | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake index 9f624fc007..9b75209e16 100644 --- a/cmake/Modules/LAMMPSUtils.cmake +++ b/cmake/Modules/LAMMPSUtils.cmake @@ -110,14 +110,16 @@ function(FetchPotentials pkgfolder potfolder) math(EXPR plusone "${blank}+1") string(SUBSTRING ${line} 0 ${blank} pot) string(SUBSTRING ${line} ${plusone} -1 sum) - if(EXISTS ${LAMMPS_POTENTIALS_DIR}/${pot}) + if(EXISTS "${LAMMPS_POTENTIALS_DIR}/${pot}") file(MD5 "${LAMMPS_POTENTIALS_DIR}/${pot}" oldsum) endif() if(NOT sum STREQUAL oldsum) - message(STATUS "Checking external potential ${pot} from ${LAMMPS_POTENTIALS_URL}") - file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${CMAKE_BINARY_DIR}/${pot}" + message(STATUS "Downloading external potential ${pot} from ${LAMMPS_POTENTIALS_URL}") + string(MD5 TMP_EXT "${CMAKE_BINARY_DIR}") + file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${CMAKE_BINARY_DIR}/${pot}.${TMP_EXT}" EXPECTED_HASH MD5=${sum} SHOW_PROGRESS) - file(COPY "${CMAKE_BINARY_DIR}/${pot}" DESTINATION ${LAMMPS_POTENTIALS_DIR}) + file(COPY "${CMAKE_BINARY_DIR}/${pot}.${TMP_EXT}" DESTINATION "${LAMMPS_POTENTIALS_DIR}") + file(RENAME "${LAMMPS_POTENTIALS_DIR}/${pot}.${TMP_EXT}" "${LAMMPS_POTENTIALS_DIR}/${pot}") endif() endforeach() endif() From 54d78e2f8e2c157389f5aa40304da8038bf3c63e Mon Sep 17 00:00:00 2001 From: Akhlak Mahmood <109297014+akhlakm@users.noreply.github.com> Date: Fri, 2 Sep 2022 21:46:28 -0400 Subject: [PATCH 38/71] improve error messages on fix_nve_sphere --- src/fix_nve_sphere.cpp | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/src/fix_nve_sphere.cpp b/src/fix_nve_sphere.cpp index 5cc9167ed5..94397dc6b8 100644 --- a/src/fix_nve_sphere.cpp +++ b/src/fix_nve_sphere.cpp @@ -35,7 +35,8 @@ enum{NODLM,DLM}; FixNVESphere::FixNVESphere(LAMMPS *lmp, int narg, char **arg) : FixNVE(lmp, narg, arg) { - if (narg < 3) error->all(FLERR,"Illegal fix nve/sphere command"); + if (narg < 3) utils::missing_cmd_args(FLERR, "fix nve/sphere", error); + time_integrate = 1; @@ -49,12 +50,12 @@ FixNVESphere::FixNVESphere(LAMMPS *lmp, int narg, char **arg) : int iarg = 3; while (iarg < narg) { if (strcmp(arg[iarg],"update") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix nve/sphere command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nve/sphere update", error); if (strcmp(arg[iarg+1],"dipole") == 0) extra = DIPOLE; else if (strcmp(arg[iarg+1],"dipole/dlm") == 0) { extra = DIPOLE; dlm = DLM; - } else error->all(FLERR,"Illegal fix nve/sphere command"); + } else error->all(FLERR,"Unknown keyword in fix nve/sphere update command: {}",arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"disc")==0) { @@ -63,7 +64,7 @@ FixNVESphere::FixNVESphere(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR,"Fix nve/sphere disc requires 2d simulation"); iarg++; } - else error->all(FLERR,"Illegal fix nve/sphere command"); + else error->all(FLERR,"Unknown keyword in fix nve/sphere command: {}",arg[iarg]); } // error checks From 1f813a5eae752cf5995d59a278cd0c8eea9acfc1 Mon Sep 17 00:00:00 2001 From: Akhlak Mahmood <109297014+akhlakm@users.noreply.github.com> Date: Fri, 2 Sep 2022 21:47:56 -0400 Subject: [PATCH 39/71] improve error message on fix_nve_noforce --- src/fix_nve_noforce.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fix_nve_noforce.cpp b/src/fix_nve_noforce.cpp index 7b79dcc267..9124dfac3e 100644 --- a/src/fix_nve_noforce.cpp +++ b/src/fix_nve_noforce.cpp @@ -25,7 +25,7 @@ using namespace FixConst; FixNVENoforce::FixNVENoforce(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg != 3) error->all(FLERR, "Illegal fix nve/noforce command"); + if (narg != 3) utils::missing_cmd_args(FLERR, "fix nve/noforce", error); time_integrate = 1; } From ffff660dd21344586f5f1dad76000d7d1d3711be Mon Sep 17 00:00:00 2001 From: Akhlak Mahmood <109297014+akhlakm@users.noreply.github.com> Date: Fri, 2 Sep 2022 21:49:55 -0400 Subject: [PATCH 40/71] improve error messages on fix_nve_limit --- src/fix_nve_limit.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp index cb6d7c7302..fdebcf5bfe 100644 --- a/src/fix_nve_limit.cpp +++ b/src/fix_nve_limit.cpp @@ -32,7 +32,7 @@ using namespace FixConst; FixNVELimit::FixNVELimit(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg != 4) error->all(FLERR,"Illegal fix nve/limit command"); + if (narg != 4) utils::missing_cmd_args(FLERR, "fix nve/limit", error); time_integrate = 1; scalar_flag = 1; From 8121ec023acedf0625bcfcdc3b55f08ee896d541 Mon Sep 17 00:00:00 2001 From: Akhlak Mahmood <109297014+akhlakm@users.noreply.github.com> Date: Fri, 2 Sep 2022 22:00:04 -0400 Subject: [PATCH 41/71] fix trailing whitespace --- src/fix_nve_sphere.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/src/fix_nve_sphere.cpp b/src/fix_nve_sphere.cpp index 94397dc6b8..8ece78d011 100644 --- a/src/fix_nve_sphere.cpp +++ b/src/fix_nve_sphere.cpp @@ -36,7 +36,6 @@ FixNVESphere::FixNVESphere(LAMMPS *lmp, int narg, char **arg) : FixNVE(lmp, narg, arg) { if (narg < 3) utils::missing_cmd_args(FLERR, "fix nve/sphere", error); - time_integrate = 1; From 294a1c216893cd6439ad6236be4822d95c101dea Mon Sep 17 00:00:00 2001 From: Ben Menadue Date: Tue, 6 Sep 2022 08:54:59 +1000 Subject: [PATCH 42/71] Use primary context in CUDA GPU code. Since LAMMPS uses the low-level driver API of CUDA, it needs to ensure that it is in the correct context when invoking such functions. At the moment it creates and switches to its own context inside `UCL_Device::set` but then assumes that the driver is still in that context for subsequent calls into CUDA; if another part of the program uses a different context (such as the CUDA runtime using the "primary" context) this will cause failures inside LAMMPS. This patch changes the context creation to instead use the primary context for the requested device. While it's not perfect, in that it still doesn't ensure that it's in the correct context before making driver API calls, it at least allows it to work with libraries that use the runtime API. --- lib/gpu/geryon/nvd_device.h | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/lib/gpu/geryon/nvd_device.h b/lib/gpu/geryon/nvd_device.h index 80414c9873..36e34cb0f1 100644 --- a/lib/gpu/geryon/nvd_device.h +++ b/lib/gpu/geryon/nvd_device.h @@ -316,6 +316,7 @@ class UCL_Device { std::vector _cq; CUdevice _cu_device; CUcontext _context; + CUcontext _old_context; }; // Grabs the properties for all devices @@ -391,8 +392,9 @@ int UCL_Device::set_platform(const int pid) { int UCL_Device::set(int num) { clear(); _device=_properties[num].device_id; + CU_SAFE_CALL_NS(cuCtxGetCurrent(&_old_context)); CU_SAFE_CALL_NS(cuDeviceGet(&_cu_device,_device)); - CUresult err=cuCtxCreate(&_context,0,_cu_device); + CUresult err=cuDevicePrimaryCtxRetain(&_context,_cu_device); if (err!=CUDA_SUCCESS) { #ifndef UCL_NO_EXIT std::cerr << "UCL Error: Could not access accelerator number " << num @@ -401,13 +403,17 @@ int UCL_Device::set(int num) { #endif return UCL_ERROR; } + if (_context != _old_context) { + CU_SAFE_CALL_NS(cuCtxSetCurrent(_context)); + } return UCL_SUCCESS; } void UCL_Device::clear() { if (_device>-1) { for (int i=1; i Date: Tue, 6 Sep 2022 08:19:05 -0600 Subject: [PATCH 43/71] Output model loading statements on one proc --- src/ML-IAP/mliap_model_python.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/ML-IAP/mliap_model_python.cpp b/src/ML-IAP/mliap_model_python.cpp index 8f88fb319d..acbf2ed92d 100644 --- a/src/ML-IAP/mliap_model_python.cpp +++ b/src/ML-IAP/mliap_model_python.cpp @@ -26,6 +26,7 @@ #include "pair_mliap.h" #include "python_compat.h" #include "utils.h" +#include "comm.h" #include @@ -104,7 +105,7 @@ void MLIAPModelPython::read_coeffs(char *fname) if (loaded) { this->connect_param_counts(); } else { - utils::logmesg(lmp, "Loading python model deferred.\n"); + if (comm->me == 0) utils::logmesg(lmp, "Loading python model deferred.\n"); } } From bd7a7d4f74714a79c822c5fe1f4181599aa06df1 Mon Sep 17 00:00:00 2001 From: rohskopf Date: Tue, 6 Sep 2022 08:21:01 -0600 Subject: [PATCH 44/71] Working MD with 2 atom types --- python/lammps/mliap/pytorch.py | 25 ++++++++++++++++++++++--- 1 file changed, 22 insertions(+), 3 deletions(-) diff --git a/python/lammps/mliap/pytorch.py b/python/lammps/mliap/pytorch.py index 9aa2da80f4..04602926ff 100644 --- a/python/lammps/mliap/pytorch.py +++ b/python/lammps/mliap/pytorch.py @@ -134,6 +134,9 @@ class TorchWrapper(torch.nn.Module): descriptors = torch.from_numpy(descriptors).to(dtype=self.dtype, device=self.device).requires_grad_(True) elems = torch.from_numpy(elems).to(dtype=torch.long, device=self.device) - 1 + #print(self.model) + #print("ASDFASDF") + with torch.autograd.enable_grad(): energy_nn = self.model(descriptors, elems) @@ -300,7 +303,7 @@ class ElemwiseModels(torch.nn.Module): self.subnets = subnets self.n_types = n_types - def forward(self, descriptors, elems): + def forward(self, descriptors, elems, dtype=torch.float64): """ Feeds descriptors to network model after adding zeros into descriptor columns relating to different atom types @@ -319,8 +322,24 @@ class ElemwiseModels(torch.nn.Module): Per atom attribute computed by the network model """ - per_atom_attributes = torch.zeros(elems.size[0]) + #print("^^^^^^") + #print(elems) + #print(elems.size(dim=0)) + #print(descriptors.dtype) + + self.dtype=dtype + self.to(self.dtype) + self.subnets[0].to(torch.float64) + self.subnets[1].to(torch.float64) + + per_atom_attributes = torch.zeros(elems.size(dim=0), dtype=torch.float64) + #print("^^^^^ -----") + given_elems, elem_indices = torch.unique(elems, return_inverse=True) + #print(per_atom_attributes.size()) + #print(elem_indices.size()) for i, elem in enumerate(given_elems): - per_atom_attribute[elem_indices == i] = self.subnets[elem](descriptors[elem_indices == i]) + #print(descriptors.size()) + #print(self.subnets[elem](descriptors).flatten().size()) + per_atom_attributes[elem_indices == i] = self.subnets[elem](descriptors[elem_indices == i]).flatten() return per_atom_attributes From 341f5cf40d4be41f6f3f0c077a3f2eb3f54dcb8e Mon Sep 17 00:00:00 2001 From: rohskopf Date: Tue, 6 Sep 2022 08:40:43 -0600 Subject: [PATCH 45/71] Ensure all subnets are proper dtype --- python/lammps/mliap/pytorch.py | 16 ++-------------- 1 file changed, 2 insertions(+), 14 deletions(-) diff --git a/python/lammps/mliap/pytorch.py b/python/lammps/mliap/pytorch.py index 04602926ff..9753c4bcd8 100644 --- a/python/lammps/mliap/pytorch.py +++ b/python/lammps/mliap/pytorch.py @@ -322,24 +322,12 @@ class ElemwiseModels(torch.nn.Module): Per atom attribute computed by the network model """ - #print("^^^^^^") - #print(elems) - #print(elems.size(dim=0)) - #print(descriptors.dtype) - self.dtype=dtype self.to(self.dtype) - self.subnets[0].to(torch.float64) - self.subnets[1].to(torch.float64) - - per_atom_attributes = torch.zeros(elems.size(dim=0), dtype=torch.float64) - #print("^^^^^ -----") + per_atom_attributes = torch.zeros(elems.size(dim=0), dtype=self.dtype) given_elems, elem_indices = torch.unique(elems, return_inverse=True) - #print(per_atom_attributes.size()) - #print(elem_indices.size()) for i, elem in enumerate(given_elems): - #print(descriptors.size()) - #print(self.subnets[elem](descriptors).flatten().size()) + self.subnets[elem].to(self.dtype) per_atom_attributes[elem_indices == i] = self.subnets[elem](descriptors[elem_indices == i]).flatten() return per_atom_attributes From e563eb41c1b629b2641234739e5795ffd7d9757f Mon Sep 17 00:00:00 2001 From: rohskopf Date: Tue, 6 Sep 2022 09:08:42 -0600 Subject: [PATCH 46/71] Remove unnecessary comments --- python/lammps/mliap/pytorch.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/python/lammps/mliap/pytorch.py b/python/lammps/mliap/pytorch.py index 9753c4bcd8..d699c239b0 100644 --- a/python/lammps/mliap/pytorch.py +++ b/python/lammps/mliap/pytorch.py @@ -134,9 +134,6 @@ class TorchWrapper(torch.nn.Module): descriptors = torch.from_numpy(descriptors).to(dtype=self.dtype, device=self.device).requires_grad_(True) elems = torch.from_numpy(elems).to(dtype=torch.long, device=self.device) - 1 - #print(self.model) - #print("ASDFASDF") - with torch.autograd.enable_grad(): energy_nn = self.model(descriptors, elems) From 61a72846769a73eee4a1f443f4fb46f9fb3a7043 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 6 Sep 2022 23:02:59 -0400 Subject: [PATCH 47/71] fix broken formatting --- doc/src/compute_property_atom.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/compute_property_atom.rst b/doc/src/compute_property_atom.rst index dad83ee79c..71cf4dda72 100644 --- a/doc/src/compute_property_atom.rst +++ b/doc/src/compute_property_atom.rst @@ -198,8 +198,8 @@ Related commands """""""""""""""" :doc:`dump custom `, :doc:`compute reduce `, -:doc:`fix ave/atom `, :doc:`fix ave/chunk` -:doc:``, `fix property/atom ` +:doc:`fix ave/atom `, :doc:`fix ave/chunk `, +:doc:`fix property/atom ` Default """"""" From 5c73befc66c212171d39bae37f14801ee364c75f Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 7 Sep 2022 13:57:20 -0600 Subject: [PATCH 48/71] upgrade to MDI 1.4.9 --- cmake/Modules/Packages/MDI.cmake | 4 ++-- lib/mdi/Install.py | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake index 70e2ed78c2..0c6bf81ec1 100644 --- a/cmake/Modules/Packages/MDI.cmake +++ b/cmake/Modules/Packages/MDI.cmake @@ -11,8 +11,8 @@ 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/v1.4.7.tar.gz" CACHE STRING "URL for MDI tarball") - set(MDI_MD5 "eaafc1714816e99fabf2d5cf78dfeabf" CACHE STRING "MD5 checksum for MDI tarball") + set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.9.tar.gz" CACHE STRING "URL for MDI tarball") + set(MDI_MD5 "705ddb6b0018a542d39f17cc45c67bd9" CACHE STRING "MD5 checksum for MDI tarball") mark_as_advanced(MDI_URL) mark_as_advanced(MDI_MD5) enable_language(C) diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py index 902fa261e2..b039599cb5 100644 --- a/lib/mdi/Install.py +++ b/lib/mdi/Install.py @@ -32,12 +32,12 @@ make lib-mdi args="-m mpi" # build MDI lib with same settings as in the mpi Make # settings -version = "1.4.7" +version = "1.4.9" url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version # known checksums for different MDI versions. used to validate the download. checksums = { \ - '1.4.1' : 'f9505fccd4c79301a619f6452dad4ad9', \ + '1.4.9' : '705ddb6b0018a542d39f17cc45c67bd9', \ } # print error message or help From 4938bc6c701a2f7ab5705e1d0775c7646fba1ec1 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 7 Sep 2022 14:28:16 -0600 Subject: [PATCH 49/71] change LATTE howto README --- examples/QM/LATTE/README | 9 --------- 1 file changed, 9 deletions(-) diff --git a/examples/QM/LATTE/README b/examples/QM/LATTE/README index 00a66fbc7a..7c90d581b5 100644 --- a/examples/QM/LATTE/README +++ b/examples/QM/LATTE/README @@ -142,14 +142,5 @@ lmp_mpi -mdi \ "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \ -in in.series.mdi.plugin -log log.series.mdi.plugin.1 - - -valgrind --trace-children=yes --track-origins=yes --keep-debuginfo=yes \ -lmp_mpi -mdi \ - "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \ - -in in.series.mdi.plugin -log log.series.mdi.plugin.1 - - - NOTE: The -plugin_path needs to point to where LATTE was built in step (2). From c3af05c4fb813bccee2ac260782d3baa86ba9e6c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Sep 2022 20:47:01 -0400 Subject: [PATCH 50/71] extend the length to which the regex matcher checks strings to 256 chars. --- src/utils.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/utils.cpp b/src/utils.cpp index eb9e48985a..aaca268174 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1516,8 +1516,8 @@ static int re_matchp(const char *text, re_t pattern, int *matchlen); /* Definitions: */ -#define MAX_REGEXP_OBJECTS 30 /* Max number of regex symbols in expression. */ -#define MAX_CHAR_CLASS_LEN 40 /* Max length of character-class buffer in. */ +#define MAX_REGEXP_OBJECTS 256 /* Max number of regex symbols in expression. */ +#define MAX_CHAR_CLASS_LEN 256 /* Max length of character-class buffer in. */ enum { RX_UNUSED, From d2587cd45e88de62dcf48df5c042a45ee6e06cf7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Sep 2022 21:06:01 -0400 Subject: [PATCH 51/71] print an error if the filename before '*' is too long for the regex matcher --- src/read_restart.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/read_restart.cpp b/src/read_restart.cpp index a7fb5a828d..ec44039334 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -559,6 +559,10 @@ std::string ReadRestart::file_search(const std::string &inpfile) bigint maxnum = -1; loc = pattern.find('*'); if (loc != std::string::npos) { + // the regex matcher in utils::strmatch() only checks the first 256 characters. + if (loc > 256) + error->one(FLERR, "Filename part before '*' is too long to find restart with largest step"); + // convert pattern to equivalent regexp pattern.replace(loc,1,"\\d+"); From d9785af63fbf1800df672d9d7ac558cecaf2ccef Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 8 Sep 2022 11:24:28 -0600 Subject: [PATCH 52/71] archive example results --- examples/QM/LATTE/README | 36 +- examples/QM/LATTE/dump.8Sep22.aimd.mpi.1 | 315 + examples/QM/LATTE/dump.8Sep22.aimd.mpi.2 | 315 + examples/QM/LATTE/dump.8Sep22.aimd.plugin | 315 + .../QM/LATTE/dump.8Sep22.series.mpi.1.2uo2 | 15 + .../QM/LATTE/dump.8Sep22.series.mpi.1.3uo2 | 18 + .../QM/LATTE/dump.8Sep22.series.mpi.1.4uo2 | 21 + .../QM/LATTE/dump.8Sep22.series.mpi.2.2uo2 | 15 + .../QM/LATTE/dump.8Sep22.series.mpi.2.3uo2 | 18 + .../QM/LATTE/dump.8Sep22.series.mpi.2.4uo2 | 21 + .../QM/LATTE/dump.8Sep22.series.plugin.2uo2 | 15 + .../QM/LATTE/dump.8Sep22.series.plugin.3uo2 | 18 + .../QM/LATTE/dump.8Sep22.series.plugin.4uo2 | 21 + examples/QM/LATTE/{in.aimd.mdi => in.aimd} | 2 +- examples/QM/LATTE/in.aimd.fixlatte | 27 - .../{in.aimd.mdi.plugin => in.aimd.plugin} | 2 +- .../QM/LATTE/{in.series.mdi => in.series} | 2 +- ...{in.series.mdi.plugin => in.series.plugin} | 0 .../QM/LATTE/log.8Sep22.aimd.lammps.mpi.1 | 102 + .../QM/LATTE/log.8Sep22.aimd.lammps.mpi.2 | 102 + .../QM/LATTE/log.8Sep22.aimd.lammps.plugin | 103 + examples/QM/LATTE/log.8Sep22.aimd.latte.1 | 12604 ++++++++++++++++ examples/QM/LATTE/log.8Sep22.aimd.latte.2 | 12604 ++++++++++++++++ .../QM/LATTE/log.8Sep22.aimd.latte.plugin | 12604 ++++++++++++++++ .../QM/LATTE/log.8Sep22.series.lammps.mpi.1 | 263 + .../QM/LATTE/log.8Sep22.series.lammps.mpi.2 | 263 + .../QM/LATTE/log.8Sep22.series.lammps.plugin | 256 + examples/QM/LATTE/log.8Sep22.series.latte.1 | 3209 ++++ examples/QM/LATTE/log.8Sep22.series.latte.2 | 3209 ++++ 29 files changed, 46444 insertions(+), 51 deletions(-) create mode 100644 examples/QM/LATTE/dump.8Sep22.aimd.mpi.1 create mode 100644 examples/QM/LATTE/dump.8Sep22.aimd.mpi.2 create mode 100644 examples/QM/LATTE/dump.8Sep22.aimd.plugin create mode 100644 examples/QM/LATTE/dump.8Sep22.series.mpi.1.2uo2 create mode 100644 examples/QM/LATTE/dump.8Sep22.series.mpi.1.3uo2 create mode 100644 examples/QM/LATTE/dump.8Sep22.series.mpi.1.4uo2 create mode 100644 examples/QM/LATTE/dump.8Sep22.series.mpi.2.2uo2 create mode 100644 examples/QM/LATTE/dump.8Sep22.series.mpi.2.3uo2 create mode 100644 examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2 create mode 100644 examples/QM/LATTE/dump.8Sep22.series.plugin.2uo2 create mode 100644 examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2 create mode 100644 examples/QM/LATTE/dump.8Sep22.series.plugin.4uo2 rename examples/QM/LATTE/{in.aimd.mdi => in.aimd} (91%) delete mode 100644 examples/QM/LATTE/in.aimd.fixlatte rename examples/QM/LATTE/{in.aimd.mdi.plugin => in.aimd.plugin} (91%) rename examples/QM/LATTE/{in.series.mdi => in.series} (92%) rename examples/QM/LATTE/{in.series.mdi.plugin => in.series.plugin} (100%) create mode 100644 examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1 create mode 100644 examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2 create mode 100644 examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin create mode 100644 examples/QM/LATTE/log.8Sep22.aimd.latte.1 create mode 100644 examples/QM/LATTE/log.8Sep22.aimd.latte.2 create mode 100644 examples/QM/LATTE/log.8Sep22.aimd.latte.plugin create mode 100644 examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1 create mode 100644 examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2 create mode 100644 examples/QM/LATTE/log.8Sep22.series.lammps.plugin create mode 100644 examples/QM/LATTE/log.8Sep22.series.latte.1 create mode 100644 examples/QM/LATTE/log.8Sep22.series.latte.2 diff --git a/examples/QM/LATTE/README b/examples/QM/LATTE/README index 7c90d581b5..baf301b9c6 100644 --- a/examples/QM/LATTE/README +++ b/examples/QM/LATTE/README @@ -24,8 +24,7 @@ is illustrated in this dir. NOTE: If you compare MDI runs in this dir to similar fix latte runs in examples/latte, the answers for energy and virial will be differnt. This is b/c the version of LATTE used by the fix latte command within -the LATTE package is older than the version of LATTE used here which -now has MDI support. +the LATTE package is older than the version of LATTE used here. ------------------ Building 3 codes needed to run these examples @@ -54,16 +53,9 @@ Building 3 codes needed to run these examples (3) Build LAMMPS with its MDI package also with the MOLECULE package for these example scripts - NOTE: what about its LATTE package for fix latte command ? -Build with regular make: -% cd lammps/lib/mdi -% python Install.py -m mpi -% cd lammps/src -% make yes-mdi yes-molecule -% make mpi # creates lmp_mpi +Build with CMake (NOTE: do not use traditional make for this use case) -Build with CMake: % cd lammps % mkdir build; cd build % cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake @@ -83,6 +75,13 @@ libmdi.so. ------------------ Notes on LATTE usage +You must run this version of LATTE on a single MPI processor. +However, you can use OpenMP with LATTE. To do this you need to build +LATTE with OpenMP support by editing the makefile.CHOICES file to +include -fopenmp with FFLAGS and LINKFLAGS. Also -lapack and -lblas +need to be added to LIB, and those libraries must be available on your +system. At run time, ... + By default LATTE reads the latte.in file for its parameters. That file specifies other files LATTE will read. With MDI, the driver code (e.g. LAMMPS) can use the >FNAME command to specify an alternate @@ -92,31 +91,26 @@ 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. -This version of LATTE can only run on a single processor in an MPI -context. However LATTE can use OpenMP for parallelism, so that it -effectively runs on more cores. See instructions below for how to do -this. - --------- 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.mdi -log log.aimd.mdi.lammps.1 : \ + -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.mdi -log log.aimd.mdi.lammps.2 : \ + -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.mdi.plugin -log log.aimd.mdi.plugin.lammps.1 + -in in.aimd.plugin -log log.aimd.lammps.plugin NOTE: The -plugin_path needs to point to where LATTE was built in step (2). @@ -127,20 +121,20 @@ 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.mdi -log log.series.mdi.lammps.1 : \ + -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.mdi -log log.series.mdi.lammps.2 : \ + -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.mdi.plugin -log log.series.mdi.plugin.1 + -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 new file mode 100644 index 0000000000..38b5f894c1 --- /dev/null +++ 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OF ATOMS +9 +ITEM: BOX BOUNDS xy xz yz pp pp pp +0.0000000000000000e+00 1.6199999999999999e+01 3.3065463576978537e-16 +0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 +0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 +ITEM: ATOMS id type x y z fx fy fz +1 1 2.7 2.7 0 -1.27436e-13 0.760572 0.760572 +2 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901 +3 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901 +4 1 2.7 1.65327e-16 2.7 -8.06311e-14 -1.57101 -1.57101 +5 2 1.35 1.35 4.05 2.79365 0.684734 0.684734 +6 2 4.05 1.35 4.05 -2.79365 0.684734 0.684734 +7 1 2.7 2.7 0 -1.30843e-13 0.760572 0.760572 +8 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901 +9 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901 diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.1.4uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.4uo2 new file mode 100644 index 0000000000..3b9e4eeb3f --- /dev/null +++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.4uo2 @@ -0,0 +1,21 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +12 +ITEM: BOX BOUNDS xy xz yz pp pp pp +0.0000000000000000e+00 1.0800000000000001e+01 6.6130927153957075e-16 +0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16 +0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 +ITEM: ATOMS id type x y z fx fy fz +1 1 2.7 8.1 0 -0.433947 2.16479 1.55466 +2 2 1.35 9.45 1.35 1.64718 -0.119006 0.375837 +3 2 4.05 9.45 1.35 0.999862 -1.02573 0.037629 +4 1 5.4 8.1 2.7 0.433947 2.16479 1.55466 +5 2 4.05 9.45 4.05 -0.999862 -1.02573 0.037629 +6 2 6.75 9.45 4.05 -1.64718 -0.119006 0.375837 +7 1 2.7 1.65327e-16 2.7 -0.211437 1.63064 -0.0728897 +8 2 1.35 1.35 4.05 0.461807 -1.3955 -1.94959 +9 2 4.05 1.35 4.05 0.708573 -1.2552 0.0543549 +10 1 5.4 0 0 0.211437 1.63064 -0.0728897 +11 2 4.05 1.35 1.35 -0.708573 -1.2552 0.0543549 +12 2 6.75 1.35 1.35 -0.461807 -1.3955 -1.94959 diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.2uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.2uo2 new file mode 100644 index 0000000000..a44cbc396e --- /dev/null +++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.2uo2 @@ -0,0 +1,15 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +6 +ITEM: BOX BOUNDS xy xz yz pp pp pp +0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16 +0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 +0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 +ITEM: ATOMS id type x y z fx fy fz +1 1 2.7 2.7 0 -2.27066e-14 -1.33391e-14 2.31141e-14 +2 2 1.35 4.05 1.35 2.35473 2.21578e-14 7.40069e-15 +3 2 4.05 4.05 1.35 -2.35473 2.97071e-15 -2.01341e-14 +4 1 2.7 1.65327e-16 2.7 -2.90278e-14 6.77422e-15 2.86766e-15 +5 2 1.35 1.35 4.05 2.35473 5.79901e-15 -1.19594e-14 +6 2 4.05 1.35 4.05 -2.35473 -1.38761e-14 1.09382e-14 diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.3uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.3uo2 new file mode 100644 index 0000000000..1a275b6e18 --- /dev/null +++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.3uo2 @@ -0,0 +1,18 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +9 +ITEM: BOX BOUNDS xy xz yz pp pp pp +0.0000000000000000e+00 1.6199999999999999e+01 3.3065463576978537e-16 +0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 +0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 +ITEM: ATOMS id type x y z fx fy fz +1 1 2.7 2.7 0 -1.27436e-13 0.760572 0.760572 +2 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901 +3 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901 +4 1 2.7 1.65327e-16 2.7 -8.06311e-14 -1.57101 -1.57101 +5 2 1.35 1.35 4.05 2.79365 0.684734 0.684734 +6 2 4.05 1.35 4.05 -2.79365 0.684734 0.684734 +7 1 2.7 2.7 0 -1.30843e-13 0.760572 0.760572 +8 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901 +9 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901 diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2 new file mode 100644 index 0000000000..3b9e4eeb3f --- /dev/null +++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2 @@ -0,0 +1,21 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +12 +ITEM: BOX BOUNDS xy xz yz pp pp pp +0.0000000000000000e+00 1.0800000000000001e+01 6.6130927153957075e-16 +0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16 +0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 +ITEM: ATOMS id type x y z fx fy fz +1 1 2.7 8.1 0 -0.433947 2.16479 1.55466 +2 2 1.35 9.45 1.35 1.64718 -0.119006 0.375837 +3 2 4.05 9.45 1.35 0.999862 -1.02573 0.037629 +4 1 5.4 8.1 2.7 0.433947 2.16479 1.55466 +5 2 4.05 9.45 4.05 -0.999862 -1.02573 0.037629 +6 2 6.75 9.45 4.05 -1.64718 -0.119006 0.375837 +7 1 2.7 1.65327e-16 2.7 -0.211437 1.63064 -0.0728897 +8 2 1.35 1.35 4.05 0.461807 -1.3955 -1.94959 +9 2 4.05 1.35 4.05 0.708573 -1.2552 0.0543549 +10 1 5.4 0 0 0.211437 1.63064 -0.0728897 +11 2 4.05 1.35 1.35 -0.708573 -1.2552 0.0543549 +12 2 6.75 1.35 1.35 -0.461807 -1.3955 -1.94959 diff --git a/examples/QM/LATTE/dump.8Sep22.series.plugin.2uo2 b/examples/QM/LATTE/dump.8Sep22.series.plugin.2uo2 new file mode 100644 index 0000000000..a44cbc396e --- /dev/null +++ b/examples/QM/LATTE/dump.8Sep22.series.plugin.2uo2 @@ -0,0 +1,15 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +6 +ITEM: BOX BOUNDS xy xz yz pp pp pp +0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16 +0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 +0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 +ITEM: ATOMS id type x y z fx fy fz +1 1 2.7 2.7 0 -2.27066e-14 -1.33391e-14 2.31141e-14 +2 2 1.35 4.05 1.35 2.35473 2.21578e-14 7.40069e-15 +3 2 4.05 4.05 1.35 -2.35473 2.97071e-15 -2.01341e-14 +4 1 2.7 1.65327e-16 2.7 -2.90278e-14 6.77422e-15 2.86766e-15 +5 2 1.35 1.35 4.05 2.35473 5.79901e-15 -1.19594e-14 +6 2 4.05 1.35 4.05 -2.35473 -1.38761e-14 1.09382e-14 diff --git a/examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2 b/examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2 new file mode 100644 index 0000000000..1a275b6e18 --- /dev/null +++ b/examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2 @@ -0,0 +1,18 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +9 +ITEM: BOX BOUNDS xy xz yz pp pp pp +0.0000000000000000e+00 1.6199999999999999e+01 3.3065463576978537e-16 +0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 +0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 +ITEM: ATOMS id type x y z fx fy fz +1 1 2.7 2.7 0 -1.27436e-13 0.760572 0.760572 +2 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901 +3 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901 +4 1 2.7 1.65327e-16 2.7 -8.06311e-14 -1.57101 -1.57101 +5 2 1.35 1.35 4.05 2.79365 0.684734 0.684734 +6 2 4.05 1.35 4.05 -2.79365 0.684734 0.684734 +7 1 2.7 2.7 0 -1.30843e-13 0.760572 0.760572 +8 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901 +9 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901 diff --git a/examples/QM/LATTE/dump.8Sep22.series.plugin.4uo2 b/examples/QM/LATTE/dump.8Sep22.series.plugin.4uo2 new file mode 100644 index 0000000000..3b9e4eeb3f --- /dev/null +++ b/examples/QM/LATTE/dump.8Sep22.series.plugin.4uo2 @@ -0,0 +1,21 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +12 +ITEM: BOX BOUNDS xy xz yz pp pp pp +0.0000000000000000e+00 1.0800000000000001e+01 6.6130927153957075e-16 +0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16 +0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16 +ITEM: ATOMS id type x y z fx fy fz +1 1 2.7 8.1 0 -0.433947 2.16479 1.55466 +2 2 1.35 9.45 1.35 1.64718 -0.119006 0.375837 +3 2 4.05 9.45 1.35 0.999862 -1.02573 0.037629 +4 1 5.4 8.1 2.7 0.433947 2.16479 1.55466 +5 2 4.05 9.45 4.05 -0.999862 -1.02573 0.037629 +6 2 6.75 9.45 4.05 -1.64718 -0.119006 0.375837 +7 1 2.7 1.65327e-16 2.7 -0.211437 1.63064 -0.0728897 +8 2 1.35 1.35 4.05 0.461807 -1.3955 -1.94959 +9 2 4.05 1.35 4.05 0.708573 -1.2552 0.0543549 +10 1 5.4 0 0 0.211437 1.63064 -0.0728897 +11 2 4.05 1.35 1.35 -0.708573 -1.2552 0.0543549 +12 2 6.75 1.35 1.35 -0.461807 -1.3955 -1.94959 diff --git a/examples/QM/LATTE/in.aimd.mdi b/examples/QM/LATTE/in.aimd similarity index 91% rename from examples/QM/LATTE/in.aimd.mdi rename to examples/QM/LATTE/in.aimd index f158065997..8039f692b7 100644 --- a/examples/QM/LATTE/in.aimd.mdi +++ b/examples/QM/LATTE/in.aimd @@ -20,7 +20,7 @@ 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.mdi & +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.fixlatte b/examples/QM/LATTE/in.aimd.fixlatte deleted file mode 100644 index 83e77270e2..0000000000 --- a/examples/QM/LATTE/in.aimd.fixlatte +++ /dev/null @@ -1,27 +0,0 @@ -# AIMD test of two UO2 molecules with LATTE with fix latte - -units metal -atom_style full -atom_modify sort 0 0.0 - -read_data 2uo2.lmp - -velocity all create 300.0 87287 loop geom - -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.00025 - -fix 1 all nve - -fix 2 all latte NULL -fix_modify 2 energy yes - -thermo_style custom step temp pe etotal press -thermo 1 - -dump 1 all custom 1 dump.aimd & - id type x y z vx vy vz fx fy fz - -run 20 diff --git a/examples/QM/LATTE/in.aimd.mdi.plugin b/examples/QM/LATTE/in.aimd.plugin similarity index 91% rename from examples/QM/LATTE/in.aimd.mdi.plugin rename to examples/QM/LATTE/in.aimd.plugin index 93f9374f42..a485cb671a 100644 --- a/examples/QM/LATTE/in.aimd.mdi.plugin +++ b/examples/QM/LATTE/in.aimd.plugin @@ -20,7 +20,7 @@ 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.mdi.plugin & +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" & diff --git a/examples/QM/LATTE/in.series.mdi b/examples/QM/LATTE/in.series similarity index 92% rename from examples/QM/LATTE/in.series.mdi rename to examples/QM/LATTE/in.series index 60943e03d8..ac383b53a2 100644 --- a/examples/QM/LATTE/in.series.mdi +++ b/examples/QM/LATTE/in.series @@ -25,7 +25,7 @@ label LOOP run 0 - write_dump all custom dump.series.${files} & + write_dump all custom dump.series.mpi.${files} & id type x y z fx fy fz modify sort id clear diff --git a/examples/QM/LATTE/in.series.mdi.plugin b/examples/QM/LATTE/in.series.plugin similarity index 100% rename from examples/QM/LATTE/in.series.mdi.plugin rename to examples/QM/LATTE/in.series.plugin diff --git a/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1 b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1 new file mode 100644 index 0000000000..89ae638ae3 --- /dev/null +++ b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1 @@ -0,0 +1,102 @@ +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode + +units metal +atom_style full +atom_modify sort 0 0.0 + +read_data 2uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds + +velocity all create 300.0 87287 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements 92 8 + +thermo_style custom step temp pe etotal press +thermo 1 + +dump 1 all custom 1 dump.aimd.mpi id type x y z vx vy vz fx fy fz + +run 20 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 10.8, bins = 1 1 1 + 0 neighbor lists, perpetual/occasional/extra = 0 0 0 +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 6.489 | 6.489 | 6.489 Mbytes + Step Temp PotEng TotEng Press + 0 300 -50.539035 -50.345145 -120197.6 + 1 307.57345 -50.544722 -50.345937 -120123.27 + 2 316.3757 -50.551342 -50.346868 -120035.12 + 3 326.39203 -50.558885 -50.347938 -119933.11 + 4 337.60559 -50.567341 -50.349146 -119817.17 + 5 349.99734 -50.576697 -50.350493 -119687.24 + 6 363.54606 -50.586939 -50.351979 -119543.23 + 7 378.22834 -50.598054 -50.353605 -119385.07 + 8 394.0186 -50.610024 -50.355369 -119212.67 + 9 410.88903 -50.622831 -50.357273 -119025.94 + 10 428.80963 -50.636457 -50.359317 -118824.77 + 11 447.74819 -50.65088 -50.3615 -118609.06 + 12 467.67027 -50.666079 -50.363823 -118378.7 + 13 488.53922 -50.68203 -50.366287 -118133.58 + 14 510.31617 -50.698708 -50.36889 -117873.58 + 15 532.96002 -50.716086 -50.371633 -117598.57 + 16 556.42747 -50.734137 -50.374517 -117308.44 + 17 580.67298 -50.75283 -50.377541 -117003.05 + 18 605.64879 -50.772136 -50.380705 -116682.27 + 19 631.30497 -50.792023 -50.38401 -116345.95 + 20 657.58937 -50.812455 -50.387454 -115993.97 +Loop time of 3.40001 on 1 procs for 20 steps with 6 atoms + +Performance: 0.127 ns/day, 188.889 hours/ns, 5.882 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 1.2223e-05 | 1.2223e-05 | 1.2223e-05 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 6.0971e-05 | 6.0971e-05 | 6.0971e-05 | 0.0 | 0.00 +Output | 0.0009257 | 0.0009257 | 0.0009257 | 0.0 | 0.03 +Modify | 3.3989 | 3.3989 | 3.3989 | 0.0 | 99.97 +Other | | 6.824e-05 | | | 0.00 + +Nlocal: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2 b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2 new file mode 100644 index 0000000000..63baf71ec5 --- /dev/null +++ b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2 @@ -0,0 +1,102 @@ +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode + +units metal +atom_style full +atom_modify sort 0 0.0 + +read_data 2uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 2 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds + +velocity all create 300.0 87287 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements 92 8 + +thermo_style custom step temp pe etotal press +thermo 1 + +dump 1 all custom 1 dump.aimd.mpi id type x y z vx vy vz fx fy fz + +run 20 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 10.8, bins = 1 1 1 + 0 neighbor lists, perpetual/occasional/extra = 0 0 0 +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.485 | 5.987 | 6.489 Mbytes + Step Temp PotEng TotEng Press + 0 300 -50.539035 -50.345145 -120197.6 + 1 307.57345 -50.544722 -50.345937 -120123.27 + 2 316.3757 -50.551342 -50.346868 -120035.12 + 3 326.39203 -50.558885 -50.347938 -119933.11 + 4 337.60559 -50.567341 -50.349146 -119817.17 + 5 349.99734 -50.576697 -50.350493 -119687.24 + 6 363.54606 -50.586939 -50.351979 -119543.23 + 7 378.22834 -50.598054 -50.353605 -119385.07 + 8 394.0186 -50.610024 -50.355369 -119212.67 + 9 410.88903 -50.622831 -50.357273 -119025.94 + 10 428.80963 -50.636457 -50.359317 -118824.77 + 11 447.74819 -50.65088 -50.3615 -118609.06 + 12 467.67027 -50.666079 -50.363823 -118378.7 + 13 488.53922 -50.68203 -50.366287 -118133.58 + 14 510.31617 -50.698708 -50.36889 -117873.58 + 15 532.96002 -50.716086 -50.371633 -117598.57 + 16 556.42747 -50.734137 -50.374517 -117308.44 + 17 580.67298 -50.75283 -50.377541 -117003.05 + 18 605.64879 -50.772136 -50.380705 -116682.27 + 19 631.30497 -50.792023 -50.38401 -116345.95 + 20 657.58937 -50.812455 -50.387454 -115993.97 +Loop time of 25.2055 on 2 procs for 20 steps with 6 atoms + +Performance: 0.017 ns/day, 1400.306 hours/ns, 0.793 timesteps/s +99.9% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 1.746e-05 | 2.5213e-05 | 3.2966e-05 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 4.3862e-05 | 5.4267e-05 | 6.4671e-05 | 0.0 | 0.00 +Output | 0.001642 | 0.0018189 | 0.0019957 | 0.4 | 0.01 +Modify | 25.203 | 25.203 | 25.203 | 0.0 | 99.99 +Other | | 0.000307 | | | 0.00 + +Nlocal: 3 ave 6 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 1 ave 2 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:26 diff --git a/examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin b/examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin new file mode 100644 index 0000000000..9f987d7311 --- /dev/null +++ b/examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin @@ -0,0 +1,103 @@ +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# AIMD test of two UO2 molecules with LATTE in MDI plugin mode + +units metal +atom_style full +atom_modify sort 0 0.0 + +read_data 2uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +velocity all create 300.0 87287 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements 92 8 + +thermo_style custom step temp pe etotal press +thermo 1 + +dump 1 all custom 1 dump.aimd.plugin id type x y z vx vy vz fx fy fz + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 20" +run 20 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 10.8, bins = 1 1 1 + 0 neighbor lists, perpetual/occasional/extra = 0 0 0 +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 6.489 | 6.489 | 6.489 Mbytes + Step Temp PotEng TotEng Press + 0 300 -50.539035 -50.345145 -120197.6 + 1 307.57345 -50.544722 -50.345937 -120123.27 + 2 316.3757 -50.551342 -50.346868 -120035.12 + 3 326.39203 -50.558885 -50.347938 -119933.11 + 4 337.60559 -50.567341 -50.349146 -119817.17 + 5 349.99734 -50.576697 -50.350493 -119687.24 + 6 363.54606 -50.586939 -50.351979 -119543.23 + 7 378.22834 -50.598054 -50.353605 -119385.07 + 8 394.0186 -50.610024 -50.355369 -119212.67 + 9 410.88903 -50.622831 -50.357273 -119025.94 + 10 428.80963 -50.636457 -50.359317 -118824.77 + 11 447.74819 -50.65088 -50.3615 -118609.06 + 12 467.67027 -50.666079 -50.363823 -118378.7 + 13 488.53922 -50.68203 -50.366287 -118133.58 + 14 510.31617 -50.698708 -50.36889 -117873.58 + 15 532.96002 -50.716086 -50.371633 -117598.57 + 16 556.42747 -50.734137 -50.374517 -117308.44 + 17 580.67298 -50.75283 -50.377541 -117003.05 + 18 605.64879 -50.772136 -50.380705 -116682.27 + 19 631.30497 -50.792023 -50.38401 -116345.95 + 20 657.58937 -50.812455 -50.387454 -115993.97 +Loop time of 2.74435 on 1 procs for 20 steps with 6 atoms + +Performance: 0.157 ns/day, 152.464 hours/ns, 7.288 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 1.299e-05 | 1.299e-05 | 1.299e-05 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 7.9198e-05 | 7.9198e-05 | 7.9198e-05 | 0.0 | 0.00 +Output | 0.001118 | 0.001118 | 0.001118 | 0.0 | 0.04 +Modify | 2.743 | 2.743 | 2.743 | 0.0 | 99.95 +Other | | 0.0001456 | | | 0.01 + +Nlocal: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/QM/LATTE/log.8Sep22.aimd.latte.1 b/examples/QM/LATTE/log.8Sep22.aimd.latte.1 new file mode 100644 index 0000000000..4ff1e29aeb --- /dev/null +++ b/examples/QM/LATTE/log.8Sep22.aimd.latte.1 @@ -0,0 +1,12604 @@ + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 1 + KON = 0 ... + Time get H 18.000000000000000 + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1179006122534787E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2447467007814534E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0816438347235344E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3541892482555884E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9509785697172717E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0217877225321459E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1283384995294270E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8857903898993342E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0564428112801458E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4925999542780843E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1018006857121954E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2562356612081444E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2673819033465250E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8097138121816485E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7242763888167829E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9047346227661919E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2786206882452475E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7955823320647823E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4199482018417697E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1259699044030569E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9473541806661672E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1213525421054413E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6749876171657831E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5266252177711408E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6132141087996672E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8856776106422899E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3055792151005505E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8426685193251302E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4730467321477647E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1777771564691619E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4182061727288158E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5321245240900225E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0242121402431792E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8184609591217509E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8542122204887619E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0830280817184530E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4662119013640904E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9728393274576206E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5781907292122810E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2625025691548331E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0099708624977666E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0795737655847688E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4635387486688956E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1707575776660519E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1365630032430545E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3092266038536877E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6473669700877167E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1178875764249483E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6943083824827454E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3554480871036390E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0843613340583147E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6749301075883523E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9399905822109531E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5520219532922965E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4416550437631486E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5533602726900426E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8427258325081084E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2876731620158353E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8449095584571751E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4879797394229399E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2002083771278649E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.6816576977687419E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8105422129937097E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3016569740170780E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0846737931209418E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1030223663085508E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3112024233616921E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6724211732442882E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1570967234652016E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7412216113399381E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4056844577226002E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1348233464048008E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1638918675585046E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3998918104223321E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9749205583159437E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8257398077566904E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8987146844249310E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1509794773398880E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5465074493524753E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0575208203865714E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6626144905274032E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3443024471371245E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0871969990944308E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7865270614884139E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1010974878049637E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7389648588923592E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6419534882602420E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7562175592142921E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0372371284670407E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4591439995447217E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9827472996780671E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6064927166326015E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3059553438665716E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0523804050421859E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5276230521458274E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 142.00000000000000 + Doing XBO ... + RESIDUE= 3.8005815116873233E-004 + Getting forces ... + Time for GETMDF-GETFORCE 16.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 176.00000000000000 + Time for GETMDF = 176.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.005048920306102 2.0935268126760067 18.062222038862252 5.5709977791022096 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8578873450050475 LUMO= -4.0018256631440954 + EGAP= 1.8560616818609521 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 2 + KON = 0 ... + Time get H 13.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2354266265797200E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3405462810540687E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1593385865170678E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4169822202652060E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4572542919246771E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4292955084366277E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4559609230998554E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1489679231122558E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2677255553027464E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6621470221589441E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2378126028145253E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3470694668473797E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1420826205814691E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5110026863980366E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2864668555742114E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3553730673041571E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6398126919069398E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0850622499013483E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6519403979620151E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3118814429891046E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0437127472950891E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.3151132903580560E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6315202884581481E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2930499754300087E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2272985543156949E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3776910515204150E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6997799731365291E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1584966094501112E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7260801552509974E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3804986547238940E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1042323504462104E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8332865599838328E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0666313689571325E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6535855996742157E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5232618228752131E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6190273378089444E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8956188358186807E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3168514662330608E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8537901946835689E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4832944450482444E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1868548233096021E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4966544628150018E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5988152437034273E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0802738843790394E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8652144757355131E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8929816037480691E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1150418688952186E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4925664199315634E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9944845552899437E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5959376709062667E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2770324131494704E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0218557111585369E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1766842185970745E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5428460427341406E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2354922619457511E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1893655211566738E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3522802311836131E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6824724663754296E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1464927613124019E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7176182698364073E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3744312354901922E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0998120192340366E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8007934273548472E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0424044373851302E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6354143573855708E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5094483702712296E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6085534560470478E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9045665872473592E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3448964991956700E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8932266865334668E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5286127919011960E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2342682431665253E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.9666053188229853E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0485174080990873E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4998117998982252E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2506776704319691E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2399528332737191E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4244385105353103E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7668534130498301E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2354118556222602E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8055001937966608E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4592549391068133E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1793566123685650E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5305985325921938E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7040596124788863E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2210236961846022E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0289772346445716E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0616399132886727E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2857050413781508E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6596502777920250E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1501689317915407E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7308376953906190E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4063195052926858E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1362022434013852E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1693319603791679E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 131.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 16.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 160.00000000000000 + Time for GETMDF = 160.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.032690592773982 2.1046338692736910 18.052915274706507 5.5703897640696782 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8560004927566895 LUMO= -4.0001322257540428 + EGAP= 1.8558682670026467 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 3 + KON = 0 ... + Time get H 13.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0101272192330146E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4685324517925746E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1985585638035783E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7679393803179408E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8567781548657347E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2690948087989984E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8443040460295386E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2842267395946116E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5490749567389521E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3502136362728585E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5055701399567809E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8990421547360192E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4556326212944448E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1261646950599946E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7784275739632989E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8838942954618787E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4237691996306125E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2891040054504614E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4014882348776254E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7034791358904187E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1523147536228748E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7157125040467847E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3690087716344834E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0931733372077090E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7340393566393004E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9811245755335705E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5818071258428859E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4640536902562644E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5707823269337524E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8566515408723347E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2855798200716038E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8288146368394820E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4634194396290212E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1710825831290350E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3717587446029427E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5000822641335674E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0023270953557528E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8037459721150810E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8445515437857125E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0769152137288813E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4625709715841992E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9709009069224237E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5774047579242279E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2624773826352964E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0104292225143752E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0870456109494171E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4725489190564645E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1803889400403591E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1462057343011338E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3184917258566315E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6560239119177709E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1258119042855128E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7014486264343986E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3618042693508414E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0899625424443116E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7238873902606429E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9824901416382090E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5887185990144417E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4731631732020105E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5803104925236084E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8656710338026414E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2936939014783775E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8358783382410593E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4694474526066870E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1761660534403973E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4142293960430834E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5352324380162372E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0314442329456597E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8277581932154590E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8642200550498274E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0930435990228489E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4971325007783207E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0164547809287114E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6283152604046336E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3149870081718973E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0620626600399419E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5778273373193770E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9287575676924007E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5972448897989580E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5214831878581663E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6522784796488850E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9510616172956361E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3838375717843974E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9266033213227729E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5569878719645658E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2580825270447349E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0168310637936884E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2183149174852588E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6394667541658237E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3695936585995696E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3461900745001003E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5116354268893701E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8351765379852623E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2929436127583358E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8532952950067738E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5030199307375369E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2111422975635833E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7744035087998782E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 135.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 16.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 164.00000000000000 + Time for GETMDF = 164.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.064518404473738 2.1175174146051221 18.042229576574641 5.5696743037874175 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8538274394796037 LUMO= -3.9981883568235874 + EGAP= 1.8556390826560163 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 4 + KON = 0 ... + Time get H 13.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4205850064413328E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1311928160184852E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9522408197791865E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9428529829172998E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6586674600170834E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8270936755555578E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2803393166451738E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1464709270550060E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6547561242424891E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9237470867069533E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6975529295601994E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8124484311309317E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1622590544367881E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6770542346056239E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3099688839779411E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0290018460912265E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1187193573528660E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4276057006873444E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1022495743513474E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0584271249644033E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2331752457759322E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5787858653147921E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0586960165491774E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6446197725450418E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3145074711173876E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0510662877161181E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4066917389602480E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7253777156217609E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3812236093797594E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3062603833909918E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4463623168612401E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7583719566237619E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2078438264294675E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7672654502032259E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4146495117550728E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1324169502113790E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.0650859707608333E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2567770703635404E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8092575794255197E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6505196671375870E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7229368454738676E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9803867951372354E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3859539366455351E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9100892689749571E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5291399901862235E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2241726876638381E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8003131832058443E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8458306740358807E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2811583712019115E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0285432262597851E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0257448485903069E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2229406254913329E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5802394221230429E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0657101584831139E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6537912816971811E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3240182950013946E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0600070821098484E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4864497651437887E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7943068948750351E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4395832282949641E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3550114625645620E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4866889375706478E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7915214584339765E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2349617712080772E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7893846404604119E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4326386743590547E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1470187022410983E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1834984061733849E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3528605426531612E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8870130992261238E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7134274261395603E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7737946101401576E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0216629198775991E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4193047565290726E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9430212994109297E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5693091270918558E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2674128413436847E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0237422021219800E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2698292658278660E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6810112997472970E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3967941227028859E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3602788046825935E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5235592221738443E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8469782087370277E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3006041516282494E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8598900197730472E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5025758415276869E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2151724071429726E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8202557197168971E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9338757785762937E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4155347700989296E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1888493501905941E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1985304122249545E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3988367675874542E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7440272276635369E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2177815139912127E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7906787164179150E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4507284262776921E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1702860902573775E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5368157815300947E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 138.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 17.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 168.00000000000000 + Time for GETMDF = 168.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.100522140146253 2.1321825101923064 18.030171510908211 5.5688493352269139 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8513680577887568 LUMO= -3.9959938633429508 + EGAP= 1.8553741944458060 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 5 + KON = 0 ... + Time get H 13.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7201774728291541E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1101899992363107E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2703223110561765E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8406611876397054E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2820673766214004E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2684494787374998E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5987696272783403E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1484845127147647E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.3995327286423560E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2438808122222689E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7082868433423464E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5939286842912033E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7713223346026439E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1547756222095593E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6865596832604801E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3270371827589500E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0484548120470727E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.3100026911475666E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6026695836551852E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2560035373794278E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1900168479269695E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3438791184225991E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6708253866525311E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1345831122454584E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7068160400368626E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3652617055992522E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0923514510707832E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7417271239509375E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9967871603182630E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6008018973763285E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4837308681433541E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5896934407197989E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8740660038550914E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3011899352720633E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8425558725443381E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4753615129592390E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1813638782776081E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4596439259575504E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5747898931055602E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0655508127283042E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8570563659922072E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8893663711903059E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1144906786906290E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4940060749933934E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9971474141122769E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5992810054044071E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2806824312150411E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0255576565754154E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2125991118786601E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5766271095668571E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2665688476949413E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2174925773963423E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3774042895728940E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7046664685670407E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1659401827633928E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7345285874270644E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3890539385386091E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1123944654300999E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9084097876224178E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1341785812251146E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7133546782495159E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5755170763328579E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6642944234444030E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9345772478706067E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3501904866662926E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8821799674384465E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5073799985998448E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2072183253053481E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.6684060757468160E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7432504852481543E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2015370616563814E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9667336909919868E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9779135541095911E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1858737870038567E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5516544432946375E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0436474734708554E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6367773802983265E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3109224816787446E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0550793572150496E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5238371916318556E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8865246838356597E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5630722251009956E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4956038891541539E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6332048480858248E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9357849484767939E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3728907727615933E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9178991728097117E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5502266137445986E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2529866033617054E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0126122163001128E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1898932080548548E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6204819404447335E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3541615585572799E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3288705953159479E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4996450182234184E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8318458689113868E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2879476091475226E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8529622280993863E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5036860645523120E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2135847882177586E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7799546239230040E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 140.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 16.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 169.00000000000000 + Time for GETMDF = 169.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.140689981285114 2.1486346827288996 18.016748565196199 5.5679125467245383 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8486222229616214 LUMO= -3.9935485430286315 + EGAP= 1.8550736799329899 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 6 + KON = 0 ... + Time get H 13.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8824744042301944E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2205422699403057E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0347495153409998E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3804050979397999E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6704052233582640E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5528729214123747E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8104964446925553E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3083702062053337E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.6218192322439222E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1879117334083809E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4435385226847544E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1704373993467492E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2257732329354916E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5145053464248335E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9722314394421403E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5544613259810269E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2298518985409679E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7589456344193692E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7613066297832489E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.1832648429627213E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9325683758150163E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9387919029465479E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1476198355973040E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5168104502704125E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0132917057491539E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6110336032104655E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2894639597860191E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0322719518951473E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2649354362640537E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6180533133675112E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2997488038108997E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2443004928394146E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3991981949199612E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7224610774645441E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1805106538153041E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7464795423194346E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3988644689266749E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1204519061447371E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9746023856918100E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1885434760332600E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7579745926794601E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6121280883326676E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6943284498214268E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9591842887199959E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3703405727104609E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8986795868869422E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5208792736309817E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2182599928856064E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7585969749403034E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8169423600726873E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2616497320533426E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0158299735869605E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0179004789919759E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2185319298605464E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5782136203744699E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0652970444956509E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6544298153675641E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3253085295872324E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0616666878959791E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5047497933032901E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8130001640298588E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4577991015491989E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3721959386289200E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5025424782730852E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8058901868632802E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2478188199670512E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8007648705520296E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4426246863763481E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1557204082635053E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2588381406244480E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4175154907152319E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9424021259246729E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7608805786580888E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8142755620640401E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0557223418270496E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4481550120469819E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9613000112883583E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5714873846661703E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2590750664287498E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0086353974259055E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0820017345217821E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4757532669545981E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2034709874249074E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2045145143276841E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3979707936282466E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7466029450806673E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2199908578102168E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7947532349182893E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4506396084357220E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1724066162344116E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4716456899845980E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6552097993953794E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.1951554997108360E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0069948187569935E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0549785751409217E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2820413053968878E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6489921367556235E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1408430583846894E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7345014313718821E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4017675908917226E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1283196599265466E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1737728524776685E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 142.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 16.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 171.00000000000000 + Time for GETMDF = 171.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.185008458301187 2.1668798968981102 18.001969159635813 5.5668613809083443 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8455898162715929 LUMO= -3.9908521874271989 + EGAP= 1.8547376288443940 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 7 + KON = 0 ... + Time get H 12.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8939869375197871E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2348265129210834E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1796093418031735E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5147970583337980E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7891682211974587E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6547652568864599E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8962536690965148E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3796179705063416E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0208445622330586E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6678458410861516E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8343887245504433E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4876803315063718E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4826428578638158E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7221163107382651E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1398051344090341E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6895834577823621E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3387249255147893E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0635678166703855E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4670165469535874E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7511254836061241E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3893901860613269E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3062148503247855E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4430935748730462E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7543953978304003E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2043110139424726E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7646021533757050E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4129166143739269E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1315096641872913E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.0626272639671157E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2592315196740032E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8151080306600988E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6585204960258864E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7321208450347143E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9900377669367373E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3955643566608842E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9193179097154456E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5377729667420681E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2320902724738403E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8718138108466746E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9096061411654262E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3374684855510566E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0778455484845608E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0686062074968277E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2599748522876837E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6120719032185491E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0929473243391783E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6770024369172631E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3437281798367451E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0766917579729807E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6272765376094185E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9128704316412382E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5391814468563894E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4384895758753373E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5565359102207594E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8498496895679182E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2835967117273981E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8298659920645832E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4662975500456810E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1749725414844647E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4153298491050919E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5447881275891859E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0459073303320565E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8448260958622313E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8823777526175718E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1111551113127689E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4931539055472740E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9979142784620763E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6010641701313943E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2830501106009251E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0282243945169967E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2401374612572909E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6035266144126581E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2920290372071577E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2410697176364920E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3988811765084392E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7239543953783141E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1830670604572333E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7496226689672767E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4022250027778682E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1236944708059582E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.0061069712987774E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2183148347448878E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7859939062154808E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6365800088210563E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7167824373796066E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9788616018322500E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3876012278378766E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9181212174146367E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5507817252569112E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2534195903413092E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0125900118396203E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1905593418696299E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6238126095186090E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3547166700695925E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3337555766242986E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5016434196677437E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8309576904916867E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2932766796657233E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8535173396116988E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5006884623858241E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2186918141310343E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8543395665728895E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 148.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 16.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 176.00000000000000 + Time for GETMDF = 176.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.233462397626681 2.1869245251667304 17.985842659813542 5.5656930380440146 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8422707287066258 LUMO= -3.9879045853794040 + EGAP= 1.8543661433272218 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 8 + KON = 0 ... + Time get H 13.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7538191296780914E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1517290873994668E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6908405806839220E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2304625537944460E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6263749074008089E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5637603441257539E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8472664530098104E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3549058906421330E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0098909173874571E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6340257908880105E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8402760762499284E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5126394746275444E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5151206122230327E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7558781598369109E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1716919774483756E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7181815887967744E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3635832091085653E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0847416984405278E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6449153380074861E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8991703319420949E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5117550745054089E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4068571882105445E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5255712605319900E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8218063525820014E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2592974316504311E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8093862761414670E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4493493905254340E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1611221494289836E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3031503753948641E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4544862096459497E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9735448156850168E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7870360599944206E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8363351795300815E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0745250134689428E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4640441385059830E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9748127717544861E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5827376165233886E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2685174148874268E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0166880095585640E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1485850400575544E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5309983576788966E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 5.2345524004238086E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1954831053736541E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3626895801219803E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6952178022732198E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1602462552117174E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7314698430581643E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3878065008299245E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1123597776219185E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9158760596674824E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1463646111880053E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7280773013701491E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5912943003045825E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6801364844407658E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9498199216604348E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3644470159567277E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8952510227876473E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5191709445971924E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2177236996535612E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7610155513905283E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8242570200615091E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2718379378878808E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0274722163123897E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0300225379041876E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2304912078728876E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5896007560533008E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0758832430800567E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6640679945112424E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3339660487332594E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0693577134901489E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5725759824129000E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8720407142564000E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5091398110107548E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4164871759733160E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5405611775729540E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8383806416343305E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2754309547678986E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8242318766681365E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4625256561373590E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1724976545224308E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3993257621605153E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5357275974852200E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0419669267730569E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8437920341370955E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8842262739535727E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1137759037846990E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4967583556190220E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0020873847670373E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6043610884253212E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2871037569084365E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0328626842692756E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2773787823953171E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6298078138515848E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3232973584727006E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2906789232688425E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4712233087930144E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8074209623696333E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2762902673889585E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8338663920758336E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4847012508312218E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2009282457370318E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7211128036178707E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 142.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 16.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 171.00000000000000 + Time for GETMDF = 171.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.286034863894670 2.2087753139930353 17.968379390330966 5.5644044798292827 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8386648650799913 LUMO= -3.9847055268491474 + EGAP= 1.8539593382308439 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 9 + KON = 0 ... + Time get H 12.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4741268363969606E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7833792210610948E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6091395307876777E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5502478017422909E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1944090647053613E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2861843014021499E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6664151039131880E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2352061928491143E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2928165855843403E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0810968413548281E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4537861556847034E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2374217326690555E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3156498551911717E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6089489572456159E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0618999523280834E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6351190091468126E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3000861627188165E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0357848881770160E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2648394754913923E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6024736231851122E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2791441849331378E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2238761513546663E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3812576439640196E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7077630366800776E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1690391606599135E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7378710955640031E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3926368015892976E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1161197842612935E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9458835474953702E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1707624105243895E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7481717941065824E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6079842581647767E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6940690584241764E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 2.9614800216570814E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3742156307626772E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9034323741617953E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5260174397457860E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2234478314887554E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8087737709917633E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8640607537039386E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3049493781441868E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0549719454728859E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0528279487972441E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2493749024808949E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6052156476552568E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0887656337897909E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6747035691544454E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3427291478684822E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0765671487611428E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6316979341916067E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9207585440267394E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5489854933199467E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4491379913580431E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5673096032695639E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8602776147579334E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2933924093138103E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8388705447236475E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4744384824183498E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1822364864855217E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4795171712291904E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6009920579878099E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0947713542702786E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8870483215779359E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 3.9186864864149129E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1422282553705827E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5196269515248559E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0204080630747967E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6201116004310734E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2991292486219663E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0417651186145349E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.3536733086475579E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6988481428609248E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3718740566921497E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3078096645388086E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4545744043157356E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7702129479223458E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2215340678144457E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7815393604792007E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4287349081598677E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1457435000750138E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1881613428768105E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3694161883963716E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9104499072759609E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7397197278087333E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8003600266733883E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0483171542527998E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 2.4445334645406547E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9613644042237866E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5735857061827119E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2606138355408802E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0109912906841600E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1177287114542196E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5130123516610183E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2193804833677859E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1902037395402658E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3502089991088724E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6960655929997301E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1571633368466792E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7303936061807690E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3944401189291966E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1204370764517080E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9839247152667667E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 141.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 16.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 169.00000000000000 + Time for GETMDF = 169.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.342707097538767 2.2324393466062808 17.949590649200296 5.5629924336733385 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8347721485502806 LUMO= -3.9812548071252101 + EGAP= 1.8535173414250705 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 10 + KON = 0 ... + Time get H 12.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0790271097165238E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2950453553326522E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0263012033358034E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5311780064590792E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5289273241348997E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8445121560959343E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3680027722346999E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0297237432597139E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8501603059732972E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0487062280212278E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7015116120574518E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6801381741513595E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8967545554481333E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2901172432643335E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8166812873565696E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4448988313797706E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1515122609795370E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1910613253309847E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3446190348880336E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8743116249759808E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7014871378037171E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7647217734804173E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0157535469310659E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4164801556869620E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9367080037246964E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5524417000145618E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2445695376950283E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.9784385645396156E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0008421114996509E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4155091148432319E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1445022837270926E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1254214346864160E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3082853181376493E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6530475754071858E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1276143631343558E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7062606623152732E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3683637811734428E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0973896467092459E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8008131537975487E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0580884470317073E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6604836196072483E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5396460923718962E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6407628445367379E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9198776840821949E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3417406613823744E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8780833088705151E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5062351921280026E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2080159805805124E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.6884543721031946E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7703106171611580E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2319541749289442E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9981837335622004E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0086894470547918E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2151020734616509E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5786308865960450E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0681693246871191E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6587663465017499E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3304146673220885E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0670657024647312E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5584925813009249E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8644465667233590E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5057627346144500E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4160273215965162E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 3.5419966959437943E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8409810060026075E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2787107756272462E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8277455104964702E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4660377356534582E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1759120344123630E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4320840027251052E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5655082198977652E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0685279024141892E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8677128994256691E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9045300326279175E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 3.1319435933596651E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5122792735032817E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0152213231483529E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6165735416961979E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2967182883016903E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0401945971239002E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.3442364129382440E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6942229537403364E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3695492496785846E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3070436106518173E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4548586214100396E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7725599593964034E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2229773577464584E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7834622667578515E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4321210883849744E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1479706074624119E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2130747475493990E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3865358274360915E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9310334421525113E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7544190806547704E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8211656061548638E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0635494141506570E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4609203563841220E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9693136010801027E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5742962489184720E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2618794897889529E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0149658891123181E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1135098639606440E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 140.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 15.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 167.00000000000000 + Time for GETMDF = 167.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.403458447068978 2.2579240023078606 17.929488723261116 5.5614533974188864 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8305925254899469 LUMO= -3.9775522313753617 + EGAP= 1.8530402941145852 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 11 + KON = 0 ... + Time get H 13.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0244023134472524E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2650637906618272E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0769206863119347E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2592941704819847E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6856318884768129E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2753381066807901E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7646914333582302E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5507362349624962E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8860079308153956E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6180372826865046E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6417651271625218E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8833781997184005E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2900105638723467E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8231017981817921E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4540518993211293E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1613320634484836E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2852876740101564E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4299417841539039E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9489658529088274E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7653933324065534E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8186337832035733E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0607786924985447E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4538175665833606E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9675134181884602E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5777643225023397E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2653289147568358E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0148281065269771E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1395883915202916E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5287218486975718E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2367978187195519E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2006112885850655E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3695048713422437E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7028690137154143E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1681436230824858E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7392193853993376E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3951577650939129E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1191658311204833E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9777479739261423E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2018151420216725E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7772075101603093E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6344188731062275E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7176955824946845E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9823155101027510E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3924039793676855E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9191838118715054E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5395712726906652E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2350490985468809E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.9076297610523056E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9479762105094665E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3759446389255459E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1148591140304234E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1032151454345467E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2916683601058594E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6406378861310031E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1183764520316117E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6994126772473805E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3633150164338304E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0936910488368312E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7739373544337695E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0387513595449036E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6467579501173759E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5300476703147297E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6341991638266791E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9155160508054223E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3389801206974425E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8764410025795542E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5053793767094703E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2077097100160472E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.6889896106233664E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7730555325672412E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2360228092472880E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0030468656814264E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0138137258338702E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2201397104358875E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5834689942882960E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0727619620686255E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6629786436794802E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3341328042315581E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0703415931345717E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5884632738952860E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8896666149953489E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5281335065160420E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4345194183392778E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5586644742124918E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8553825970334401E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2919000031151882E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8375745369780816E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4743539722417154E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1830314505800743E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4872998346318127E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6194606180024493E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0997873418955351E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8987480738560407E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9390712913700554E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1552538359846949E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5321966745650570E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0317081350640365E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6344703368531555E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3049561431444090E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0540457395791236E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.3888451740676828E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 140.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 16.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 169.00000000000000 + Time for GETMDF = 169.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.468266296797687 2.2852369122191525 17.908086904279639 5.5597836445870916 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8261259707631750 LUMO= -3.9735976195725402 + EGAP= 1.8525283511906347 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 12 + KON = 0 ... + Time get H 13.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6101827632020189E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6170403096543726E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9294762716841607E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4443472120317935E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0956219536546463E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4050124189150033E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 6.5084142790139410E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0783267753939931E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9867833076612236E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1450831826895786E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4905653945972439E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9781355887582563E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5747692383882850E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2558932485173813E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0029647244591544E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0647831566693640E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4838450617887844E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2099907784430854E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1847101543091014E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3601804137806113E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6975037056731210E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1651540053957419E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7376470597740834E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3944225413231592E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1189166343905654E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9779953065249885E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2035259039981980E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7796197980852781E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6370842816667590E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7203569671628856E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9848316394076591E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3947043810146340E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9212403725710203E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5413804790309626E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2366215340620101E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.9211688420197675E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9595436219825899E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3857645771214777E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1231505038273895E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1101798342602081E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2974943131591772E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6454938906184111E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1224083890380996E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7027486776122203E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3660655717728787E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0959528906617777E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7924818981122144E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0539169394479018E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6591147767903749E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5401024051372474E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6423530413998151E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9221163488912794E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3442929375505628E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8807259305475554E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5088216009928601E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2104569790949427E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7109016383711833E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7905584205950618E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2499512232250254E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0139905560797615E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0224330533078501E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2269442673538151E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5887803012381028E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0768127217962729E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6660790524980484E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3365881734728191E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0722482901570629E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6017704070684431E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9005845482195127E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5357052275439855E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4408721144861829E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5624836414172023E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8579028032993392E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2926616161100810E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8391443923349016E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4752910004744990E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1835310509411556E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4943608530684287E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6166850604408864E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.1095573045122364E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9008797020633210E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9313441391186643E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1535662969872646E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5296875705294042E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0305312986579338E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6286305637436271E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3055334591172141E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0467182676165976E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4010576273385595E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7339467335614245E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4078963529491375E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3391956694449618E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4812153160146408E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7964297544258443E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2446489111871415E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8003376567321538E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4395151737289780E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1635137298071641E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2792440398170584E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 136.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 16.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 165.00000000000000 + Time for GETMDF = 165.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.537105990300592 2.3143859114247722 17.885399505578739 5.5579792301810338 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8213724934158764 LUMO= -3.9693908117964840 + EGAP= 1.8519816816193924 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 13 + KON = 0 ... + Time get H 12.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9380658018798336E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4534066900638880E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8950121011903640E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9096509381832938E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2804414621876425E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7389532735038244E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0758550223405372E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3040060246735123E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1047781157944598E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2782047521685556E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6977485263702796E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2825306380626067E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8023583692041782E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5655294825338615E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8862389608949073E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6095717437077965E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6286115361106042E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8681836639510294E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2744528179519108E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8081864376240375E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4403307733834581E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1490596796726038E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2357541103815777E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4216409906568970E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9606237803322415E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7852920053159664E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8405667499574747E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0816682270451423E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4723218479127951E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9832208271175489E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5907342174603656E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2758351815023161E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0232202893867282E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2059059924866062E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5806754556696490E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2771999747847076E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2318239334981911E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3934677778901801E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7211518482950225E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1820019324714224E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7496491766522126E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4078980692389109E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1386345288855182E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2085606251401941E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4472972455552622E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0229562781621837E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8711184641447858E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9396614304187949E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1864218930088839E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5772973200055560E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0847042980776109E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6863402785283199E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3641694440735819E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1036083491511306E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9286668059074259E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2241074233758695E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8453214490938876E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7299937300238071E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8277154779109424E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0977604925652713E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5071801301734808E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0293324798359436E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6426674465108704E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3297685175217566E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0765468516638066E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7160656470075537E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0572947485914028E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7145554954729505E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6277526255522616E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7477632108817716E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0354441182822711E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4586344071764188E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9915613602705662E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6133350211333664E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3070178273011379E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0590306409596906E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5802920324340448E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9527716917150428E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6343485432819307E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5655257352450462E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7013170306465781E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0000446571420980E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4318880242901741E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9716339672015692E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5980661238756966E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2960299500264227E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0509260128799269E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5209617139980764E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8968164512739349E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 5.6017412930486898E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5383696800627149E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6861624863604447E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9920510513647969E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4277246879478298E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9714230248268905E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6037171590710386E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2961853812498703E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0582645870726992E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4909856923331972E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 139.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 16.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 167.00000000000000 + Time for GETMDF = 167.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.609950749620715 2.3453789870091533 17.861441879155276 5.5560359970604951 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8163321427609969 LUMO= -3.9649316739067570 + EGAP= 1.8514004688542398 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 14 + KON = 0 ... + Time get H 13.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7526362801672040E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9767182338175129E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6687462576698859E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2567261495776147E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3917972545074431E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6116279022796505E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3498059585010971E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4636238048368906E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5576726717113640E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8986151009092733E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4170302955052172E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0634610614324025E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0258254788634353E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0909234998240969E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6481028350586762E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5662889261600661E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7506282271883009E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1322022606296009E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6607195903683980E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2993120048987450E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0208198917394107E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0513341306209796E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3728366497262101E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0606776766937145E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0305495709880290E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2186531707667498E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5764414138818026E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0667717044453582E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6610758182267205E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3372679333878423E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0781902061163251E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7045154828491178E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0355537340471841E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6924076119457823E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6098213335454830E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7577613265504795E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0750689650194118E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5150615712288271E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0561040414701637E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6802492475154196E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3726492542609492E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1210475336920211E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1534617885358216E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4723847443003422E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0990056782728175E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9773261401320212E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0614447693876343E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3137564470209213E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7034818605997657E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2054409742899850E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7990450018601223E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4674644388534830E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1969506941156283E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7627189665772107E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9626032434276794E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4942892175068323E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2966561137068879E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3198373766983877E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5231518813461093E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8733909696043725E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3480003497056146E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9201074064056911E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5701566713488546E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2839536100983651E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0498962810245871E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5849749531519137E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0196037871284034E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7396509767215775E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6929737873568911E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8370795429898408E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1371161224313937E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5648583257265045E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0969659342284785E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7144197173024622E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4015466565098222E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1457768067657526E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3664520584013644E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6573414276026597E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2599925243489452E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1164517067547877E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1825987118215835E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4188873954121846E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7944424552117653E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2846058378434009E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8671508783540958E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5259016272750614E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2473688748571021E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0197065414274675E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.3317797106019498E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8121064344950355E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5707660706616480E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5488057764941914E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7182479317721118E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0366820169547282E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4843460622037128E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0297097336197112E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6564527527407336E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3533618670180658E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1097789354153065E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.0327745283502736E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 139.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 16.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 168.00000000000000 + Time for GETMDF = 168.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.686771590638671 2.3782242186242653 17.836230433088293 5.5539495829127059 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8110050148531647 LUMO= -3.9602201035765905 + EGAP= 1.8507849112765742 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 15 + KON = 0 ... + Time get H 13.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2734690781073255E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8820079613111105E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9075432715786071E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0786100816153628E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9494916898641357E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2487815414905512E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1103345149391437E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3525762971062818E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5970220595671343E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6807133716222342E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0460855021220414E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5702035178832841E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2113700147453610E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3927950384320447E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3181389851240120E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7275795451561251E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5016695222166447E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5519751366952512E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8126782173898413E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2345257697398146E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7804558731238096E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4224235972193355E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1390883491668724E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1412140434954381E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3496151227203654E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9189536018022793E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7737456844165749E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8550561003436457E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1166677958438527E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5221893267257656E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0428583229481490E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6558640651975765E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3430595088292918E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0899673289488376E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8500858852480491E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1890173725108752E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8419187798364192E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7488070531453985E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8613437580714560E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1405207312484862E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5548216153747916E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0787563026480882E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6916892786600357E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3769017670473005E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1208388805972191E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1250432210365773E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4297244245791205E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0499483978126989E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9268334523233648E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0125251121736483E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2681222728037085E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6619940363126204E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1684130824262127E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7664479434742475E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4390706293276878E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1724234139087741E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5522748599918827E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7830231148823259E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3417215923067261E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1675469459055989E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2109262743394993E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4315131847151292E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7964727200568973E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2790347387058318E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8573966809043441E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5138225117894422E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2338325916516624E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0056740995523228E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1971851528805928E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6817740229652145E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4466198218250383E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4400227938723447E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6194591768179407E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9506808107981897E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4054824798724894E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9611112733741720E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5989376489500273E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3036161039536864E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0628775637400167E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6663010101517557E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0660921558385326E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7623461557909650E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6981307733062749E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8315572936653552E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1244784537420855E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5479618415147343E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0775492437508092E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6945223002551302E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3818834965206861E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1271539257506902E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1882057517977955E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4977801745035322E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.1121108174688743E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9840132021472527E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0749625895841746E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3170133306725802E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7113866707395573E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2044588376957108E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7975620991705910E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4660495040175192E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1954881529163686E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7144514654701197E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 142.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 16.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 171.00000000000000 + Time for GETMDF = 171.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.767537235066232 2.4129297210731311 17.809782649035924 5.5517154278530780 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8053912593467443 LUMO= -3.9552560366809097 + EGAP= 1.8501352226658345 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 16 + KON = 0 ... + Time get H 13.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5333805648860777E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.6241752464352182E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0970372584363552E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9066106711702631E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5372342830056738E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6739946099912917E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1241995219881673E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6965694793873496E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3764649065235481E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8324642069631487E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7856423413274989E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1130768888599771E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6427182030409604E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2827536661175198E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0058505624899183E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9178061904716657E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2549778739096062E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9575222736408797E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9408762926407270E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1411324045160782E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5097326694534239E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0095850516876901E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6122079693148272E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2956208536585301E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0427780202104664E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4039988783590758E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7809611663527392E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4770419258831637E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4278781693440905E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5825447012305389E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9006226878180996E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3499412888927651E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9048293363743696E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5447552905722972E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2532647389873475E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0171468379782667E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2577788740323399E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7060248387651455E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4472228894208996E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4256888431792873E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5964308531255540E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9230647446976121E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3761459622129166E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9318300747972472E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5707965195232987E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2773827962053730E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0388862936583365E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4500054287062198E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8736079161801911E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5917604657729214E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5493140476970950E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7014766696152890E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0118531890721556E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4508753804219907E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9945060159010097E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6232128752236008E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3211157168235843E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0753001600249945E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7527045611324183E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1248862365536070E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8001065061930035E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7218765564238652E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8442887762002442E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1299586256139378E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5484787613549997E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0751226292858860E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6897659937953335E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3760379502514297E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1206039429723091E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1263308021893863E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4329153942898074E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0539151469640728E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9310311389660910E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0165692993809898E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2719005282899616E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6653435014623028E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1713597586625610E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7689738562864932E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4412404603092455E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1742762318078803E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5671137678721152E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7952977406425816E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3529514982008095E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1764370567752849E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2176484527089997E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4384162184153411E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8014479624971500E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2832735702138507E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8615331498494925E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5171863765317539E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2363332579923281E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0078049506034858E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2134299361769081E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6924243924404436E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4606319466188324E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4467762805311395E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6266545322405364E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9558577807620168E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4146240562572530E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9767520953450912E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6070478281449141E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3108403251749223E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0668133043623129E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7041485130612273E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 144.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 16.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 173.00000000000000 + Time for GETMDF = 173.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.852214018356442 2.4495035839482422 17.782117099998853 5.5493287827011564 + Writing trajectory into trajectory.xyz ... + HOMO= -5.7994910867822735 LUMO= -3.9500394540839707 + EGAP= 1.8494516326983028 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 17 + KON = 0 ... + Time get H 13.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6526505443531292E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0472521076578811E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7115334838678820E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3594199407641643E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8761631258169551E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9312222529166423E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3217631317439249E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2292470317145714E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5753580630834030E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7765519258446965E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5330535267874552E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6558701705470256E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0246349438535205E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5617370546117115E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 1.2163993233871295E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5483987999855913E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5416252574678211E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9853803468845612E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 4.7679777638309773E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8090184197869803E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0495174303757366E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4454469682355651E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9634414512248455E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5778869386640082E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2689087828254841E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0209514381021023E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2175570241815876E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6160797973502383E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3493642238056083E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3290042103238946E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5054153431079982E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8400399887384964E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3020502081250171E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8667489288803907E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5143155626118343E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2288180049058184E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.9743187609302453E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0982160055587116E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5764833434567294E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3417773437924865E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3396671167705847E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5261251885021494E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8655165618118872E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3289819395255762E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8931380740827564E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5390299101802896E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2512862490599019E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0174377584881711E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2736648088221898E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7285951144135936E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4724955900198324E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4512193597689986E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6207925435682853E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9454944150408835E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3963019013528708E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9496319003664553E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5863192981413476E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2907880209134248E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0503761416202906E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5478956135531803E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9566300497925226E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6619061661322689E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6084004390323230E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7511227457542873E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0534839101648004E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4857230718211554E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0236395892325731E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6475396602544379E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3414056532212726E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0922125426304774E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8936136233286334E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2422268182492644E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8977367434209782E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8031245647450760E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9117298289426117E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1860070137668117E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5950697146726043E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1137747108213034E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7218615422365247E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4027012884554324E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1427092605487132E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3096752529220339E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5851880332322708E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.1809668494561265E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0356940839435538E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1031178454886685E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3440028524012178E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7256086276850056E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2205570715527756E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8097634502112214E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4756418309502806E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2023715356690445E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7961638800825313E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9865003499435261E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5124572401487058E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3137494404609242E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3223202794706594E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5279557053513599E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8745894553594553E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3435697826812429E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9083623570281816E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5561996136170819E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2803091919977305E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0386136395368339E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4277029799295633E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 144.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 16.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 173.00000000000000 + Time for GETMDF = 173.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.940765794365934 2.4879538048801799 17.753253468006957 5.5467847179593992 + Writing trajectory into trajectory.xyz ... + HOMO= -5.7933047762763641 LUMO= -3.9445703887990522 + EGAP= 1.8487343874773119 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 18 + KON = 0 ... + Time get H 13.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6220076416131990E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0359992809599206E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7017460645424354E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4002593676741864E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9384517457204939E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9991506103538281E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3872231323923678E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8216879489854136E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0922085952918046E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2170845908428021E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9027646915790193E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9628567317208088E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2776357820575299E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7691329286928514E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3857547699180905E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0927433725149704E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6622368644428960E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8946130323821464E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5048755110975733E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4057483945314502E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5324425015303973E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8360912648794923E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2793299610857076E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8332596424031067E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4753191383887199E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1877628629530790E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5655047829268369E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7052232005936361E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2077713143260382E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0019601733897190E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0307404058914642E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2483245204772970E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6179222623046172E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1099478701991359E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7005946730819232E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3706974975047359E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1048226791210425E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9053862950549956E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1783004695902264E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7908037509601940E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7046542162032523E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8228174725762898E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1067077121971209E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5250674595689304E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0525646216018600E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6686607828830802E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3566986101221090E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1031633806446450E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9708806605415248E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2956984564775951E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9338076674464446E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8265103136380105E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9261309203730832E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1939427214133786E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5984774554288492E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1141694173110182E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7202394952953171E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3997966341605661E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1391168452945521E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2703859033704816E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5449000380700681E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.1409314300320261E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9985130479157647E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0688591385062978E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3122905529481272E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6965569777104292E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1953990847478622E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7874924873595432E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4554435434632751E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1851494230441517E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.6510677227712449E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8595963071137476E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4010063915986848E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2133475314519728E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2463033089745750E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4588032438165328E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8174818034187865E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2953128286928859E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8698798065486244E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5233969641315070E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2412049166243833E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0113676562895080E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2405526846685007E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7158167915692957E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4722226749959191E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4610648508580653E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6349367960042400E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9624747099887827E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4141355581264179E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9682588892067088E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6041945549716274E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3078871319294194E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0667133842900967E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6958218403765386E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0858874323675991E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7848170698093782E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7059023344786510E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8409275759931916E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1292746172084662E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5588420271560608E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0818902157770935E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6979750938617144E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3901102491331585E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1295409052536343E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2292840037089263E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 144.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 17.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 174.00000000000000 + Time for GETMDF = 174.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.033153837121802 2.5282882188005411 17.723212561532240 5.5440781335168730 + Writing trajectory into trajectory.xyz ... + HOMO= -5.7868326836069377 LUMO= -3.9388489335163421 + EGAP= 1.8479837500905956 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 19 + KON = 0 ... + Time get H 14.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4452306164462136E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 9.3028051595749339E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0722843244838121E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0277989734323061E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7200052979032829E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8726573259049140E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3153445381703932E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4249150174108287E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8833316176908355E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1162013369743242E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8625610177267511E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9555541567827248E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2871237282817702E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7862342465302383E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4053833079064049E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1122028101140380E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8419374772330528E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0539715707029771E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6426691488198344E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5229304526994696E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6309725763628009E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9182845435071769E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3475100939363003E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8895866805257455E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5217163635616870E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2258977509338465E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8784377395855216E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9617032071599425E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4177890204408783E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1738105864007622E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1712819325301354E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3632105156389258E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7118024037431354E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1866400485848203E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7632298399128388E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4218409196686821E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1465745997085719E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2461755052397621E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4564156826717465E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0132069679141864E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8494259252684913E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9109552818494819E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1541618183972275E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5438647921482982E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0516977228268729E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6547878534112215E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3392848963178494E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0891866719653365E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8587085556035561E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2056839495182601E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8615852061016938E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7685756010551472E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8796691081977031E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1566910307923024E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5686212490327875E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0902470865280520E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7010787889404355E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3844571045140697E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1268392552388207E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1721759076790477E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4663762950066825E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0781883970406625E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9484035757885181E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0288561375945164E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2803735283692959E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6711083345176689E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1751325185448422E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7713506217376107E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4426124739230772E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1749403672212111E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5700058988512637E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7953066224267786E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3500205094157991E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1729842631687006E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2143255551962966E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4336200549489604E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7976876371127446E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2795987320023414E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8575452287450389E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5137302522560958E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2335665822149622E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0053990973091231E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1944118157650792E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6800565079461194E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4443782815383202E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4377279628804445E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6178282591947664E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9505620169345548E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4045987423448878E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9610646440071378E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5984213952435766E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3039125335012614E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0624945367965211E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6690654654830723E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0711214661400845E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7618354531996374E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7054582452688010E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8368197508020785E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1332714200971168E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5520696667058473E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0842216841288064E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6948664693927640E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3872236692691331E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1330936189324348E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2359453418566773E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 142.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 17.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 173.00000000000000 + Time for GETMDF = 173.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.129336740080504 2.5705144232148416 17.692016332465844 5.5412037691306244 + Writing trajectory into trajectory.xyz ... + HOMO= -5.7800752497006238 LUMO= -3.9328752484988860 + EGAP= 1.8472000012017378 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 20 + KON = 0 ... + Time get H 12.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1387614565108395E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3988203278099185E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8812195788485724E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2763204154802050E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2408954968884398E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5633437176996168E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1126974720780947E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0749151223957760E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9673200422705186E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4824535678578137E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4153236394840469E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6337566802991930E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0513186982418219E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6105593461035461E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2725935514845688E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0105835647000738E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0562923287619270E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4415141086238137E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1620616199121727E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1438321286557667E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3307434443852202E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6797854630888907E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1576067794404352E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7381118831982789E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4007352641343118E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1291776556676680E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1046423134066856E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3423170234843127E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9218143697581382E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7765524289200556E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8530333297259745E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1082255298464645E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5074883713838148E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0229194128695838E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6320338933617506E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3167071912789652E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0623258830388949E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5710559005747200E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9154220816436407E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5797001974333682E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5020565808684410E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6326137564657301E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9311359250883129E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3651651925860051E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9085174307598152E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5400693231804041E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2427800322178939E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0029018282509128E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0934395185749963E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5315854724801170E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2712704423640844E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2542541489609675E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4601156273517120E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8159811926720124E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2919243503061182E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8655272326917327E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5185640189763205E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2362139090171809E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0064296618317314E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1941093910131713E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6718813807042920E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4327867760051163E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4240952012941648E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6029206285093096E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9343439900131330E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3899804357796484E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9467173428822093E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5857674062758065E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2918230929415131E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0524278115653374E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5744289446409994E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9862970963896487E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6925808511465448E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6387971242012327E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7802383445750820E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0807989492842580E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5108781720462048E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0465473760111763E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6681378500749133E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3598089321220641E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1085510287500711E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.0375817940469005E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3680062051550976E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0075056040886921E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8983594957974219E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9939607177075231E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2569946739613442E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6561863819551945E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1664114946418067E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7664980589415791E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4414691662523182E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1755041384731157E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5889962636874770E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8207440523669902E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3860028376439004E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2050586063501214E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2466030691912238E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4657832159723512E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8368418725222000E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3094859358252506E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8796075806903900E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5413226250871048E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2572165530855273E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0201839373280563E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2966966630237948E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 145.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 16.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 173.00000000000000 + Time for GETMDF = 173.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.229270313268373 2.6146396994579257 17.659687892461083 5.5381562157147517 + Writing trajectory into trajectory.xyz ... + HOMO= -5.7730330095148288 LUMO= -3.9266495698409383 + EGAP= 1.8463834396738905 diff --git a/examples/QM/LATTE/log.8Sep22.aimd.latte.2 b/examples/QM/LATTE/log.8Sep22.aimd.latte.2 new file mode 100644 index 0000000000..443e6f3617 --- /dev/null +++ b/examples/QM/LATTE/log.8Sep22.aimd.latte.2 @@ -0,0 +1,12604 @@ + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 1 + KON = 0 ... + Time get H 12.000000000000000 + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.1179006122534787E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.2447467007814534E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0816438347235344E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3541892482555884E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.9509785697172717E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.0217877225321459E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.1283384995294270E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8857903898993342E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0564428112801458E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4925999542780843E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1018006857121954E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.2562356612081444E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.2673819033465250E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8097138121816485E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.7242763888167829E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9047346227661919E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2786206882452475E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7955823320647823E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4199482018417697E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1259699044030569E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.9473541806661672E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.1213525421054413E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.6749876171657831E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.5266252177711408E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6132141087996672E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8856776106422899E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3055792151005505E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8426685193251302E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4730467321477647E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1777771564691619E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.4182061727288158E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.5321245240900225E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.0242121402431792E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.8184609591217509E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8542122204887619E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0830280817184530E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.4662119013640904E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9728393274576206E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5781907292122810E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2625025691548331E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0099708624977666E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.0795737655847688E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.4635387486688956E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.1707575776660519E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.1365630032430545E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3092266038536877E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6473669700877167E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1178875764249483E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6943083824827454E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3554480871036390E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0843613340583147E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.6749301075883523E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.9399905822109531E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.5520219532922965E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4416550437631486E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.5533602726900426E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8427258325081084E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2876731620158353E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8449095584571751E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4879797394229399E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2002083771278649E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.6816576977687419E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.8105422129937097E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.3016569740170780E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 5.0846737931209418E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1030223663085508E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3112024233616921E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6724211732442882E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1570967234652016E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7412216113399381E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4056844577226002E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1348233464048008E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.1638918675585046E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.3998918104223321E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.9749205583159437E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8257398077566904E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8987146844249310E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1509794773398880E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5465074493524753E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0575208203865714E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6626144905274032E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3443024471371245E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0871969990944308E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.7865270614884139E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.1010974878049637E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.7389648588923592E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.6419534882602420E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.7562175592142921E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0372371284670407E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.4591439995447217E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9827472996780671E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6064927166326015E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3059553438665716E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0523804050421859E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.5276230521458274E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1092.0000000000000 + Doing XBO ... + RESIDUE= 3.8005815116873233E-004 + Getting forces ... + Time for GETMDF-GETFORCE 11.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 1119.0000000000000 + Time for GETMDF = 1119.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.005048920306102 2.0935268126760067 18.062222038862252 5.5709977791022096 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8578873450050475 LUMO= -4.0018256631440954 + EGAP= 1.8560616818609521 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 2 + KON = 0 ... + Time get H 10.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.2354266265797200E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.3405462810540687E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1593385865170678E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4169822202652060E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.4572542919246771E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.4292955084366277E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4559609230998554E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1489679231122558E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2677255553027464E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6621470221589441E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2378126028145253E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.3470694668473797E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.1420826205814691E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.5110026863980366E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.2864668555742114E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.3553730673041571E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6398126919069398E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0850622499013483E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6519403979620151E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3118814429891046E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0437127472950891E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.3151132903580560E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.6315202884581481E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 5.2930499754300087E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.2272985543156949E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.3776910515204150E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6997799731365291E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1584966094501112E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 1.7260801552509974E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3804986547238940E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1042323504462104E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.8332865599838328E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.0666313689571325E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.6535855996742157E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.5232618228752131E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6190273378089444E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8956188358186807E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3168514662330608E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8537901946835689E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4832944450482444E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1868548233096021E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.4966544628150018E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.5988152437034273E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.0802738843790394E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8652144757355131E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.8929816037480691E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.1150418688952186E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4925664199315634E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9944845552899437E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5959376709062667E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2770324131494704E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0218557111585369E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.1766842185970745E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.5428460427341406E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.2354922619457511E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.1893655211566738E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3522802311836131E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6824724663754296E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1464927613124019E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7176182698364073E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3744312354901922E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0998120192340366E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.8007934273548472E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.0424044373851302E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.6354143573855708E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.5094483702712296E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6085534560470478E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9045665872473592E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3448964991956700E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8932266865334668E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5286127919011960E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2342682431665253E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.9666053188229853E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.0485174080990873E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.4998117998982252E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.2506776704319691E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.2399528332737191E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.4244385105353103E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7668534130498301E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2354118556222602E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8055001937966608E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4592549391068133E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1793566123685650E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5305985325921938E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.7040596124788863E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.2210236961846022E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.0289772346445716E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.0616399132886727E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.2857050413781508E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6596502777920250E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1501689317915407E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7308376953906190E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4063195052926858E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1362022434013852E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.1693319603791679E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1107.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 12.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 1133.0000000000000 + Time for GETMDF = 1133.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.032690592773982 2.1046338692736910 18.052915274706507 5.5703897640696782 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8560004927566895 LUMO= -4.0001322257540428 + EGAP= 1.8558682670026467 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 3 + KON = 0 ... + Time get H 11.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0101272192330146E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.4685324517925746E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.1985585638035783E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7679393803179408E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 5.0000000000000000 + SCF error (MAXDQ) = 1.8567781548657347E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2690948087989984E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.8443040460295386E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.2842267395946116E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.5490749567389521E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3502136362728585E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5055701399567809E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8990421547360192E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4556326212944448E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1261646950599946E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.7784275739632989E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.8838942954618787E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.4237691996306125E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.2891040054504614E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.4014882348776254E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7034791358904187E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1523147536228748E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7157125040467847E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3690087716344834E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0931733372077090E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.7340393566393004E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.9811245755335705E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.5818071258428859E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4640536902562644E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5707823269337524E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8566515408723347E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2855798200716038E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8288146368394820E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4634194396290212E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1710825831290350E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.3717587446029427E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.5000822641335674E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.0023270953557528E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8037459721150810E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8445515437857125E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.0769152137288813E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4625709715841992E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9709009069224237E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5774047579242279E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2624773826352964E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0104292225143752E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.0870456109494171E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.4725489190564645E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.1803889400403591E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.1462057343011338E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.3184917258566315E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6560239119177709E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1258119042855128E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7014486264343986E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3618042693508414E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0899625424443116E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.7238873902606429E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.9824901416382090E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.5887185990144417E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4731631732020105E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5803104925236084E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8656710338026414E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2936939014783775E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8358783382410593E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4694474526066870E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1761660534403973E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.4142293960430834E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.5352324380162372E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.0314442329456597E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8277581932154590E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8642200550498274E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0930435990228489E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.4971325007783207E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0164547809287114E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6283152604046336E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3149870081718973E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0620626600399419E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.5778273373193770E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.9287575676924007E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.5972448897989580E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.5214831878581663E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6522784796488850E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9510616172956361E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3838375717843974E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9266033213227729E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5569878719645658E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2580825270447349E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0168310637936884E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.2183149174852588E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.6394667541658237E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.3695936585995696E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.3461900745001003E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.5116354268893701E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8351765379852623E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2929436127583358E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8532952950067738E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5030199307375369E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2111422975635833E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.7744035087998782E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1205.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 11.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 1231.0000000000000 + Time for GETMDF = 1231.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.064518404473738 2.1175174146051221 18.042229576574641 5.5696743037874175 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8538274394796037 LUMO= -3.9981883568235874 + EGAP= 1.8556390826560163 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 4 + KON = 0 ... + Time get H 10.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4205850064413328E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.1311928160184852E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.9522408197791865E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.9428529829172998E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6586674600170834E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8270936755555578E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2803393166451738E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.1464709270550060E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.6547561242424891E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.9237470867069533E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6975529295601994E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8124484311309317E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1622590544367881E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6770542346056239E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3099688839779411E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0290018460912265E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.1187193573528660E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.4276057006873444E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 5.1022495743513474E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.0584271249644033E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.2331752457759322E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5787858653147921E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0586960165491774E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6446197725450418E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3145074711173876E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0510662877161181E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.4066917389602480E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.7253777156217609E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 5.3812236093797594E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.3062603833909918E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.4463623168612401E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7583719566237619E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2078438264294675E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7672654502032259E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4146495117550728E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1324169502113790E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.0650859707608333E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.2567770703635404E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.8092575794255197E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.6505196671375870E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.7229368454738676E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9803867951372354E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3859539366455351E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9100892689749571E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5291399901862235E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2241726876638381E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.8003131832058443E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.8458306740358807E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.2811583712019115E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.0285432262597851E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.0257448485903069E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.2229406254913329E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5802394221230429E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0657101584831139E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6537912816971811E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3240182950013946E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0600070821098484E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.4864497651437887E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.7943068948750351E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.4395832282949641E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.3550114625645620E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.4866889375706478E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7915214584339765E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2349617712080772E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7893846404604119E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4326386743590547E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1470187022410983E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.1834984061733849E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 4.0000000000000000 + SCF error (MAXDQ) = 7.3528605426531612E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.8870130992261238E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 5.0000000000000000 + SCF error (MAXDQ) = 4.7134274261395603E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.7737946101401576E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0216629198775991E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4193047565290726E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9430212994109297E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5693091270918558E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2674128413436847E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0237422021219800E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.2698292658278660E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.6810112997472970E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.3967941227028859E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.3602788046825935E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5235592221738443E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8469782087370277E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3006041516282494E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8598900197730472E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5025758415276869E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2151724071429726E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.8202557197168971E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.9338757785762937E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.4155347700989296E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.1888493501905941E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.1985304122249545E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3988367675874542E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7440272276635369E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2177815139912127E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7906787164179150E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 5.0000000000000000 + SCF error (MAXDQ) = 1.4507284262776921E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1702860902573775E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 9.5368157815300947E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1224.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 11.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 1249.0000000000000 + Time for GETMDF = 1249.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.100522140146253 2.1321825101923064 18.030171510908211 5.5688493352269139 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8513680577887568 LUMO= -3.9959938633429508 + EGAP= 1.8553741944458060 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 5 + KON = 0 ... + Time get H 11.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7201774728291541E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1101899992363107E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.2703223110561765E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8406611876397054E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.2820673766214004E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2684494787374998E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5987696272783403E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1484845127147647E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.3995327286423560E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.2438808122222689E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.7082868433423464E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5939286842912033E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7713223346026439E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1547756222095593E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6865596832604801E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3270371827589500E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0484548120470727E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.3100026911475666E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.6026695836551852E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.2560035373794278E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.1900168479269695E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3438791184225991E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6708253866525311E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1345831122454584E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7068160400368626E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3652617055992522E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0923514510707832E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.7417271239509375E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.9967871603182630E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.6008018973763285E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.4837308681433541E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5896934407197989E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8740660038550914E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3011899352720633E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8425558725443381E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4753615129592390E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1813638782776081E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.4596439259575504E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.5747898931055602E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.0655508127283042E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8570563659922072E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8893663711903059E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1144906786906290E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4940060749933934E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9971474141122769E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5992810054044071E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2806824312150411E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0255576565754154E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.2125991118786601E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.5766271095668571E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.2665688476949413E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.2174925773963423E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.3774042895728940E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7046664685670407E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1659401827633928E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7345285874270644E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3890539385386091E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1123944654300999E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.9084097876224178E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.1341785812251146E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.7133546782495159E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.5755170763328579E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6642944234444030E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9345772478706067E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3501904866662926E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8821799674384465E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5073799985998448E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2072183253053481E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.6684060757468160E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7432504852481543E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2015370616563814E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9667336909919868E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 6.0000000000000000 + SCF error (MAXDQ) = 3.9779135541095911E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.1858737870038567E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5516544432946375E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0436474734708554E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6367773802983265E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3109224816787446E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0550793572150496E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.5238371916318556E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.8865246838356597E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.5630722251009956E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4956038891541539E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6332048480858248E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.9357849484767939E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3728907727615933E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9178991728097117E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5502266137445986E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2529866033617054E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0126122163001128E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.1898932080548548E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.6204819404447335E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.3541615585572799E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.3288705953159479E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.4996450182234184E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8318458689113868E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2879476091475226E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8529622280993863E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5036860645523120E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2135847882177586E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.7799546239230040E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1157.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 10.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 1183.0000000000000 + Time for GETMDF = 1183.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.140689981285114 2.1486346827288996 18.016748565196199 5.5679125467245383 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8486222229616214 LUMO= -3.9935485430286315 + EGAP= 1.8550736799329899 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 6 + KON = 0 ... + Time get H 10.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8824744042301944E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2205422699403057E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.0347495153409998E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.3804050979397999E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6704052233582640E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5528729214123747E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8104964446925553E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3083702062053337E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.6218192322439222E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.1879117334083809E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.4435385226847544E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.1704373993467492E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.2257732329354916E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5145053464248335E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9722314394421403E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5544613259810269E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2298518985409679E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.7589456344193692E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.7613066297832489E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.1832648429627213E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.9325683758150163E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.9387919029465479E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.1476198355973040E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5168104502704125E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0132917057491539E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6110336032104655E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2894639597860191E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0322719518951473E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.2649354362640537E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.6180533133675112E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.2997488038108997E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.2443004928394146E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.3991981949199612E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7224610774645441E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1805106538153041E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7464795423194346E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3988644689266749E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1204519061447371E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.9746023856918100E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.1885434760332600E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.7579745926794601E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.6121280883326676E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6943284498214268E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9591842887199959E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3703405727104609E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8986795868869422E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5208792736309817E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2182599928856064E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.7585969749403034E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.8169423600726873E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.2616497320533426E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.0158299735869605E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.0179004789919759E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.2185319298605464E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5782136203744699E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0652970444956509E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6544298153675641E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3253085295872324E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0616666878959791E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.5047497933032901E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.8130001640298588E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.4577991015491989E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.3721959386289200E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.5025424782730852E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8058901868632802E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2478188199670512E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 5.0000000000000000 + SCF error (MAXDQ) = 1.8007648705520296E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4426246863763481E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1557204082635053E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.2588381406244480E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.4175154907152319E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.9424021259246729E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.7608805786580888E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8142755620640401E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0557223418270496E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4481550120469819E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9613000112883583E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5714873846661703E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2590750664287498E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0086353974259055E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.0820017345217821E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.4757532669545981E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.2034709874249074E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.2045145143276841E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.3979707936282466E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7466029450806673E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2199908578102168E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7947532349182893E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4506396084357220E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1724066162344116E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.4716456899845980E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.6552097993953794E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.1951554997108360E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.0069948187569935E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.0549785751409217E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.2820413053968878E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6489921367556235E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1408430583846894E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7345014313718821E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4017675908917226E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1283196599265466E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.1737728524776685E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1251.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 12.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 1277.0000000000000 + Time for GETMDF = 1277.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.185008458301187 2.1668798968981102 18.001969159635813 5.5668613809083443 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8455898162715929 LUMO= -3.9908521874271989 + EGAP= 1.8547376288443940 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 7 + KON = 0 ... + Time get H 10.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8939869375197871E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2348265129210834E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.1796093418031735E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.5147970583337980E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.7891682211974587E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6547652568864599E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8962536690965148E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3796179705063416E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0208445622330586E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.6678458410861516E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.8343887245504433E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.4876803315063718E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.4826428578638158E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7221163107382651E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1398051344090341E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6895834577823621E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3387249255147893E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0635678166703855E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.4670165469535874E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.7511254836061241E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.3893901860613269E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.3062148503247855E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.4430935748730462E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7543953978304003E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2043110139424726E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7646021533757050E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4129166143739269E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1315096641872913E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.0626272639671157E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.2592315196740032E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.8151080306600988E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.6585204960258864E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.7321208450347143E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.9900377669367373E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3955643566608842E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9193179097154456E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5377729667420681E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2320902724738403E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.8718138108466746E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.9096061411654262E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.3374684855510566E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.0778455484845608E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.0686062074968277E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.2599748522876837E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6120719032185491E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0929473243391783E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6770024369172631E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3437281798367451E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0766917579729807E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.6272765376094185E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.9128704316412382E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.5391814468563894E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4384895758753373E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5565359102207594E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8498496895679182E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2835967117273981E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8298659920645832E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4662975500456810E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1749725414844647E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.4153298491050919E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.5447881275891859E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.0459073303320565E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8448260958622313E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.8823777526175718E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1111551113127689E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4931539055472740E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9979142784620763E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6010641701313943E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2830501106009251E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0282243945169967E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.2401374612572909E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.6035266144126581E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.2920290372071577E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.2410697176364920E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.3988811765084392E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7239543953783141E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1830670604572333E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7496226689672767E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4022250027778682E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1236944708059582E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.0061069712987774E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.2183148347448878E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.7859939062154808E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.6365800088210563E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.7167824373796066E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9788616018322500E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3876012278378766E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9181212174146367E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5507817252569112E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2534195903413092E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0125900118396203E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.1905593418696299E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.6238126095186090E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.3547166700695925E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.3337555766242986E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5016434196677437E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8309576904916867E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2932766796657233E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8535173396116988E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5006884623858241E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2186918141310343E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.8543395665728895E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1252.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 11.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 1277.0000000000000 + Time for GETMDF = 1277.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.233462397626681 2.1869245251667304 17.985842659813542 5.5656930380440146 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8422707287066258 LUMO= -3.9879045853794040 + EGAP= 1.8543661433272218 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 8 + KON = 0 ... + Time get H 11.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7538191296780914E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1517290873994668E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.6908405806839220E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.2304625537944460E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6263749074008089E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5637603441257539E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8472664530098104E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3549058906421330E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0098909173874571E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.6340257908880105E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.8402760762499284E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.5126394746275444E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.5151206122230327E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7558781598369109E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1716919774483756E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7181815887967744E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3635832091085653E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0847416984405278E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.6449153380074861E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.8991703319420949E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.5117550745054089E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4068571882105445E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.5255712605319900E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8218063525820014E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2592974316504311E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8093862761414670E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4493493905254340E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1611221494289836E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.3031503753948641E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.4544862096459497E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.9735448156850168E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.7870360599944206E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.8363351795300815E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0745250134689428E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4640441385059830E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9748127717544861E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5827376165233886E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2685174148874268E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0166880095585640E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.1485850400575544E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.5309983576788966E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.2345524004238086E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.1954831053736541E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3626895801219803E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6952178022732198E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1602462552117174E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7314698430581643E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3878065008299245E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1123597776219185E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.9158760596674824E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 5.0000000000000000 + SCF error (MAXDQ) = 7.1463646111880053E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.7280773013701491E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.5912943003045825E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6801364844407658E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9498199216604348E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3644470159567277E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8952510227876473E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5191709445971924E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2177236996535612E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.7610155513905283E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.8242570200615091E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.2718379378878808E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.0274722163123897E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.0300225379041876E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.2304912078728876E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5896007560533008E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0758832430800567E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6640679945112424E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3339660487332594E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0693577134901489E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.5725759824129000E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.8720407142564000E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.5091398110107548E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4164871759733160E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5405611775729540E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8383806416343305E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2754309547678986E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8242318766681365E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4625256561373590E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1724976545224308E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.3993257621605153E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.5357275974852200E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.0419669267730569E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8437920341370955E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8842262739535727E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1137759037846990E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4967583556190220E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0020873847670373E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6043610884253212E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2871037569084365E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0328626842692756E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.2773787823953171E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.6298078138515848E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.3232973584727006E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.2906789232688425E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.4712233087930144E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8074209623696333E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2762902673889585E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8338663920758336E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4847012508312218E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2009282457370318E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.7211128036178707E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1252.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 12.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 1279.0000000000000 + Time for GETMDF = 1279.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.286034863894670 2.2087753139930353 17.968379390330966 5.5644044798292827 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8386648650799913 LUMO= -3.9847055268491474 + EGAP= 1.8539593382308439 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 9 + KON = 0 ... + Time get H 11.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4741268363969606E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.7833792210610948E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.6091395307876777E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.5502478017422909E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1944090647053613E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2861843014021499E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6664151039131880E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2352061928491143E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.2928165855843403E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.0810968413548281E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.4537861556847034E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.2374217326690555E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3156498551911717E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6089489572456159E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0618999523280834E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6351190091468126E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3000861627188165E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 1.0357848881770160E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.2648394754913923E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.6024736231851122E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.2791441849331378E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.2238761513546663E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.3812576439640196E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7077630366800776E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1690391606599135E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7378710955640031E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3926368015892976E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1161197842612935E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.9458835474953702E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.1707624105243895E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.7481717941065824E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.6079842581647767E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6940690584241764E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9614800216570814E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3742156307626772E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9034323741617953E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5260174397457860E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2234478314887554E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.8087737709917633E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.8640607537039386E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.3049493781441868E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.0549719454728859E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.0528279487972441E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.2493749024808949E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6052156476552568E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0887656337897909E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6747035691544454E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3427291478684822E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0765671487611428E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.6316979341916067E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.9207585440267394E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.5489854933199467E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4491379913580431E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5673096032695639E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8602776147579334E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2933924093138103E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8388705447236475E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4744384824183498E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1822364864855217E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.4795171712291904E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.6009920579878099E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.0947713542702786E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8870483215779359E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.9186864864149129E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.1422282553705827E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5196269515248559E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0204080630747967E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6201116004310734E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2991292486219663E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0417651186145349E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.3536733086475579E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.6988481428609248E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.3718740566921497E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.3078096645388086E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.4545744043157356E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7702129479223458E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2215340678144457E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7815393604792007E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4287349081598677E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1457435000750138E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.1881613428768105E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.3694161883963716E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.9104499072759609E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.7397197278087333E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 4.0000000000000000 + SCF error (MAXDQ) = 3.8003600266733883E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.0483171542527998E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.4445334645406547E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9613644042237866E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5735857061827119E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2606138355408802E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0109912906841600E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.1177287114542196E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.5130123516610183E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.2193804833677859E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.1902037395402658E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3502089991088724E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6960655929997301E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1571633368466792E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7303936061807690E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3944401189291966E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1204370764517080E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.9839247152667667E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1244.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 11.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 1270.0000000000000 + Time for GETMDF = 1270.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.342707097538767 2.2324393466062808 17.949590649200296 5.5629924336733385 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8347721485502806 LUMO= -3.9812548071252101 + EGAP= 1.8535173414250705 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 10 + KON = 0 ... + Time get H 10.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0790271097165238E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.2950453553326522E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.0263012033358034E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.5311780064590792E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5289273241348997E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8445121560959343E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3680027722346999E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0297237432597139E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.8501603059732972E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.0487062280212278E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.7015116120574518E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6801381741513595E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8967545554481333E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2901172432643335E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8166812873565696E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4448988313797706E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1515122609795370E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.1910613253309847E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.3446190348880336E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.8743116249759808E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.7014871378037171E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.7647217734804173E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0157535469310659E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.4164801556869620E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9367080037246964E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5524417000145618E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2445695376950283E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.9784385645396156E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.0008421114996509E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.4155091148432319E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.1445022837270926E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.1254214346864160E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3082853181376493E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6530475754071858E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1276143631343558E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7062606623152732E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3683637811734428E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 5.0000000000000000 + SCF error (MAXDQ) = 1.0973896467092459E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.8008131537975487E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.0580884470317073E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.6604836196072483E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.5396460923718962E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6407628445367379E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9198776840821949E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3417406613823744E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8780833088705151E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5062351921280026E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2080159805805124E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.6884543721031946E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.7703106171611580E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.2319541749289442E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.9981837335622004E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.0086894470547918E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.2151020734616509E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5786308865960450E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0681693246871191E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6587663465017499E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 1.3304146673220885E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0670657024647312E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.5584925813009249E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.8644465667233590E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 4.0000000000000000 + SCF error (MAXDQ) = 5.5057627346144500E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4160273215965162E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 4.0000000000000000 + SCF error (MAXDQ) = 3.5419966959437943E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8409810060026075E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2787107756272462E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8277455104964702E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4660377356534582E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1759120344123630E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.4320840027251052E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.5655082198977652E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.0685279024141892E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8677128994256691E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.9045300326279175E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1319435933596651E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5122792735032817E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0152213231483529E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6165735416961979E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2967182883016903E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0401945971239002E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.3442364129382440E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 6.6942229537403364E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.3695492496785846E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.3070436106518173E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.4548586214100396E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7725599593964034E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2229773577464584E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7834622667578515E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4321210883849744E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1479706074624119E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.2130747475493990E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.3865358274360915E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.9310334421525113E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.7544190806547704E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 3.8211656061548638E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0635494141506570E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4609203563841220E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9693136010801027E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5742962489184720E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2618794897889529E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0149658891123181E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.1135098639606440E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1246.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 12.000000000000000 + Time getdeltaq 2.0000000000000000 + Time for GETMDF 1270.0000000000000 + Time for GETMDF = 1270.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.403458447068978 2.2579240023078606 17.929488723261116 5.5614533974188864 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8305925254899469 LUMO= -3.9775522313753617 + EGAP= 1.8530402941145852 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 11 + KON = 0 ... + Time get H 11.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.0244023134472524E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.2650637906618272E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.0769206863119347E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2592941704819847E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6856318884768129E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2753381066807901E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.7646914333582302E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.5507362349624962E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.8860079308153956E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.6180372826865046E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6417651271625218E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8833781997184005E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2900105638723467E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8231017981817921E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4540518993211293E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1613320634484836E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.2852876740101564E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.4299417841539039E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.9489658529088274E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.7653933324065534E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.8186337832035733E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0607786924985447E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4538175665833606E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9675134181884602E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5777643225023397E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2653289147568358E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0148281065269771E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.1395883915202916E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.5287218486975718E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.2367978187195519E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.2006112885850655E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.3695048713422437E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7028690137154143E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1681436230824858E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7392193853993376E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3951577650939129E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1191658311204833E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.9777479739261423E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.2018151420216725E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.7772075101603093E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.6344188731062275E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.7176955824946845E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9823155101027510E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3924039793676855E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9191838118715054E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5395712726906652E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2350490985468809E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.9076297610523056E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.9479762105094665E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.3759446389255459E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.1148591140304234E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.1032151454345467E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.2916683601058594E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6406378861310031E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1183764520316117E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6994126772473805E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3633150164338304E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0936910488368312E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.7739373544337695E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.0387513595449036E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.6467579501173759E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.5300476703147297E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6341991638266791E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.9155160508054223E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3389801206974425E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8764410025795542E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5053793767094703E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2077097100160472E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.6889896106233664E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.7730555325672412E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.2360228092472880E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.0030468656814264E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.0138137258338702E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.2201397104358875E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5834689942882960E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0727619620686255E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6629786436794802E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3341328042315581E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0703415931345717E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.5884632738952860E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.8896666149953489E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.5281335065160420E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4345194183392778E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.5586644742124918E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8553825970334401E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2919000031151882E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8375745369780816E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4743539722417154E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1830314505800743E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.4872998346318127E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.6194606180024493E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.0997873418955351E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8987480738560407E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.9390712913700554E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.1552538359846949E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5321966745650570E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0317081350640365E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6344703368531555E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3049561431444090E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0540457395791236E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.3888451740676828E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1237.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 12.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 1264.0000000000000 + Time for GETMDF = 1264.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.468266296797687 2.2852369122191525 17.908086904279639 5.5597836445870916 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8261259707631750 LUMO= -3.9735976195725402 + EGAP= 1.8525283511906347 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 12 + KON = 0 ... + Time get H 10.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6101827632020189E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.6170403096543726E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 1.9294762716841607E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4443472120317935E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0956219536546463E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.4050124189150033E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.5084142790139410E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.0783267753939931E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.9867833076612236E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1450831826895786E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4905653945972439E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9781355887582563E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5747692383882850E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2558932485173813E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0029647244591544E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.0647831566693640E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.4838450617887844E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.2099907784430854E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.1847101543091014E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3601804137806113E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6975037056731210E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1651540053957419E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7376470597740834E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3944225413231592E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1189166343905654E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.9779953065249885E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.2035259039981980E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.7796197980852781E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.6370842816667590E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.7203569671628856E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9848316394076591E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3947043810146340E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9212403725710203E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5413804790309626E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2366215340620101E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.9211688420197675E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 4.0000000000000000 + SCF error (MAXDQ) = 7.9595436219825899E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.3857645771214777E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.1231505038273895E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.1101798342602081E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.2974943131591772E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6454938906184111E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1224083890380996E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7027486776122203E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3660655717728787E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0959528906617777E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.7924818981122144E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.0539169394479018E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.6591147767903749E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.5401024051372474E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6423530413998151E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9221163488912794E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3442929375505628E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8807259305475554E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5088216009928601E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2104569790949427E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.7109016383711833E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.7905584205950618E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.2499512232250254E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.0139905560797615E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 4.0224330533078501E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.2269442673538151E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5887803012381028E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0768127217962729E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6660790524980484E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3365881734728191E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0722482901570629E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.6017704070684431E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.9005845482195127E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.5357052275439855E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.4408721144861829E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5624836414172023E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8579028032993392E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2926616161100810E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8391443923349016E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4752910004744990E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1835310509411556E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.4943608530684287E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.6166850604408864E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.1095573045122364E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.9008797020633210E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.9313441391186643E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1535662969872646E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5296875705294042E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0305312986579338E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6286305637436271E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3055334591172141E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0467182676165976E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.4010576273385595E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.7339467335614245E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.4078963529491375E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.3391956694449618E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.4812153160146408E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7964297544258443E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2446489111871415E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8003376567321538E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4395151737289780E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1635137298071641E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.2792440398170584E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1213.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 11.000000000000000 + Time getdeltaq 5.0000000000000000 + Time for GETMDF 1239.0000000000000 + Time for GETMDF = 1239.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.537105990300592 2.3143859114247722 17.885399505578739 5.5579792301810338 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8213724934158764 LUMO= -3.9693908117964840 + EGAP= 1.8519816816193924 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 13 + KON = 0 ... + Time get H 10.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.9380658018798336E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4534066900638880E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8950121011903640E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9096509381832938E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2804414621876425E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.7389532735038244E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.0758550223405372E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.3040060246735123E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1047781157944598E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2782047521685556E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6977485263702796E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2825306380626067E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.8023583692041782E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.5655294825338615E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.8862389608949073E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.6095717437077965E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6286115361106042E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8681836639510294E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2744528179519108E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8081864376240375E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4403307733834581E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1490596796726038E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.2357541103815777E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.4216409906568970E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.9606237803322415E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.7852920053159664E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8405667499574747E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.0816682270451423E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4723218479127951E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9832208271175489E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5907342174603656E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2758351815023161E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0232202893867282E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.2059059924866062E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.5806754556696490E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.2771999747847076E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.2318239334981911E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.3934677778901801E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7211518482950225E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1820019324714224E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7496491766522126E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4078980692389109E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1386345288855182E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.2085606251401941E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.4472972455552622E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.0229562781621837E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8711184641447858E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.9396614304187949E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.1864218930088839E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5772973200055560E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 4.0000000000000000 + SCF error (MAXDQ) = 2.0847042980776109E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6863402785283199E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3641694440735819E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1036083491511306E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.9286668059074259E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.2241074233758695E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.8453214490938876E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.7299937300238071E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.8277154779109424E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0977604925652713E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5071801301734808E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0293324798359436E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6426674465108704E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3297685175217566E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0765468516638066E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.7160656470075537E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.0572947485914028E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.7145554954729505E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.6277526255522616E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 5.0000000000000000 + SCF error (MAXDQ) = 3.7477632108817716E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0354441182822711E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4586344071764188E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9915613602705662E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6133350211333664E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3070178273011379E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 5.0000000000000000 + SCF error (MAXDQ) = 1.0590306409596906E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.5802920324340448E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.9527716917150428E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.6343485432819307E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.5655257352450462E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.7013170306465781E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0000446571420980E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4318880242901741E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9716339672015692E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5980661238756966E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2960299500264227E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0509260128799269E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.5209617139980764E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.8968164512739349E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.6017412930486898E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.5383696800627149E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6861624863604447E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9920510513647969E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4277246879478298E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9714230248268905E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6037171590710386E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2961853812498703E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0582645870726992E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.4909856923331972E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1221.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 11.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 1246.0000000000000 + Time for GETMDF = 1246.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.609950749620715 2.3453789870091533 17.861441879155276 5.5560359970604951 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8163321427609969 LUMO= -3.9649316739067570 + EGAP= 1.8514004688542398 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 14 + KON = 0 ... + Time get H 11.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.7526362801672040E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.9767182338175129E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6687462576698859E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2567261495776147E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3917972545074431E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.6116279022796505E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.3498059585010971E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.4636238048368906E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5576726717113640E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 5.0000000000000000 + SCF error (MAXDQ) = 1.8986151009092733E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4170302955052172E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0634610614324025E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.0258254788634353E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.0909234998240969E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.6481028350586762E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5662889261600661E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7506282271883009E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1322022606296009E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6607195903683980E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2993120048987450E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0208198917394107E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.0513341306209796E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.3728366497262101E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.0606776766937145E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.0305495709880290E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.2186531707667498E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5764414138818026E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0667717044453582E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6610758182267205E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3372679333878423E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0781902061163251E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.7045154828491178E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.0355537340471841E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.6924076119457823E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.6098213335454830E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.7577613265504795E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0750689650194118E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5150615712288271E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 2.0561040414701637E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6802492475154196E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3726492542609492E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1210475336920211E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.1534617885358216E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.4723847443003422E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.0990056782728175E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.9773261401320212E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.0614447693876343E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3137564470209213E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7034818605997657E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2054409742899850E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7990450018601223E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4674644388534830E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1969506941156283E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 5.0000000000000000 + SCF error (MAXDQ) = 9.7627189665772107E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.9626032434276794E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.4942892175068323E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.2966561137068879E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.3198373766983877E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5231518813461093E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8733909696043725E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3480003497056146E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9201074064056911E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5701566713488546E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2839536100983651E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0498962810245871E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.5849749531519137E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.0196037871284034E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.7396509767215775E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.6929737873568911E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.8370795429898408E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.1371161224313937E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5648583257265045E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0969659342284785E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7144197173024622E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4015466565098222E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1457768067657526E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.3664520584013644E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.6573414276026597E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.2599925243489452E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.1164517067547877E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.1825987118215835E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.4188873954121846E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7944424552117653E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2846058378434009E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8671508783540958E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5259016272750614E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2473688748571021E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0197065414274675E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.3317797106019498E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.8121064344950355E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.5707660706616480E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.5488057764941914E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.7182479317721118E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0366820169547282E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4843460622037128E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0297097336197112E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6564527527407336E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3533618670180658E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1097789354153065E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.0327745283502736E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1224.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 11.000000000000000 + Time getdeltaq 5.0000000000000000 + Time for GETMDF 1251.0000000000000 + Time for GETMDF = 1251.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.686771590638671 2.3782242186242653 17.836230433088293 5.5539495829127059 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8110050148531647 LUMO= -3.9602201035765905 + EGAP= 1.8507849112765742 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 15 + KON = 0 ... + Time get H 11.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2734690781073255E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.8820079613111105E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.9075432715786071E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.0786100816153628E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9494916898641357E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2487815414905512E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.1103345149391437E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.3525762971062818E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.5970220595671343E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6807133716222342E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0460855021220414E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5702035178832841E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2113700147453610E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.3927950384320447E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.3181389851240120E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.7275795451561251E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.5016695222166447E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5519751366952512E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8126782173898413E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2345257697398146E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7804558731238096E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4224235972193355E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1390883491668724E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.1412140434954381E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.3496151227203654E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.9189536018022793E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.7737456844165749E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.8550561003436457E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.1166677958438527E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5221893267257656E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0428583229481490E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6558640651975765E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3430595088292918E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0899673289488376E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.8500858852480491E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.1890173725108752E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.8419187798364192E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.7488070531453985E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8613437580714560E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1405207312484862E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5548216153747916E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0787563026480882E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6916892786600357E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3769017670473005E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1208388805972191E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.1250432210365773E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.4297244245791205E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.0499483978126989E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.9268334523233648E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.0125251121736483E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.2681222728037085E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6619940363126204E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1684130824262127E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7664479434742475E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4390706293276878E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1724234139087741E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.5522748599918827E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.7830231148823259E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.3417215923067261E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.1675469459055989E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.2109262743394993E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.4315131847151292E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7964727200568973E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2790347387058318E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8573966809043441E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5138225117894422E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2338325916516624E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0056740995523228E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.1971851528805928E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.6817740229652145E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.4466198218250383E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.4400227938723447E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6194591768179407E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9506808107981897E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.4054824798724894E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9611112733741720E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5989376489500273E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3036161039536864E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0628775637400167E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.6663010101517557E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.0660921558385326E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.7623461557909650E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.6981307733062749E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8315572936653552E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1244784537420855E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5479618415147343E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0775492437508092E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6945223002551302E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3818834965206861E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1271539257506902E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.1882057517977955E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.4977801745035322E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.1121108174688743E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.9840132021472527E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.0749625895841746E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3170133306725802E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7113866707395573E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2044588376957108E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7975620991705910E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4660495040175192E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1954881529163686E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.7144514654701197E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1255.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 11.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 1281.0000000000000 + Time for GETMDF = 1281.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.767537235066232 2.4129297210731311 17.809782649035924 5.5517154278530780 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8053912593467443 LUMO= -3.9552560366809097 + EGAP= 1.8501352226658345 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 16 + KON = 0 ... + Time get H 10.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5333805648860777E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.6241752464352182E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.0970372584363552E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.9066106711702631E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5372342830056738E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6739946099912917E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1241995219881673E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.6965694793873496E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.3764649065235481E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.8324642069631487E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.7856423413274989E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1130768888599771E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6427182030409604E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2827536661175198E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0058505624899183E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.9178061904716657E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.2549778739096062E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.9575222736408797E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.9408762926407270E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.1411324045160782E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5097326694534239E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0095850516876901E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6122079693148272E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2956208536585301E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0427780202104664E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.4039988783590758E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.7809611663527392E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.4770419258831637E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4278781693440905E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.5825447012305389E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9006226878180996E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3499412888927651E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9048293363743696E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5447552905722972E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2532647389873475E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0171468379782667E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.2577788740323399E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.7060248387651455E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.4472228894208996E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 5.0000000000000000 + SCF error (MAXDQ) = 4.4256888431792873E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5964308531255540E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.9230647446976121E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3761459622129166E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9318300747972472E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5707965195232987E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2773827962053730E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0388862936583365E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.4500054287062198E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.8736079161801911E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.5917604657729214E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.5493140476970950E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.7014766696152890E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0118531890721556E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4508753804219907E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9945060159010097E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6232128752236008E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3211157168235843E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0753001600249945E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.7527045611324183E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.1248862365536070E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.8001065061930035E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.7218765564238652E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8442887762002442E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.1299586256139378E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5484787613549997E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0751226292858860E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6897659937953335E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3760379502514297E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1206039429723091E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.1263308021893863E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.4329153942898074E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.0539151469640728E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.9310311389660910E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.0165692993809898E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.2719005282899616E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6653435014623028E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1713597586625610E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7689738562864932E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4412404603092455E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1742762318078803E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.5671137678721152E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.7952977406425816E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.3529514982008095E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.1764370567752849E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.2176484527089997E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.4384162184153411E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8014479624971500E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2832735702138507E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8615331498494925E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5171863765317539E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2363332579923281E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0078049506034858E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.2134299361769081E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.6924243924404436E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.4606319466188324E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4467762805311395E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6266545322405364E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.9558577807620168E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4146240562572530E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9767520953450912E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6070478281449141E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3108403251749223E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0668133043623129E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.7041485130612273E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1278.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 12.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 1304.0000000000000 + Time for GETMDF = 1304.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.852214018356442 2.4495035839482422 17.782117099998853 5.5493287827011564 + Writing trajectory into trajectory.xyz ... + HOMO= -5.7994910867822735 LUMO= -3.9500394540839707 + EGAP= 1.8494516326983028 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 17 + KON = 0 ... + Time get H 10.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6526505443531292E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0472521076578811E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.7115334838678820E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.3594199407641643E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8761631258169551E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9312222529166423E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3217631317439249E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.2292470317145714E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.5753580630834030E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.7765519258446965E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5330535267874552E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6558701705470256E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0246349438535205E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5617370546117115E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2163993233871295E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.5483987999855913E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.5416252574678211E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.9853803468845612E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.7679777638309773E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.8090184197869803E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0495174303757366E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.4454469682355651E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9634414512248455E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5778869386640082E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2689087828254841E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0209514381021023E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.2175570241815876E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.6160797973502383E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.3493642238056083E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.3290042103238946E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.5054153431079982E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8400399887384964E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3020502081250171E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8667489288803907E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5143155626118343E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2288180049058184E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.9743187609302453E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.0982160055587116E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.5764833434567294E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.3417773437924865E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.3396671167705847E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5261251885021494E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8655165618118872E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3289819395255762E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8931380740827564E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5390299101802896E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2512862490599019E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0174377584881711E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.2736648088221898E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.7285951144135936E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.4724955900198324E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4512193597689986E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6207925435682853E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9454944150408835E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3963019013528708E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9496319003664553E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5863192981413476E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2907880209134248E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0503761416202906E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.5478956135531803E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.9566300497925226E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.6619061661322689E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.6084004390323230E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.7511227457542873E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.0534839101648004E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4857230718211554E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0236395892325731E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6475396602544379E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3414056532212726E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0922125426304774E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.8936136233286334E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.2422268182492644E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.8977367434209782E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.8031245647450760E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.9117298289426117E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.1860070137668117E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5950697146726043E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1137747108213034E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7218615422365247E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4027012884554324E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 1.1427092605487132E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.3096752529220339E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.5851880332322708E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.1809668494561265E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.0356940839435538E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.1031178454886685E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.3440028524012178E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7256086276850056E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2205570715527756E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8097634502112214E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4756418309502806E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2023715356690445E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.7961638800825313E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.9865003499435261E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.5124572401487058E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.3137494404609242E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.3223202794706594E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5279557053513599E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8745894553594553E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3435697826812429E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9083623570281816E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5561996136170819E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2803091919977305E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0386136395368339E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.4277029799295633E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1279.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 10.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 1303.0000000000000 + Time for GETMDF = 1303.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.940765794365934 2.4879538048801799 17.753253468006957 5.5467847179593992 + Writing trajectory into trajectory.xyz ... + HOMO= -5.7933047762763641 LUMO= -3.9445703887990522 + EGAP= 1.8487343874773119 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 18 + KON = 0 ... + Time get H 11.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6220076416131990E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0359992809599206E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.7017460645424354E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4002593676741864E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.9384517457204939E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 5.0000000000000000 + SCF error (MAXDQ) = 1.9991506103538281E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3872231323923678E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.8216879489854136E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.0922085952918046E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.2170845908428021E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.9027646915790193E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9628567317208088E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2776357820575299E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7691329286928514E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3857547699180905E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0927433725149704E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.6622368644428960E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.8946130323821464E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.5048755110975733E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4057483945314502E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.5324425015303973E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8360912648794923E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2793299610857076E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8332596424031067E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4753191383887199E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1877628629530790E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 4.0000000000000000 + SCF error (MAXDQ) = 9.5655047829268369E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.7052232005936361E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.2077713143260382E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.0019601733897190E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.0307404058914642E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.2483245204772970E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6179222623046172E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1099478701991359E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7005946730819232E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3706974975047359E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1048226791210425E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.9053862950549956E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.1783004695902264E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.7908037509601940E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.7046542162032523E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8228174725762898E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1067077121971209E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5250674595689304E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0525646216018600E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6686607828830802E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3566986101221090E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1031633806446450E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.9708806605415248E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.2956984564775951E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.9338076674464446E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8265103136380105E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.9261309203730832E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.1939427214133786E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5984774554288492E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1141694173110182E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7202394952953171E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3997966341605661E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1391168452945521E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.2703859033704816E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.5449000380700681E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.1409314300320261E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.9985130479157647E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.0688591385062978E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3122905529481272E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6965569777104292E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1953990847478622E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7874924873595432E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4554435434632751E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 4.0000000000000000 + SCF error (MAXDQ) = 1.1851494230441517E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.6510677227712449E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.8595963071137476E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.4010063915986848E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.2133475314519728E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.2463033089745750E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.4588032438165328E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8174818034187865E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2953128286928859E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8698798065486244E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5233969641315070E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2412049166243833E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0113676562895080E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.2405526846685007E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.7158167915692957E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.4722226749959191E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.4610648508580653E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6349367960042400E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 2.9624747099887827E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.4141355581264179E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9682588892067088E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6041945549716274E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3078871319294194E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0667133842900967E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.6958218403765386E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.0858874323675991E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.7848170698093782E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.7059023344786510E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8409275759931916E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.1292746172084662E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5588420271560608E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0818902157770935E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6979750938617144E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3901102491331585E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1295409052536343E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.2292840037089263E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1289.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 13.000000000000000 + Time getdeltaq 3.0000000000000000 + Time for GETMDF 1316.0000000000000 + Time for GETMDF = 1316.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.033153837121802 2.5282882188005411 17.723212561532240 5.5440781335168730 + Writing trajectory into trajectory.xyz ... + HOMO= -5.7868326836069377 LUMO= -3.9388489335163421 + EGAP= 1.8479837500905956 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 19 + KON = 0 ... + Time get H 10.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4452306164462136E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.3028051595749339E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.0722843244838121E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.0277989734323061E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7200052979032829E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8726573259049140E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 4.0000000000000000 + SCF error (MAXDQ) = 1.3153445381703932E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.4249150174108287E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.8833316176908355E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.1162013369743242E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8625610177267511E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.9555541567827248E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2871237282817702E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7862342465302383E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4053833079064049E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1122028101140380E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.8419374772330528E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.0539715707029771E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.6426691488198344E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.5229304526994696E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6309725763628009E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9182845435071769E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3475100939363003E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8895866805257455E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5217163635616870E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2258977509338465E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.8784377395855216E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.9617032071599425E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.4177890204408783E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.1738105864007622E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.1712819325301354E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.3632105156389258E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7118024037431354E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1866400485848203E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7632298399128388E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4218409196686821E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1465745997085719E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.2461755052397621E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.4564156826717465E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.0132069679141864E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8494259252684913E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.9109552818494819E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1541618183972275E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5438647921482982E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0516977228268729E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6547878534112215E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3392848963178494E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0891866719653365E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.8587085556035561E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.2056839495182601E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.8615852061016938E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.7685756010551472E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.8796691081977031E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 5.0000000000000000 + SCF error (MAXDQ) = 3.1566910307923024E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5686212490327875E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0902470865280520E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7010787889404355E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3844571045140697E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1268392552388207E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.1721759076790477E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.4663762950066825E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.0781883970406625E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.9484035757885181E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.0288561375945164E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.2803735283692959E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6711083345176689E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1751325185448422E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7713506217376107E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4426124739230772E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1749403672212111E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.5700058988512637E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.7953066224267786E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.3500205094157991E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.1729842631687006E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.2143255551962966E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.4336200549489604E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7976876371127446E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2795987320023414E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8575452287450389E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5137302522560958E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2335665822149622E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0053990973091231E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.1944118157650792E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.6800565079461194E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.4443782815383202E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.4377279628804445E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6178282591947664E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9505620169345548E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.4045987423448878E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9610646440071378E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5984213952435766E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3039125335012614E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0624945367965211E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.6690654654830723E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.0711214661400845E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.7618354531996374E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.7054582452688010E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8368197508020785E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1332714200971168E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5520696667058473E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0842216841288064E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6948664693927640E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3872236692691331E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1330936189324348E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.2359453418566773E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1295.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 11.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 1320.0000000000000 + Time for GETMDF = 1320.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.129336740080504 2.5705144232148416 17.692016332465844 5.5412037691306244 + Writing trajectory into trajectory.xyz ... + HOMO= -5.7800752497006238 LUMO= -3.9328752484988860 + EGAP= 1.8472000012017378 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 20 + KON = 0 ... + Time get H 10.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1387614565108395E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.3988203278099185E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8812195788485724E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.2763204154802050E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2408954968884398E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5633437176996168E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1126974720780947E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.0749151223957760E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.9673200422705186E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4824535678578137E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.4153236394840469E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.6337566802991930E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0513186982418219E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6105593461035461E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2725935514845688E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0105835647000738E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.0562923287619270E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.4415141086238137E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.1620616199121727E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.1438321286557667E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.3307434443852202E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6797854630888907E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.1576067794404352E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7381118831982789E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4007352641343118E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1291776556676680E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.1046423134066856E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.3423170234843127E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.9218143697581382E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.7765524289200556E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8530333297259745E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.1082255298464645E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5074883713838148E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.0229194128695838E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6320338933617506E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3167071912789652E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0623258830388949E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.5710559005747200E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.9154220816436407E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.5797001974333682E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.5020565808684410E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6326137564657301E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9311359250883129E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3651651925860051E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9085174307598152E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5400693231804041E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2427800322178939E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0029018282509128E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.0934395185749963E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.5315854724801170E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.2712704423640844E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.2542541489609675E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.4601156273517120E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8159811926720124E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.2919243503061182E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8655272326917327E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5185640189763205E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2362139090171809E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0064296618317314E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.1941093910131713E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.6718813807042920E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.4327867760051163E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 4.0000000000000000 + SCF error (MAXDQ) = 4.4240952012941648E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6029206285093096E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.9343439900131330E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3899804357796484E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9467173428822093E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5857674062758065E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2918230929415131E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 5.0000000000000000 + SCF error (MAXDQ) = 1.0524278115653374E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.5744289446409994E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.9862970963896487E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.6925808511465448E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.6387971242012327E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.7802383445750820E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0807989492842580E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5108781720462048E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0465473760111763E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6681378500749133E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.3598089321220641E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1085510287500711E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.0375817940469005E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.3680062051550976E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.0075056040886921E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.8983594957974219E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.9939607177075231E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.2569946739613442E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.6561863819551945E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1664114946418067E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7664980589415791E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4414691662523182E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1755041384731157E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.5889962636874770E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.8207440523669902E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.3860028376439004E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.2050586063501214E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.2466030691912238E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.4657832159723512E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.8368418725222000E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3094859358252506E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8796075806903900E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5413226250871048E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2572165530855273E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0201839373280563E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.2966966630237948E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1288.0000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 11.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 1313.0000000000000 + Time for GETMDF = 1313.0000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.229270313268373 2.6146396994579257 17.659687892461083 5.5381562157147517 + Writing trajectory into trajectory.xyz ... + HOMO= -5.7730330095148288 LUMO= -3.9266495698409383 + EGAP= 1.8463834396738905 diff --git a/examples/QM/LATTE/log.8Sep22.aimd.latte.plugin b/examples/QM/LATTE/log.8Sep22.aimd.latte.plugin new file mode 100644 index 0000000000..5d2f590449 --- /dev/null +++ b/examples/QM/LATTE/log.8Sep22.aimd.latte.plugin @@ -0,0 +1,12604 @@ + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 1 + KON = 0 ... + Time get H 21.000000000000000 + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1179006122534787E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2447467007814534E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0816438347235344E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3541892482555884E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9509785697172717E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0217877225321459E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 4.1283384995294270E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8857903898993342E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0564428112801458E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4925999542780843E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1018006857121954E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2562356612081444E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2673819033465250E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8097138121816485E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7242763888167829E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9047346227661919E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2786206882452475E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7955823320647823E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4199482018417697E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1259699044030569E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9473541806661672E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1213525421054413E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6749876171657831E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5266252177711408E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6132141087996672E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8856776106422899E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3055792151005505E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8426685193251302E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4730467321477647E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1777771564691619E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 9.4182061727288158E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5321245240900225E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0242121402431792E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8184609591217509E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8542122204887619E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0830280817184530E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4662119013640904E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9728393274576206E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5781907292122810E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2625025691548331E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0099708624977666E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0795737655847688E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4635387486688956E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1707575776660519E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1365630032430545E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3092266038536877E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6473669700877167E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1178875764249483E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6943083824827454E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3554480871036390E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0843613340583147E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6749301075883523E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9399905822109531E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5520219532922965E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4416550437631486E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5533602726900426E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8427258325081084E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2876731620158353E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8449095584571751E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4879797394229399E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2002083771278649E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.6816576977687419E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8105422129937097E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3016569740170780E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0846737931209418E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1030223663085508E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3112024233616921E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6724211732442882E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1570967234652016E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7412216113399381E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4056844577226002E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1348233464048008E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1638918675585046E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3998918104223321E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9749205583159437E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8257398077566904E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8987146844249310E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1509794773398880E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5465074493524753E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0575208203865714E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6626144905274032E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3443024471371245E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0871969990944308E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7865270614884139E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1010974878049637E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7389648588923592E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6419534882602420E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7562175592142921E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0372371284670407E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4591439995447217E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9827472996780671E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6064927166326015E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3059553438665716E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0523804050421859E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5276230521458274E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 111.00000000000000 + Doing XBO ... + RESIDUE= 3.8005815116873233E-004 + Getting forces ... + Time for GETMDF-GETFORCE 28.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 160.00000000000000 + Time for GETMDF = 160.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.005048920306102 2.0935268126760067 18.062222038862252 5.5709977791022096 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8578873450050475 LUMO= -4.0018256631440954 + EGAP= 1.8560616818609521 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 2 + KON = 0 ... + Time get H 22.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2354266265797200E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3405462810540687E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1593385865170678E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4169822202652060E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4572542919246771E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4292955084366277E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4559609230998554E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1489679231122558E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2677255553027464E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6621470221589441E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2378126028145253E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3470694668473797E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1420826205814691E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5110026863980366E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2864668555742114E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3553730673041571E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6398126919069398E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0850622499013483E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6519403979620151E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3118814429891046E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0437127472950891E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.3151132903580560E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6315202884581481E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2930499754300087E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2272985543156949E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3776910515204150E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6997799731365291E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1584966094501112E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7260801552509974E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3804986547238940E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1042323504462104E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8332865599838328E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 7.0666313689571325E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6535855996742157E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5232618228752131E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6190273378089444E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8956188358186807E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3168514662330608E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8537901946835689E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4832944450482444E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1868548233096021E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4966544628150018E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5988152437034273E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0802738843790394E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8652144757355131E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8929816037480691E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1150418688952186E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4925664199315634E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9944845552899437E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5959376709062667E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2770324131494704E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0218557111585369E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1766842185970745E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5428460427341406E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2354922619457511E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1893655211566738E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3522802311836131E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6824724663754296E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1464927613124019E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7176182698364073E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3744312354901922E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0998120192340366E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8007934273548472E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0424044373851302E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6354143573855708E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5094483702712296E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6085534560470478E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9045665872473592E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3448964991956700E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8932266865334668E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5286127919011960E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2342682431665253E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.9666053188229853E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0485174080990873E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4998117998982252E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2506776704319691E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2399528332737191E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4244385105353103E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7668534130498301E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2354118556222602E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8055001937966608E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4592549391068133E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1793566123685650E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5305985325921938E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7040596124788863E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2210236961846022E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0289772346445716E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0616399132886727E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2857050413781508E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6596502777920250E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1501689317915407E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7308376953906190E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4063195052926858E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1362022434013852E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1693319603791679E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 111.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 28.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 161.00000000000000 + Time for GETMDF = 161.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.032690592773982 2.1046338692736910 18.052915274706507 5.5703897640696782 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8560004927566895 LUMO= -4.0001322257540428 + EGAP= 1.8558682670026467 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 3 + KON = 0 ... + Time get H 22.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0101272192330146E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4685324517925746E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1985585638035783E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7679393803179408E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8567781548657347E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2690948087989984E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8443040460295386E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2842267395946116E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5490749567389521E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3502136362728585E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5055701399567809E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8990421547360192E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4556326212944448E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1261646950599946E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7784275739632989E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8838942954618787E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4237691996306125E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2891040054504614E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4014882348776254E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7034791358904187E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1523147536228748E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7157125040467847E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3690087716344834E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0931733372077090E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7340393566393004E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9811245755335705E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5818071258428859E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4640536902562644E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5707823269337524E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8566515408723347E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2855798200716038E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8288146368394820E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4634194396290212E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1710825831290350E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3717587446029427E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5000822641335674E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0023270953557528E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8037459721150810E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8445515437857125E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0769152137288813E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4625709715841992E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9709009069224237E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5774047579242279E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2624773826352964E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0104292225143752E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0870456109494171E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4725489190564645E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1803889400403591E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1462057343011338E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3184917258566315E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6560239119177709E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1258119042855128E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7014486264343986E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3618042693508414E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0899625424443116E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7238873902606429E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9824901416382090E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5887185990144417E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4731631732020105E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5803104925236084E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8656710338026414E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2936939014783775E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8358783382410593E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4694474526066870E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1761660534403973E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4142293960430834E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5352324380162372E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0314442329456597E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8277581932154590E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8642200550498274E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0930435990228489E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4971325007783207E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0164547809287114E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6283152604046336E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3149870081718973E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0620626600399419E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5778273373193770E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9287575676924007E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5972448897989580E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5214831878581663E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6522784796488850E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9510616172956361E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3838375717843974E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9266033213227729E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5569878719645658E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2580825270447349E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 1.0168310637936884E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2183149174852588E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6394667541658237E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3695936585995696E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3461900745001003E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5116354268893701E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8351765379852623E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2929436127583358E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8532952950067738E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5030199307375369E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2111422975635833E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7744035087998782E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 107.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 22.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 151.00000000000000 + Time for GETMDF = 151.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.064518404473738 2.1175174146051221 18.042229576574641 5.5696743037874175 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8538274394796037 LUMO= -3.9981883568235874 + EGAP= 1.8556390826560163 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 4 + KON = 0 ... + Time get H 15.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 1.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4205850064413328E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1311928160184852E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9522408197791865E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9428529829172998E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6586674600170834E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8270936755555578E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2803393166451738E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1464709270550060E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6547561242424891E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9237470867069533E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6975529295601994E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8124484311309317E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 2.1622590544367881E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6770542346056239E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3099688839779411E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0290018460912265E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1187193573528660E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4276057006873444E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1022495743513474E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0584271249644033E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2331752457759322E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5787858653147921E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0586960165491774E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6446197725450418E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3145074711173876E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0510662877161181E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4066917389602480E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7253777156217609E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3812236093797594E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3062603833909918E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4463623168612401E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7583719566237619E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2078438264294675E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7672654502032259E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4146495117550728E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1324169502113790E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.0650859707608333E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2567770703635404E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8092575794255197E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6505196671375870E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7229368454738676E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9803867951372354E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3859539366455351E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9100892689749571E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5291399901862235E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2241726876638381E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8003131832058443E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8458306740358807E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2811583712019115E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0285432262597851E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0257448485903069E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2229406254913329E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5802394221230429E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0657101584831139E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6537912816971811E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3240182950013946E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0600070821098484E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4864497651437887E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7943068948750351E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4395832282949641E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3550114625645620E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4866889375706478E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7915214584339765E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2349617712080772E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7893846404604119E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4326386743590547E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1470187022410983E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1834984061733849E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3528605426531612E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8870130992261238E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7134274261395603E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7737946101401576E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0216629198775991E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4193047565290726E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9430212994109297E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5693091270918558E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2674128413436847E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0237422021219800E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2698292658278660E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6810112997472970E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3967941227028859E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3602788046825935E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5235592221738443E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8469782087370277E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3006041516282494E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8598900197730472E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5025758415276869E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2151724071429726E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8202557197168971E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9338757785762937E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4155347700989296E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1888493501905941E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1985304122249545E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3988367675874542E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7440272276635369E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2177815139912127E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7906787164179150E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4507284262776921E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1702860902573775E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5368157815300947E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 80.000000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 19.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 115.00000000000000 + Time for GETMDF = 115.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.100522140146253 2.1321825101923064 18.030171510908211 5.5688493352269139 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8513680577887568 LUMO= -3.9959938633429508 + EGAP= 1.8553741944458060 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 5 + KON = 0 ... + Time get H 15.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7201774728291541E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1101899992363107E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2703223110561765E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8406611876397054E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2820673766214004E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2684494787374998E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5987696272783403E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1484845127147647E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.3995327286423560E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2438808122222689E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7082868433423464E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5939286842912033E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7713223346026439E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1547756222095593E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6865596832604801E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3270371827589500E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0484548120470727E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.3100026911475666E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6026695836551852E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2560035373794278E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1900168479269695E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3438791184225991E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6708253866525311E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1345831122454584E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7068160400368626E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3652617055992522E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0923514510707832E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7417271239509375E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9967871603182630E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6008018973763285E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4837308681433541E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5896934407197989E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8740660038550914E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3011899352720633E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8425558725443381E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4753615129592390E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1813638782776081E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4596439259575504E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5747898931055602E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0655508127283042E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8570563659922072E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8893663711903059E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1144906786906290E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4940060749933934E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9971474141122769E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5992810054044071E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2806824312150411E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0255576565754154E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2125991118786601E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5766271095668571E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2665688476949413E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2174925773963423E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3774042895728940E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7046664685670407E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1659401827633928E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7345285874270644E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3890539385386091E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1123944654300999E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9084097876224178E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1341785812251146E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7133546782495159E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5755170763328579E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6642944234444030E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9345772478706067E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3501904866662926E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8821799674384465E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5073799985998448E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2072183253053481E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.6684060757468160E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7432504852481543E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2015370616563814E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9667336909919868E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9779135541095911E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1858737870038567E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5516544432946375E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0436474734708554E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6367773802983265E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3109224816787446E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0550793572150496E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5238371916318556E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8865246838356597E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5630722251009956E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4956038891541539E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6332048480858248E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9357849484767939E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3728907727615933E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9178991728097117E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5502266137445986E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2529866033617054E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0126122163001128E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1898932080548548E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6204819404447335E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3541615585572799E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3288705953159479E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4996450182234184E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8318458689113868E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2879476091475226E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8529622280993863E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5036860645523120E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2135847882177586E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7799546239230040E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 81.000000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 19.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 115.00000000000000 + Time for GETMDF = 115.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.140689981285114 2.1486346827288996 18.016748565196199 5.5679125467245383 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8486222229616214 LUMO= -3.9935485430286315 + EGAP= 1.8550736799329899 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 6 + KON = 0 ... + Time get H 15.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8824744042301944E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2205422699403057E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0347495153409998E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3804050979397999E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6704052233582640E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5528729214123747E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8104964446925553E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3083702062053337E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.6218192322439222E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1879117334083809E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4435385226847544E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1704373993467492E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2257732329354916E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5145053464248335E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9722314394421403E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5544613259810269E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2298518985409679E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7589456344193692E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7613066297832489E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.1832648429627213E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9325683758150163E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9387919029465479E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1476198355973040E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5168104502704125E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0132917057491539E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6110336032104655E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2894639597860191E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0322719518951473E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2649354362640537E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6180533133675112E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2997488038108997E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2443004928394146E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3991981949199612E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7224610774645441E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1805106538153041E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7464795423194346E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3988644689266749E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1204519061447371E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9746023856918100E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1885434760332600E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7579745926794601E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6121280883326676E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6943284498214268E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9591842887199959E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3703405727104609E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8986795868869422E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5208792736309817E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2182599928856064E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7585969749403034E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8169423600726873E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2616497320533426E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0158299735869605E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0179004789919759E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2185319298605464E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5782136203744699E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0652970444956509E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6544298153675641E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3253085295872324E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0616666878959791E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5047497933032901E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8130001640298588E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4577991015491989E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3721959386289200E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5025424782730852E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8058901868632802E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2478188199670512E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8007648705520296E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4426246863763481E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1557204082635053E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2588381406244480E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4175154907152319E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9424021259246729E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7608805786580888E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8142755620640401E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0557223418270496E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4481550120469819E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9613000112883583E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5714873846661703E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2590750664287498E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0086353974259055E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0820017345217821E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4757532669545981E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2034709874249074E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2045145143276841E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3979707936282466E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7466029450806673E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2199908578102168E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7947532349182893E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4506396084357220E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1724066162344116E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4716456899845980E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6552097993953794E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.1951554997108360E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0069948187569935E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0549785751409217E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2820413053968878E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 2.6489921367556235E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1408430583846894E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7345014313718821E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4017675908917226E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1283196599265466E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1737728524776685E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 81.000000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 19.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 115.00000000000000 + Time for GETMDF = 115.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.185008458301187 2.1668798968981102 18.001969159635813 5.5668613809083443 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8455898162715929 LUMO= -3.9908521874271989 + EGAP= 1.8547376288443940 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 7 + KON = 0 ... + Time get H 14.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8939869375197871E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2348265129210834E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1796093418031735E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5147970583337980E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7891682211974587E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6547652568864599E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8962536690965148E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3796179705063416E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0208445622330586E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6678458410861516E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8343887245504433E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4876803315063718E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4826428578638158E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7221163107382651E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1398051344090341E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6895834577823621E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3387249255147893E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0635678166703855E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4670165469535874E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7511254836061241E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3893901860613269E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3062148503247855E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4430935748730462E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7543953978304003E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2043110139424726E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7646021533757050E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4129166143739269E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1315096641872913E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.0626272639671157E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2592315196740032E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8151080306600988E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6585204960258864E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7321208450347143E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9900377669367373E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3955643566608842E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9193179097154456E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5377729667420681E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2320902724738403E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8718138108466746E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9096061411654262E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3374684855510566E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0778455484845608E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0686062074968277E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2599748522876837E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6120719032185491E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0929473243391783E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6770024369172631E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3437281798367451E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0766917579729807E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6272765376094185E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9128704316412382E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5391814468563894E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4384895758753373E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5565359102207594E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8498496895679182E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2835967117273981E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8298659920645832E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4662975500456810E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1749725414844647E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4153298491050919E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5447881275891859E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0459073303320565E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8448260958622313E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8823777526175718E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1111551113127689E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4931539055472740E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9979142784620763E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6010641701313943E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2830501106009251E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0282243945169967E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2401374612572909E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6035266144126581E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2920290372071577E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2410697176364920E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 3.3988811765084392E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7239543953783141E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1830670604572333E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7496226689672767E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4022250027778682E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1236944708059582E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.0061069712987774E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2183148347448878E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7859939062154808E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 4.6365800088210563E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7167824373796066E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9788616018322500E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3876012278378766E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9181212174146367E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5507817252569112E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2534195903413092E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0125900118396203E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1905593418696299E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6238126095186090E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3547166700695925E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3337555766242986E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5016434196677437E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8309576904916867E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2932766796657233E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8535173396116988E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5006884623858241E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2186918141310343E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8543395665728895E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 133.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 29.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 176.00000000000000 + Time for GETMDF = 176.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.233462397626681 2.1869245251667304 17.985842659813542 5.5656930380440146 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8422707287066258 LUMO= -3.9879045853794040 + EGAP= 1.8543661433272218 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 8 + KON = 0 ... + Time get H 21.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 1.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7538191296780914E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1517290873994668E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6908405806839220E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2304625537944460E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6263749074008089E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5637603441257539E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8472664530098104E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3549058906421330E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0098909173874571E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6340257908880105E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8402760762499284E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5126394746275444E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5151206122230327E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7558781598369109E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1716919774483756E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7181815887967744E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3635832091085653E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0847416984405278E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6449153380074861E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8991703319420949E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5117550745054089E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4068571882105445E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5255712605319900E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8218063525820014E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2592974316504311E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8093862761414670E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4493493905254340E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1611221494289836E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3031503753948641E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4544862096459497E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9735448156850168E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7870360599944206E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8363351795300815E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0745250134689428E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4640441385059830E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9748127717544861E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5827376165233886E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2685174148874268E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0166880095585640E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1485850400575544E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5309983576788966E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2345524004238086E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 4.1954831053736541E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3626895801219803E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6952178022732198E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1602462552117174E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7314698430581643E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3878065008299245E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1123597776219185E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9158760596674824E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1463646111880053E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7280773013701491E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5912943003045825E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6801364844407658E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9498199216604348E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3644470159567277E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8952510227876473E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5191709445971924E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2177236996535612E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7610155513905283E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8242570200615091E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2718379378878808E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0274722163123897E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0300225379041876E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2304912078728876E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5896007560533008E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0758832430800567E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6640679945112424E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3339660487332594E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0693577134901489E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5725759824129000E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8720407142564000E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5091398110107548E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4164871759733160E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5405611775729540E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8383806416343305E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2754309547678986E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8242318766681365E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4625256561373590E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1724976545224308E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3993257621605153E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5357275974852200E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0419669267730569E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8437920341370955E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8842262739535727E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1137759037846990E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4967583556190220E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0020873847670373E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6043610884253212E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2871037569084365E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0328626842692756E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2773787823953171E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6298078138515848E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3232973584727006E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2906789232688425E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4712233087930144E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8074209623696333E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2762902673889585E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8338663920758336E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4847012508312218E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2009282457370318E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7211128036178707E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 120.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 28.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 170.00000000000000 + Time for GETMDF = 170.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.286034863894670 2.2087753139930353 17.968379390330966 5.5644044798292827 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8386648650799913 LUMO= -3.9847055268491474 + EGAP= 1.8539593382308439 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 9 + KON = 0 ... + Time get H 21.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4741268363969606E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7833792210610948E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6091395307876777E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5502478017422909E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1944090647053613E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2861843014021499E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6664151039131880E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2352061928491143E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2928165855843403E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0810968413548281E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4537861556847034E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2374217326690555E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3156498551911717E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6089489572456159E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0618999523280834E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6351190091468126E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3000861627188165E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0357848881770160E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2648394754913923E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6024736231851122E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2791441849331378E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2238761513546663E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3812576439640196E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7077630366800776E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1690391606599135E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7378710955640031E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3926368015892976E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1161197842612935E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 8.9458835474953702E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1707624105243895E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7481717941065824E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6079842581647767E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6940690584241764E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9614800216570814E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3742156307626772E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9034323741617953E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5260174397457860E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2234478314887554E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8087737709917633E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8640607537039386E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3049493781441868E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0549719454728859E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0528279487972441E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2493749024808949E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6052156476552568E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0887656337897909E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6747035691544454E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3427291478684822E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0765671487611428E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6316979341916067E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9207585440267394E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5489854933199467E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4491379913580431E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5673096032695639E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8602776147579334E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2933924093138103E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8388705447236475E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4744384824183498E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1822364864855217E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4795171712291904E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6009920579878099E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0947713542702786E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8870483215779359E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9186864864149129E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1422282553705827E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5196269515248559E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0204080630747967E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6201116004310734E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2991292486219663E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0417651186145349E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.3536733086475579E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6988481428609248E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3718740566921497E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3078096645388086E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4545744043157356E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7702129479223458E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2215340678144457E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7815393604792007E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4287349081598677E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1457435000750138E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1881613428768105E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3694161883963716E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9104499072759609E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7397197278087333E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8003600266733883E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0483171542527998E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4445334645406547E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9613644042237866E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5735857061827119E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2606138355408802E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0109912906841600E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1177287114542196E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5130123516610183E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2193804833677859E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1902037395402658E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3502089991088724E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6960655929997301E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1571633368466792E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7303936061807690E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3944401189291966E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1204370764517080E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9839247152667667E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 121.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 28.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 170.00000000000000 + Time for GETMDF = 170.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.342707097538767 2.2324393466062808 17.949590649200296 5.5629924336733385 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8347721485502806 LUMO= -3.9812548071252101 + EGAP= 1.8535173414250705 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 10 + KON = 0 ... + Time get H 22.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0790271097165238E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2950453553326522E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0263012033358034E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5311780064590792E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5289273241348997E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8445121560959343E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3680027722346999E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0297237432597139E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8501603059732972E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0487062280212278E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7015116120574518E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6801381741513595E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8967545554481333E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2901172432643335E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8166812873565696E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4448988313797706E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1515122609795370E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1910613253309847E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3446190348880336E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8743116249759808E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7014871378037171E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7647217734804173E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0157535469310659E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4164801556869620E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9367080037246964E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5524417000145618E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2445695376950283E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.9784385645396156E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0008421114996509E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4155091148432319E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1445022837270926E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1254214346864160E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3082853181376493E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6530475754071858E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1276143631343558E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7062606623152732E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3683637811734428E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0973896467092459E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8008131537975487E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0580884470317073E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6604836196072483E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5396460923718962E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6407628445367379E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9198776840821949E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3417406613823744E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8780833088705151E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5062351921280026E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2080159805805124E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.6884543721031946E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7703106171611580E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2319541749289442E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9981837335622004E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0086894470547918E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2151020734616509E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5786308865960450E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0681693246871191E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6587663465017499E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3304146673220885E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0670657024647312E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5584925813009249E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8644465667233590E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5057627346144500E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4160273215965162E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5419966959437943E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8409810060026075E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2787107756272462E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8277455104964702E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4660377356534582E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1759120344123630E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4320840027251052E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5655082198977652E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0685279024141892E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8677128994256691E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9045300326279175E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1319435933596651E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5122792735032817E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0152213231483529E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6165735416961979E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2967182883016903E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0401945971239002E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.3442364129382440E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6942229537403364E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3695492496785846E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3070436106518173E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4548586214100396E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7725599593964034E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2229773577464584E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7834622667578515E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4321210883849744E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1479706074624119E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2130747475493990E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3865358274360915E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9310334421525113E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7544190806547704E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8211656061548638E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0635494141506570E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4609203563841220E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9693136010801027E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5742962489184720E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2618794897889529E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0149658891123181E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1135098639606440E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 121.00000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 28.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 171.00000000000000 + Time for GETMDF = 171.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.403458447068978 2.2579240023078606 17.929488723261116 5.5614533974188864 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8305925254899469 LUMO= -3.9775522313753617 + EGAP= 1.8530402941145852 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 11 + KON = 0 ... + Time get H 22.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0244023134472524E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2650637906618272E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0769206863119347E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2592941704819847E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6856318884768129E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2753381066807901E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7646914333582302E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5507362349624962E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8860079308153956E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6180372826865046E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6417651271625218E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8833781997184005E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2900105638723467E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8231017981817921E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4540518993211293E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1613320634484836E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2852876740101564E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4299417841539039E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9489658529088274E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7653933324065534E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8186337832035733E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0607786924985447E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4538175665833606E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9675134181884602E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5777643225023397E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2653289147568358E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0148281065269771E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1395883915202916E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5287218486975718E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2367978187195519E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2006112885850655E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3695048713422437E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7028690137154143E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1681436230824858E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7392193853993376E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3951577650939129E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1191658311204833E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9777479739261423E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2018151420216725E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7772075101603093E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6344188731062275E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7176955824946845E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9823155101027510E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3924039793676855E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9191838118715054E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5395712726906652E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2350490985468809E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.9076297610523056E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9479762105094665E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3759446389255459E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1148591140304234E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1032151454345467E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2916683601058594E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6406378861310031E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1183764520316117E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6994126772473805E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3633150164338304E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0936910488368312E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7739373544337695E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0387513595449036E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6467579501173759E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5300476703147297E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6341991638266791E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9155160508054223E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3389801206974425E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8764410025795542E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5053793767094703E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2077097100160472E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.6889896106233664E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7730555325672412E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2360228092472880E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0030468656814264E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0138137258338702E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2201397104358875E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5834689942882960E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0727619620686255E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6629786436794802E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3341328042315581E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0703415931345717E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5884632738952860E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8896666149953489E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5281335065160420E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4345194183392778E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5586644742124918E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8553825970334401E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2919000031151882E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8375745369780816E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4743539722417154E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1830314505800743E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4872998346318127E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6194606180024493E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0997873418955351E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8987480738560407E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9390712913700554E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1552538359846949E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5321966745650570E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0317081350640365E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6344703368531555E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3049561431444090E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0540457395791236E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.3888451740676828E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 99.000000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 20.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 141.00000000000000 + Time for GETMDF = 141.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.468266296797687 2.2852369122191525 17.908086904279639 5.5597836445870916 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8261259707631750 LUMO= -3.9735976195725402 + EGAP= 1.8525283511906347 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 12 + KON = 0 ... + Time get H 16.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6101827632020189E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6170403096543726E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9294762716841607E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4443472120317935E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0956219536546463E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4050124189150033E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5084142790139410E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0783267753939931E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9867833076612236E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1450831826895786E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4905653945972439E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9781355887582563E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5747692383882850E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2558932485173813E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0029647244591544E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0647831566693640E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4838450617887844E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2099907784430854E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1847101543091014E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3601804137806113E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6975037056731210E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1651540053957419E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7376470597740834E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3944225413231592E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1189166343905654E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9779953065249885E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2035259039981980E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7796197980852781E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6370842816667590E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7203569671628856E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9848316394076591E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3947043810146340E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9212403725710203E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5413804790309626E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2366215340620101E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.9211688420197675E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9595436219825899E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3857645771214777E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1231505038273895E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1101798342602081E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2974943131591772E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6454938906184111E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1224083890380996E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7027486776122203E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3660655717728787E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0959528906617777E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7924818981122144E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0539169394479018E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6591147767903749E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5401024051372474E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6423530413998151E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9221163488912794E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3442929375505628E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8807259305475554E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5088216009928601E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2104569790949427E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7109016383711833E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7905584205950618E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2499512232250254E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0139905560797615E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0224330533078501E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2269442673538151E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5887803012381028E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0768127217962729E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6660790524980484E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3365881734728191E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0722482901570629E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6017704070684431E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9005845482195127E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5357052275439855E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4408721144861829E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5624836414172023E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8579028032993392E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2926616161100810E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8391443923349016E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4752910004744990E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1835310509411556E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4943608530684287E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6166850604408864E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.1095573045122364E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9008797020633210E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9313441391186643E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1535662969872646E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5296875705294042E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0305312986579338E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6286305637436271E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3055334591172141E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0467182676165976E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4010576273385595E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7339467335614245E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4078963529491375E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3391956694449618E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4812153160146408E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7964297544258443E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2446489111871415E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8003376567321538E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4395151737289780E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1635137298071641E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2792440398170584E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 84.000000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 20.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 120.00000000000000 + Time for GETMDF = 120.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.537105990300592 2.3143859114247722 17.885399505578739 5.5579792301810338 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8213724934158764 LUMO= -3.9693908117964840 + EGAP= 1.8519816816193924 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 13 + KON = 0 ... + Time get H 15.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9380658018798336E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4534066900638880E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8950121011903640E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9096509381832938E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2804414621876425E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7389532735038244E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0758550223405372E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3040060246735123E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1047781157944598E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2782047521685556E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6977485263702796E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2825306380626067E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8023583692041782E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5655294825338615E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8862389608949073E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6095717437077965E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6286115361106042E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8681836639510294E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2744528179519108E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8081864376240375E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4403307733834581E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1490596796726038E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2357541103815777E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4216409906568970E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9606237803322415E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7852920053159664E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8405667499574747E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0816682270451423E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4723218479127951E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9832208271175489E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5907342174603656E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2758351815023161E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0232202893867282E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2059059924866062E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5806754556696490E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2771999747847076E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2318239334981911E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3934677778901801E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7211518482950225E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1820019324714224E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7496491766522126E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4078980692389109E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1386345288855182E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2085606251401941E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4472972455552622E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0229562781621837E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8711184641447858E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9396614304187949E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1864218930088839E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5772973200055560E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0847042980776109E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6863402785283199E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3641694440735819E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1036083491511306E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9286668059074259E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2241074233758695E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8453214490938876E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7299937300238071E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8277154779109424E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0977604925652713E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5071801301734808E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0293324798359436E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6426674465108704E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3297685175217566E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0765468516638066E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7160656470075537E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0572947485914028E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7145554954729505E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6277526255522616E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7477632108817716E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0354441182822711E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4586344071764188E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9915613602705662E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6133350211333664E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3070178273011379E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0590306409596906E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5802920324340448E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9527716917150428E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6343485432819307E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5655257352450462E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7013170306465781E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0000446571420980E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4318880242901741E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9716339672015692E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5980661238756966E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2960299500264227E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0509260128799269E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5209617139980764E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8968164512739349E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6017412930486898E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5383696800627149E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6861624863604447E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9920510513647969E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4277246879478298E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9714230248268905E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6037171590710386E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2961853812498703E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0582645870726992E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4909856923331972E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 85.000000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 20.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 120.00000000000000 + Time for GETMDF = 120.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.609950749620715 2.3453789870091533 17.861441879155276 5.5560359970604951 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8163321427609969 LUMO= -3.9649316739067570 + EGAP= 1.8514004688542398 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 14 + KON = 0 ... + Time get H 15.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7526362801672040E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9767182338175129E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6687462576698859E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2567261495776147E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3917972545074431E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6116279022796505E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3498059585010971E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4636238048368906E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5576726717113640E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8986151009092733E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4170302955052172E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0634610614324025E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0258254788634353E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0909234998240969E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6481028350586762E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5662889261600661E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7506282271883009E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1322022606296009E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6607195903683980E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2993120048987450E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0208198917394107E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0513341306209796E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3728366497262101E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0606776766937145E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0305495709880290E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2186531707667498E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5764414138818026E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0667717044453582E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6610758182267205E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3372679333878423E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0781902061163251E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7045154828491178E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0355537340471841E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6924076119457823E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6098213335454830E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7577613265504795E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0750689650194118E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5150615712288271E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0561040414701637E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6802492475154196E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3726492542609492E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1210475336920211E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1534617885358216E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4723847443003422E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0990056782728175E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 4.9773261401320212E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0614447693876343E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3137564470209213E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7034818605997657E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2054409742899850E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7990450018601223E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4674644388534830E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1969506941156283E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7627189665772107E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9626032434276794E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4942892175068323E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2966561137068879E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3198373766983877E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5231518813461093E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8733909696043725E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3480003497056146E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9201074064056911E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5701566713488546E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2839536100983651E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0498962810245871E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5849749531519137E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0196037871284034E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7396509767215775E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6929737873568911E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8370795429898408E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1371161224313937E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5648583257265045E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0969659342284785E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7144197173024622E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4015466565098222E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1457768067657526E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3664520584013644E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6573414276026597E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2599925243489452E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1164517067547877E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1825987118215835E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4188873954121846E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7944424552117653E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2846058378434009E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8671508783540958E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5259016272750614E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2473688748571021E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0197065414274675E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.3317797106019498E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8121064344950355E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5707660706616480E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5488057764941914E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7182479317721118E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0366820169547282E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4843460622037128E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0297097336197112E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6564527527407336E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3533618670180658E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1097789354153065E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.0327745283502736E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 82.000000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 21.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 118.00000000000000 + Time for GETMDF = 118.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.686771590638671 2.3782242186242653 17.836230433088293 5.5539495829127059 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8110050148531647 LUMO= -3.9602201035765905 + EGAP= 1.8507849112765742 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 15 + KON = 0 ... + Time get H 16.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2734690781073255E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8820079613111105E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 4.9075432715786071E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0786100816153628E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9494916898641357E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2487815414905512E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1103345149391437E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3525762971062818E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5970220595671343E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6807133716222342E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0460855021220414E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5702035178832841E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2113700147453610E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 9.3927950384320447E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3181389851240120E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7275795451561251E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5016695222166447E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5519751366952512E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8126782173898413E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2345257697398146E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7804558731238096E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4224235972193355E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1390883491668724E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1412140434954381E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3496151227203654E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9189536018022793E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7737456844165749E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8550561003436457E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1166677958438527E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5221893267257656E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0428583229481490E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6558640651975765E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3430595088292918E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0899673289488376E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8500858852480491E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1890173725108752E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8419187798364192E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7488070531453985E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8613437580714560E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1405207312484862E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5548216153747916E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0787563026480882E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6916892786600357E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3769017670473005E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1208388805972191E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1250432210365773E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4297244245791205E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0499483978126989E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9268334523233648E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0125251121736483E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2681222728037085E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6619940363126204E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1684130824262127E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7664479434742475E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4390706293276878E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1724234139087741E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5522748599918827E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7830231148823259E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3417215923067261E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1675469459055989E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2109262743394993E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4315131847151292E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7964727200568973E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2790347387058318E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8573966809043441E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5138225117894422E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2338325916516624E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0056740995523228E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1971851528805928E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6817740229652145E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4466198218250383E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4400227938723447E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6194591768179407E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9506808107981897E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4054824798724894E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9611112733741720E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5989376489500273E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3036161039536864E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0628775637400167E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6663010101517557E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0660921558385326E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7623461557909650E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6981307733062749E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8315572936653552E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1244784537420855E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5479618415147343E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0775492437508092E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6945223002551302E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3818834965206861E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1271539257506902E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1882057517977955E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4977801745035322E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.1121108174688743E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9840132021472527E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 4.0749625895841746E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3170133306725802E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7113866707395573E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2044588376957108E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7975620991705910E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4660495040175192E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1954881529163686E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7144514654701197E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 87.000000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 20.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 123.00000000000000 + Time for GETMDF = 123.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.767537235066232 2.4129297210731311 17.809782649035924 5.5517154278530780 + Writing trajectory into trajectory.xyz ... + HOMO= -5.8053912593467443 LUMO= -3.9552560366809097 + EGAP= 1.8501352226658345 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 16 + KON = 0 ... + Time get H 16.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5333805648860777E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.6241752464352182E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0970372584363552E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9066106711702631E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5372342830056738E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6739946099912917E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1241995219881673E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6965694793873496E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3764649065235481E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8324642069631487E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7856423413274989E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1130768888599771E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6427182030409604E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2827536661175198E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0058505624899183E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9178061904716657E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2549778739096062E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9575222736408797E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9408762926407270E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1411324045160782E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5097326694534239E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0095850516876901E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6122079693148272E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2956208536585301E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0427780202104664E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4039988783590758E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7809611663527392E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4770419258831637E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4278781693440905E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5825447012305389E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9006226878180996E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3499412888927651E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9048293363743696E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5447552905722972E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2532647389873475E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0171468379782667E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2577788740323399E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7060248387651455E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4472228894208996E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4256888431792873E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5964308531255540E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9230647446976121E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3761459622129166E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9318300747972472E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5707965195232987E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2773827962053730E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0388862936583365E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4500054287062198E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8736079161801911E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5917604657729214E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5493140476970950E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7014766696152890E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0118531890721556E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4508753804219907E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9945060159010097E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6232128752236008E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3211157168235843E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0753001600249945E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7527045611324183E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1248862365536070E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8001065061930035E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7218765564238652E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8442887762002442E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1299586256139378E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5484787613549997E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0751226292858860E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6897659937953335E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3760379502514297E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1206039429723091E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1263308021893863E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4329153942898074E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0539151469640728E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9310311389660910E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0165692993809898E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2719005282899616E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6653435014623028E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1713597586625610E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7689738562864932E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4412404603092455E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1742762318078803E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5671137678721152E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7952977406425816E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3529514982008095E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1764370567752849E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2176484527089997E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4384162184153411E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8014479624971500E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2832735702138507E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8615331498494925E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5171863765317539E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2363332579923281E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0078049506034858E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2134299361769081E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6924243924404436E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4606319466188324E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4467762805311395E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6266545322405364E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9558577807620168E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4146240562572530E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9767520953450912E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6070478281449141E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3108403251749223E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0668133043623129E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7041485130612273E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 88.000000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 19.000000000000000 + Time getdeltaq 1.0000000000000000 + Time for GETMDF 124.00000000000000 + Time for GETMDF = 124.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.852214018356442 2.4495035839482422 17.782117099998853 5.5493287827011564 + Writing trajectory into trajectory.xyz ... + HOMO= -5.7994910867822735 LUMO= -3.9500394540839707 + EGAP= 1.8494516326983028 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 17 + KON = 0 ... + Time get H 15.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6526505443531292E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0472521076578811E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7115334838678820E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3594199407641643E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8761631258169551E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9312222529166423E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3217631317439249E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2292470317145714E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5753580630834030E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7765519258446965E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5330535267874552E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6558701705470256E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0246349438535205E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5617370546117115E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2163993233871295E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5483987999855913E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5416252574678211E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9853803468845612E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7679777638309773E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8090184197869803E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0495174303757366E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4454469682355651E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9634414512248455E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5778869386640082E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2689087828254841E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0209514381021023E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2175570241815876E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6160797973502383E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3493642238056083E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3290042103238946E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5054153431079982E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8400399887384964E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3020502081250171E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8667489288803907E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5143155626118343E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2288180049058184E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.9743187609302453E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0982160055587116E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5764833434567294E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3417773437924865E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3396671167705847E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5261251885021494E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8655165618118872E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3289819395255762E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8931380740827564E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5390299101802896E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2512862490599019E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0174377584881711E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2736648088221898E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7285951144135936E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4724955900198324E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4512193597689986E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6207925435682853E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9454944150408835E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3963019013528708E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9496319003664553E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5863192981413476E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2907880209134248E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0503761416202906E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5478956135531803E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9566300497925226E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6619061661322689E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6084004390323230E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7511227457542873E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0534839101648004E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4857230718211554E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0236395892325731E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6475396602544379E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3414056532212726E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0922125426304774E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8936136233286334E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2422268182492644E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8977367434209782E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8031245647450760E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9117298289426117E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1860070137668117E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5950697146726043E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1137747108213034E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7218615422365247E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4027012884554324E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1427092605487132E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3096752529220339E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5851880332322708E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.1809668494561265E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0356940839435538E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1031178454886685E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3440028524012178E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7256086276850056E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2205570715527756E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8097634502112214E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4756418309502806E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2023715356690445E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7961638800825313E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9865003499435261E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5124572401487058E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3137494404609242E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3223202794706594E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5279557053513599E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8745894553594553E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3435697826812429E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9083623570281816E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5561996136170819E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2803091919977305E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0386136395368339E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4277029799295633E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 90.000000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 20.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 125.00000000000000 + Time for GETMDF = 126.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.940765794365934 2.4879538048801799 17.753253468006957 5.5467847179593992 + Writing trajectory into trajectory.xyz ... + HOMO= -5.7933047762763641 LUMO= -3.9445703887990522 + EGAP= 1.8487343874773119 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 18 + KON = 0 ... + Time get H 15.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6220076416131990E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0359992809599206E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7017460645424354E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4002593676741864E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9384517457204939E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9991506103538281E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3872231323923678E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8216879489854136E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0922085952918046E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2170845908428021E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9027646915790193E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9628567317208088E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2776357820575299E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7691329286928514E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3857547699180905E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0927433725149704E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6622368644428960E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8946130323821464E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5048755110975733E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4057483945314502E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5324425015303973E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8360912648794923E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2793299610857076E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8332596424031067E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4753191383887199E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1877628629530790E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5655047829268369E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7052232005936361E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2077713143260382E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0019601733897190E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0307404058914642E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2483245204772970E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6179222623046172E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1099478701991359E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7005946730819232E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3706974975047359E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1048226791210425E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9053862950549956E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1783004695902264E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7908037509601940E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7046542162032523E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8228174725762898E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1067077121971209E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5250674595689304E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0525646216018600E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6686607828830802E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3566986101221090E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1031633806446450E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9708806605415248E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2956984564775951E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9338076674464446E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8265103136380105E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9261309203730832E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1939427214133786E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5984774554288492E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1141694173110182E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7202394952953171E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3997966341605661E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1391168452945521E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2703859033704816E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5449000380700681E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.1409314300320261E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9985130479157647E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0688591385062978E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3122905529481272E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6965569777104292E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1953990847478622E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7874924873595432E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 1.4554435434632751E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1851494230441517E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.6510677227712449E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8595963071137476E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4010063915986848E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2133475314519728E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2463033089745750E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4588032438165328E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8174818034187865E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2953128286928859E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8698798065486244E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5233969641315070E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2412049166243833E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0113676562895080E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2405526846685007E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7158167915692957E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4722226749959191E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4610648508580653E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6349367960042400E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9624747099887827E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4141355581264179E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9682588892067088E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6041945549716274E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3078871319294194E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0667133842900967E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6958218403765386E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0858874323675991E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7848170698093782E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7059023344786510E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8409275759931916E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1292746172084662E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5588420271560608E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0818902157770935E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6979750938617144E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3901102491331585E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1295409052536343E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2292840037089263E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 88.000000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 19.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 122.00000000000000 + Time for GETMDF = 122.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.033153837121802 2.5282882188005411 17.723212561532240 5.5440781335168730 + Writing trajectory into trajectory.xyz ... + HOMO= -5.7868326836069377 LUMO= -3.9388489335163421 + EGAP= 1.8479837500905956 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 19 + KON = 0 ... + Time get H 15.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4452306164462136E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3028051595749339E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0722843244838121E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0277989734323061E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7200052979032829E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 1.8726573259049140E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3153445381703932E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4249150174108287E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8833316176908355E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1162013369743242E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8625610177267511E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9555541567827248E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2871237282817702E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7862342465302383E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4053833079064049E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1122028101140380E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8419374772330528E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0539715707029771E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6426691488198344E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5229304526994696E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6309725763628009E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9182845435071769E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3475100939363003E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8895866805257455E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5217163635616870E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2258977509338465E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8784377395855216E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9617032071599425E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4177890204408783E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1738105864007622E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1712819325301354E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3632105156389258E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7118024037431354E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1866400485848203E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7632298399128388E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4218409196686821E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1465745997085719E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2461755052397621E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4564156826717465E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0132069679141864E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8494259252684913E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9109552818494819E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1541618183972275E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5438647921482982E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0516977228268729E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6547878534112215E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3392848963178494E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0891866719653365E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8587085556035561E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2056839495182601E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8615852061016938E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7685756010551472E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8796691081977031E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1566910307923024E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5686212490327875E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0902470865280520E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7010787889404355E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3844571045140697E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1268392552388207E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1721759076790477E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4663762950066825E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0781883970406625E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9484035757885181E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0288561375945164E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2803735283692959E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6711083345176689E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1751325185448422E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7713506217376107E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4426124739230772E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1749403672212111E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5700058988512637E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7953066224267786E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3500205094157991E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1729842631687006E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2143255551962966E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4336200549489604E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7976876371127446E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2795987320023414E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8575452287450389E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5137302522560958E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2335665822149622E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0053990973091231E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1944118157650792E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6800565079461194E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4443782815383202E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4377279628804445E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6178282591947664E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9505620169345548E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4045987423448878E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9610646440071378E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5984213952435766E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3039125335012614E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0624945367965211E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6690654654830723E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0711214661400845E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7618354531996374E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7054582452688010E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8368197508020785E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1332714200971168E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5520696667058473E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0842216841288064E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6948664693927640E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3872236692691331E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1330936189324348E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2359453418566773E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 86.000000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 21.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 122.00000000000000 + Time for GETMDF = 122.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.129336740080504 2.5705144232148416 17.692016332465844 5.5412037691306244 + Writing trajectory into trajectory.xyz ... + HOMO= -5.7800752497006238 LUMO= -3.9328752484988860 + EGAP= 1.8472000012017378 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + Inside MDON= 1 and RELAXME= 0 ... + LIBCALLS 20 + KON = 0 ... + Time get H 15.000000000000000 + XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ... + Doing XBO ... + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1387614565108395E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3988203278099185E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8812195788485724E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2763204154802050E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2408954968884398E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5633437176996168E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1126974720780947E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0749151223957760E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9673200422705186E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4824535678578137E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4153236394840469E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6337566802991930E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0513186982418219E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6105593461035461E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2725935514845688E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0105835647000738E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0562923287619270E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4415141086238137E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1620616199121727E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1438321286557667E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3307434443852202E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6797854630888907E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1576067794404352E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7381118831982789E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4007352641343118E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1291776556676680E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1046423134066856E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3423170234843127E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9218143697581382E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7765524289200556E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8530333297259745E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1082255298464645E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5074883713838148E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0229194128695838E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6320338933617506E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3167071912789652E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0623258830388949E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5710559005747200E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9154220816436407E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5797001974333682E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5020565808684410E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6326137564657301E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9311359250883129E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3651651925860051E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9085174307598152E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5400693231804041E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2427800322178939E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0029018282509128E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0934395185749963E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5315854724801170E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2712704423640844E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2542541489609675E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4601156273517120E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8159811926720124E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2919243503061182E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8655272326917327E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5185640189763205E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2362139090171809E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0064296618317314E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1941093910131713E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6718813807042920E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4327867760051163E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4240952012941648E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6029206285093096E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9343439900131330E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3899804357796484E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9467173428822093E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5857674062758065E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2918230929415131E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0524278115653374E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5744289446409994E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9862970963896487E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6925808511465448E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6387971242012327E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7802383445750820E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0807989492842580E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5108781720462048E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0465473760111763E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6681378500749133E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3598089321220641E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1085510287500711E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.0375817940469005E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3680062051550976E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0075056040886921E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8983594957974219E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9939607177075231E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2569946739613442E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6561863819551945E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1664114946418067E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7664980589415791E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4414691662523182E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1755041384731157E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5889962636874770E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8207440523669902E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3860028376439004E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2050586063501214E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2466030691912238E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4657832159723512E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8368418725222000E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3094859358252506E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8796075806903900E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5413226250871048E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2572165530855273E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0201839373280563E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2966966630237948E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 87.000000000000000 + Getting forces ... + Time for GETMDF-GETFORCE 20.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 122.00000000000000 + Time for GETMDF = 122.00000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.229270313268373 2.6146396994579257 17.659687892461083 5.5381562157147517 + Writing trajectory into trajectory.xyz ... + HOMO= -5.7730330095148288 LUMO= -3.9266495698409383 + EGAP= 1.8463834396738905 diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1 b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1 new file mode 100644 index 0000000000..f1f72289e3 --- /dev/null +++ b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1 @@ -0,0 +1,263 @@ +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Series of single-point calcs of 2,3,4 UO2 molecules +# with LATTE in MDI stand-alone mode + +variable files index 2uo2 3uo2 4uo2 + +mdi connect + +label LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + read_data 2uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + timestep 0.001 + + fix 1 all mdi/qm virial yes elements 92 8 connect no + + thermo_style custom step temp pe etotal press + thermo 1 + + run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 10.8, bins = 1 1 1 + 0 neighbor lists, perpetual/occasional/extra = 0 0 0 +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes + Step Temp PotEng TotEng Press + 0 0 -50.539035 -50.539035 -120855.2 +Loop time of 1.397e-06 on 1 procs for 0 steps with 6 atoms + +71.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.397e-06 | | |100.00 + +Nlocal: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.mpi.2uo2 id type x y z fx fy fz modify sort id + + clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +next files + +jump SELF LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + read_data 3uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 9 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + timestep 0.001 + + fix 1 all mdi/qm virial yes elements 92 8 connect no + + thermo_style custom step temp pe etotal press + thermo 1 + + run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 16.2, bins = 1 1 1 + 0 neighbor lists, perpetual/occasional/extra = 0 0 0 +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes + Step Temp PotEng TotEng Press + 0 0 -78.155679 -78.155679 -99931.431 +Loop time of 1.117e-06 on 1 procs for 0 steps with 9 atoms + +89.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.117e-06 | | |100.00 + +Nlocal: 9 ave 9 max 9 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.mpi.3uo2 id type x y z fx fy fz modify sort id + + clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +next files + +jump SELF LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + read_data 4uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 12 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.001 seconds + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + timestep 0.001 + + fix 1 all mdi/qm virial yes elements 92 8 connect no + + thermo_style custom step temp pe etotal press + thermo 1 + + run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 10.8, bins = 1 1 1 + 0 neighbor lists, perpetual/occasional/extra = 0 0 0 +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes + Step Temp PotEng TotEng Press + 0 0 -102.35713 -102.35713 -31036.168 +Loop time of 1.466e-06 on 1 procs for 0 steps with 12 atoms + +136.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.466e-06 | | |100.00 + +Nlocal: 12 ave 12 max 12 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5 ave 5 max 5 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.mpi.4uo2 id type x y z fx fy fz modify sort id + + clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +next files + +jump SELF LOOP + +mdi exit +Total wall time: 0:00:02 diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2 b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2 new file mode 100644 index 0000000000..590fa8e18a --- /dev/null +++ b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2 @@ -0,0 +1,263 @@ +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Series of single-point calcs of 2,3,4 UO2 molecules +# with LATTE in MDI stand-alone mode + +variable files index 2uo2 3uo2 4uo2 + +mdi connect + +label LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + read_data 2uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 2 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + timestep 0.001 + + fix 1 all mdi/qm virial yes elements 92 8 connect no + + thermo_style custom step temp pe etotal press + thermo 1 + + run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 10.8, bins = 1 1 1 + 0 neighbor lists, perpetual/occasional/extra = 0 0 0 +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.234 | 5.236 | 5.238 Mbytes + Step Temp PotEng TotEng Press + 0 0 -50.539035 -50.539035 -120855.2 +Loop time of 1.956e-06 on 2 procs for 0 steps with 6 atoms + +127.8% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.956e-06 | | |100.00 + +Nlocal: 3 ave 6 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 1 ave 2 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.mpi.2uo2 id type x y z fx fy fz modify sort id + + clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +next files + +jump SELF LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + read_data 3uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 2 by 1 by 1 MPI processor grid + reading atoms ... + 9 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.001 seconds + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + timestep 0.001 + + fix 1 all mdi/qm virial yes elements 92 8 connect no + + thermo_style custom step temp pe etotal press + thermo 1 + + run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 16.2, bins = 1 1 1 + 0 neighbor lists, perpetual/occasional/extra = 0 0 0 +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.234 | 5.236 | 5.238 Mbytes + Step Temp PotEng TotEng Press + 0 0 -78.155679 -78.155679 -99931.431 +Loop time of 2.375e-06 on 2 procs for 0 steps with 9 atoms + +147.4% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.375e-06 | | |100.00 + +Nlocal: 4.5 ave 9 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 1.5 ave 3 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.mpi.3uo2 id type x y z fx fy fz modify sort id + + clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +next files + +jump SELF LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + read_data 4uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16) + 1 by 2 by 1 MPI processor grid + reading atoms ... + 12 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + timestep 0.001 + + fix 1 all mdi/qm virial yes elements 92 8 connect no + + thermo_style custom step temp pe etotal press + thermo 1 + + run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 10.8, bins = 1 1 1 + 0 neighbor lists, perpetual/occasional/extra = 0 0 0 +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes + Step Temp PotEng TotEng Press + 0 0 -102.35713 -102.35713 -31036.168 +Loop time of 2.4445e-06 on 2 procs for 0 steps with 12 atoms + +122.7% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.444e-06 | | |100.00 + +Nlocal: 6 ave 6 max 6 min +Histogram: 2 0 0 0 0 0 0 0 0 0 +Nghost: 2.5 ave 4 max 1 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.mpi.4uo2 id type x y z fx fy fz modify sort id + + clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +next files + +jump SELF LOOP + +mdi exit +Total wall time: 0:00:08 diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.plugin b/examples/QM/LATTE/log.8Sep22.series.lammps.plugin new file mode 100644 index 0000000000..374518d018 --- /dev/null +++ b/examples/QM/LATTE/log.8Sep22.series.lammps.plugin @@ -0,0 +1,256 @@ +LAMMPS (23 Jun 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Series of single-point calcs of 2,3,4 UO2 molecules +# with LATTE in MDI plugin mode + +variable files index 2uo2 3uo2 4uo2 + +label LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + read_data 2uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + fix 1 all mdi/qm virial yes elements 92 8 + + thermo_style custom step temp pe etotal press + thermo 1 + + mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 10.8, bins = 1 1 1 + 0 neighbor lists, perpetual/occasional/extra = 0 0 0 +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes + Step Temp PotEng TotEng Press + 0 0 -50.539035 -50.539035 -120855.2 +Loop time of 1.396e-06 on 1 procs for 0 steps with 6 atoms + +143.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.396e-06 | | |100.00 + +Nlocal: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.plugin.2uo2 id type x y z fx fy fz modify sort id + + clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +next files + +jump SELF LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + read_data 3uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 9 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + fix 1 all mdi/qm virial yes elements 92 8 + + thermo_style custom step temp pe etotal press + thermo 1 + + mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 16.2, bins = 1 1 1 + 0 neighbor lists, perpetual/occasional/extra = 0 0 0 +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes + Step Temp PotEng TotEng Press + 0 0 -78.155679 -78.155679 -99931.431 +Loop time of 1.117e-06 on 1 procs for 0 steps with 9 atoms + +89.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.117e-06 | | |100.00 + +Nlocal: 9 ave 9 max 9 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.plugin.3uo2 id type x y z fx fy fz modify sort id + + clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +next files + +jump SELF LOOP + + units metal + atom_style full + atom_modify sort 0 0.0 + + read_data ${files}.lmp + read_data 4uo2.lmp +Reading data file ... + triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 12 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.001 seconds + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + fix 1 all mdi/qm virial yes elements 92 8 + + thermo_style custom step temp pe etotal press + thermo 1 + + mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 10.8, bins = 1 1 1 + 0 neighbor lists, perpetual/occasional/extra = 0 0 0 +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes + Step Temp PotEng TotEng Press + 0 0 -102.35713 -102.35713 -31036.168 +Loop time of 1.048e-06 on 1 procs for 0 steps with 12 atoms + +190.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.048e-06 | | |100.00 + +Nlocal: 12 ave 12 max 12 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5 ave 5 max 5 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id + write_dump all custom dump.series.plugin.4uo2 id type x y z fx fy fz modify sort id + + clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +next files + +jump SELF LOOP +Total wall time: 0:00:01 diff --git a/examples/QM/LATTE/log.8Sep22.series.latte.1 b/examples/QM/LATTE/log.8Sep22.series.latte.1 new file mode 100644 index 0000000000..a8bf62acb9 --- /dev/null +++ b/examples/QM/LATTE/log.8Sep22.series.latte.1 @@ -0,0 +1,3209 @@ + + # WARNING: variable JOBNAME= is missing. I will use a default value instead ... + # WARNING: variable COORDSFILE= is missing. I will use a default value instead ... + # WARNING: variable OUTFILE= is missing. I will use a default value instead ... + # WARNING: variable VERBOSE= is missing. I will use a default value instead ... + # WARNING: variable MIXER= is missing. I will use a default value instead ... + # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... + # WARNING: variable FREEZE= is missing. I will use a default value instead ... + # WARNING: variable xControl= is missing. I will use a default value instead ... + # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ... + # WARNING: variable PLUSDON= is missing. I will use a default value instead ... + # WARNING: variable GRAPHON= is missing. I will use a default value instead ... + # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ... + # WARNING: variable KERNELTOL= is missing. I will use a default value instead ... + # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ... + # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ... + # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ... + # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ... + # WARNING: variable MAGNETIC= is missing. I will use a default value instead ... + # WARNING: variable LIBINIT= is missing. I will use a default value instead ... + # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ... + # WARNING: variable DOKERNEL= is missing. I will use a default value instead ... + # WARNING: variable DFTBU= is missing. I will use a default value instead ... + # WARNING: variable FAILSAFE= is missing. I will use a default value instead ... + # WARNING: variable READKERNEL= is missing. I will use a default value instead ... + # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ... + + + ############### PARAMETERS USED FOR THIS RUN ################ + # CONTROL{ + # XCONTROL= 1 + # DEBUGON= 0 + # FERMIM= 6 + # CGORLIB= 1 + # NORECS= 5 + # ENTROPYKIND= 1 + # PPOTON= 2 + # VDWON= 0 + # SPINON= 0 + # ELECTRO= 1 + # ELECMETH= 0 + # MAXSCF= 250 + # MINSP2ITER= 22 + # FULLQCONV= 1 + # QITER= 0 + # ORDERNMOL= 0 + # SPARSEON= 0 + # THRESHOLDON= 1 + # FILLINSTOP= 100 + # BLKSZ= 4 + # MSPARSE= 3000 + # LCNON= 0 + # LCNITER= 4 + # RELAX= 0 + # MAXITER= 100 + # MDON= 1 + # PBCON= 1 + # RESTART= 0 + # CHARGE= 0 + # XBO= 1 + # XBODISON= 1 + # XBODISORDER= 5 + # NGPU= 2 + # KON= 0 + # COMPFORCE= 1 + # DOSFIT= 0 + # INTS2FIT= 1 + # NFITSTEP= 5000 + # QFIT= 0 + # PPFITON= 0 + # ALLFITON= 0 + # PPSTEP= 500 + # BISTEP= 500 + # PP2FIT= 2 + # BINT2FIT= 6 + # PPNMOL= 10 + # PPNGEOM= 200 + # PARREP= 0 + # VERBOSE= 1 + # MIXER= 0 + # RESTARTLIB= 0 + # FREEZE= 0 + # xControl= -1 + # KERNELSCHEME= 0 + # PLUSDON= 0 + # GRAPHON= 0 + # GRAPH_NPARTS= 4 + # CGTOL= 9.9999999999999995E-007 + # KBT= 1.0000000000000000 + # SPINTOL= 1.0000000000000000E-004 + # ELEC_ETOL= 1.0000000000000000E-003 + # ELEC_QTOL= 9.9999999999999998E-013 + # COULACC= 9.9999999999999995E-007 + # COULCUT= -500.00000000000000 + # COULR1= 500.00000000000000 + # BREAKTOL= 9.9999999999999998E-013 + # QMIX= 5.0000000000000003E-002 + # SPINMIX= 0.25000000000000000 + # MDMIX= 0.25000000000000000 + # NUMTHRESH= 9.9999999999999995E-007 + # CHTOL= 1.0000000000000000E-002 + # SKIN= 1.0000000000000000 + # RLXFTOL= 1.0000000000000000E-003 + # BETA= 1000.0000000000000 + # MCSIGMA= 0.20000000000000001 + # PPBETA= 1000.0000000000000 + # PPSIGMA= 1.0000000000000000E-002 + # ER= 1.0000000000000000 + # KERNELTOL= 0.10000000149011612 + # S_DFTB_U= 0.0000000000000000 + # P_DFTB_U= 0.0000000000000000 + # D_DFTB_U= 0.0000000000000000 + # F_DFTB_U= 0.0000000000000000 + # MAGNETIC= 0.0000000000000000 + # JOBNAME=MyJob + # BASISTYPE=NONORTHO + # SP2CONV=REL + # RELAXTYPE=SD + # PARAMPATH=./ + # COORDSFILE=./bl/inputblock.dat + # SCLTYPE=TABLE + # OUTFILE=log.latte + # LIBINIT= F + # STOPATMAXSCF= F + # DOKERNEL= F + # DFTBU= F + # FAILSAFE= F + # READKERNEL= F + # SAVEKERNEL= F + # } + + # The log file for latte_lib + + # LATTE started at : 11:18 on 9/ 8/2022 + Lattice vectors: + a= 16.199993550640635 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + 238.05078000000000 + 15.994915000000001 + 15.994915000000001 + 238.05078000000000 + 15.994915000000001 + 15.994915000000001 + 238.05078000000000 + 15.994915000000001 + 15.994915000000001 + #FYI: d or f orbitals detected so we're using the + #slower, general SK expansions + COORDINATE LATTE JUST BEFORE ATOM 4 2.6999989251067720 1.6532725206666514E-016 2.6999989251067724 + Reading ppots from file (if PPOTON >= 1) ... + Getting rho0 ... + + Number of orbitals 63.0000000 + Number of occupied orbitals 27.000000000000000 + Number of electrons 54.000000000000000 + + End of INITIALIZATION + Inside MDON= 1 and RELAXME= 0 ... + Allocating nonorthogonal arrays ... + Allocating XLBO arrays ... + Allocating COULOMB arrays ... + Starting timers ... + Setting up TBMD ... + + # WARNING: variable RSLEVEL= is missing. I will use a default value instead ... + # WARNING: variable DUMMY= is missing. I will use a default value instead ... + + + ############### PARAMETERS USED FOR THIS RUN ################ + # MDCONTROL{ + # MAXITER= 2000 + # UDNEIGH= 1 + # DUMPFREQ= 250 + # RSFREQ= 500 + # WRTFREQ= 1 + # TOINITTEMP5= 1 + # THERMPER= 500 + # THERMRUN= 50000 + # NVTON= 0 + # NPTON= 0 + # AVEPER= 1000 + # SEED= 54 + # SHOCKON= 0 + # SHOCKSTART= 100000 + # SHOCKDIR= 1 + # MDADAPT= 0 + # GETHUG= 0 + # RSLEVEL= 0 + # DT= 0.50000000000000000 + # TEMPERATURE= 1.0000000000000000E-010 + # FRICTION= 1000.0000000000000 + # PTARGET= 0.0000000000000000 + # UPARTICLE= 500.00000000000000 + # USHOCK= -4590.0000000000000 + # C0= 1300.0000000000000 + # E0= -795.72500000000002 + # V0= 896.98486400000002 + # P0= 8.3149000000000001E-002 + # RNDIST=GAUSSIAN + # SEEDINIT=UNIFORM + # NPTTYPE=ISO + # DUMMY= F + # } + + Getting MD forces ... + KON = 0 ... +#WARNING! Eigenvalue of S < 0! + Time get H 38.000000000000000 + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + Time to getrho 1.0000000000000000 + In GETDELTAQ ... + Time getdeltaq 0.0000000000000000 + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 12.453881198982037 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4449478387232384 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4257439629866226 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4373812631088310 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7765075426718644 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2135002498358158 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7695632875921583 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4236823197329458 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1530472733118919 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.93951071024846100 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.76953176167774306 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.63311642948136249 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.52284739800170921 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.43315879508242006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.35982183942259538 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.29958409661603325 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.24991543258704518 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.20882725332514673 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.17474223254625487 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.14639914162015466 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.12278237774130440 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.10306909864181946 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6589077354675359E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2793868884668989E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.1232881392002225E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1534629503836360E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3391921798902278E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6550067072261605E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0797419920219449E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5957755574853136E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1884086959373272E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8453627331180167E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5563669024492688E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3128199207496083E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1075111783004576E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3439038141400754E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8837674441853967E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6520058725159092E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6127157508907288E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7356892742838053E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9954979193990159E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3707267286970932E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8433336251592056E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3981127627077381E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0222445851365567E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7049182606900803E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4370146066988720E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2108396318577519E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0199004776085818E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5871690898708941E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2266263674780618E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0783169033507001E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1092584302381283E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2915973794488416E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6018090626210864E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 3.0200232060972887E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5294550392174209E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1159253019442659E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7674551994395493E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4739245151207392E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2267830042955730E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0188067155136871E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4389221305380957E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1864648566742915E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0350922078809006E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8505654880323128E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6408992216392413E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6004236545190729E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5173758591673412E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3919682990419844E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2335201138362670E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0497743291486614E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8471474335973781E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6309402729003430E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4055161715814712E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.1744513658590350E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9406619724367005E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7065111610299368E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4738995423297965E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2443413870562061E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0190288682583351E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7988861694769902E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5846150389827756E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3767331123212294E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1756061272546496E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9814749858813059E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7944784643362262E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6146722369401196E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4420448191463393E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2765308852544806E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1180223822091513E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9663777979638262E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8214298581019648E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6829919045456840E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5508631784743052E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4248331661702593E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3046851650665445E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1901992012129945E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0811543907650609E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9773308422177394E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8785111875585514E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7844817764123277E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6950336192755877E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6099631001131876E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5290725066230415E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 106 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4521704201131413E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 107 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3790719611606050E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 108 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3095989551459297E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 109 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2435799994325869E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 110 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1808504679855503E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 111 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1212524671178059E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 112 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0646347353704400E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 113 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0108525288043957E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 114 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5976746039561078E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 115 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1124733352376808E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 116 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6516594898222721E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 117 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2140291980392632E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 118 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7984345839832159E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 119 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4037817379135618E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 120 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0290286166008187E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 121 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6731829896360395E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 122 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3353003633137561E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 123 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0144819616914091E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 124 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7098727314075504E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 125 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4206594511940764E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 126 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1460687672255645E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 127 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8853654465164098E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 128 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6378506133315511E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 129 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4028599934797796E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 130 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1797623373529547E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 131 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9679578174300900E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 132 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7668765738851917E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 133 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5759771708221422E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 134 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3947453328408983E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 135 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2226925265055328E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 136 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0593547594159887E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 137 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9042913608501308E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 138 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7570838003754261E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 139 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6173346360236494E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 140 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4846664407052188E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 141 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3587208402009452E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 142 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2391574816538196E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 143 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1256532632962788E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 144 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0179013390242417E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 145 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9156103753248388E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 146 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8185038088702754E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 147 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7263189949767721E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 148 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6388066271799673E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 149 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5557299506419042E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 150 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4768642350171390E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 151 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4019961275257842E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 152 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3309230428859564E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 153 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2634526579402561E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 154 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1994023928485475E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 155 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1385989487910919E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 156 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0808777419768489E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 157 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0260825514807337E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 158 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7406508969832828E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 159 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2468456103222962E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 160 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7780729718378581E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 161 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.3330642075551964E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 162 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9106147543583916E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 163 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5095811469250151E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 164 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.1288776493094730E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 165 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.7674739367973302E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 166 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4243913533434949E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 167 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0987014560698327E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 168 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7895223459780709E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 169 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4960172912732475E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 170 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2173915310316232E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 171 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9528907819507140E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 172 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7017990023601186E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 173 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4634365237161688E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 174 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2371579933586645E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 175 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0223507935532865E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 176 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8184333783775060E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 177 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6248538182181989E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 178 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4410878779755905E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 179 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2666381821755408E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 180 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1010322965041581E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 181 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9438219384392283E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 182 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7945815606056357E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 183 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6529070784597764E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 184 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5184149354817720E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 185 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3907409607559771E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 186 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2695396351135599E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 187 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1544826900310454E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 188 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0452587201624794E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 189 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9415719376691953E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 190 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8431416404229850E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 191 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7497014515033271E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 192 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6609983333193412E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 193 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5767919991915846E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 194 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4968546990790088E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 195 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4209698906419987E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 196 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3489321404325239E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 197 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2805463478482437E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 198 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2156276019137380E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 199 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1539998878706825E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 200 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0954965357079516E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 201 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0399591099385930E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 202 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8723707098180569E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 203 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3718799054620661E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 204 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.8967609390699920E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 205 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4457291715800409E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 206 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0175632355405924E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 207 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6111021596325656E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 208 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2252496874369854E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 209 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8589557367104703E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 210 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5112337632733386E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 211 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.1811386342647268E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 212 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8677784076088813E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 213 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5703039625321082E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 214 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2879112533155137E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 215 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0198340928453433E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 216 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7653476387132798E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 217 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5237626200567149E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 218 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2944259925903339E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 219 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0767141329389744E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 220 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8700400772917476E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 221 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6738445174933076E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 222 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4875948906609722E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 223 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3107863339765231E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 224 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1429420510598050E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 225 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9836066506305770E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 226 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8323490552928376E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 227 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6887606474623738E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 228 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5524506064300567E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 229 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4230507822409209E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 230 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3002108662240062E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 231 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1835990016150220E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 232 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0728991190210877E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 233 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9678121243593694E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 234 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8680518576452698E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 235 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7733473467451688E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 236 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6834458160808197E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 237 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5981018175459383E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 238 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5170839251510415E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 239 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4401729808710684E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 240 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3671631493572534E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 241 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2978526031659499E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 242 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2320562681189529E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 243 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1695958312962773E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 244 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1103007402368803E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 245 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0540132322489626E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 246 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0005781758692933E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 247 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4985328491503651E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 248 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.0169961497466034E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 249 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5598722554536266E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 250 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1259224904428606E-009 SCF Tol = 9.9999999999999998E-013 + # WARNING - the SCF procedure has not converged + # to the tolerances defined in TBparam/control.in + # Continuing anyway, but be very careful... + Time for GETMDF-QNEUTRAL QCONSISTENCY 683.00000000000000 + Doing XBO ... + RESIDUE= 0.98244053480015747 + Getting forces ... + Time for GETMDF-GETFORCE 40.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 761.00000000000000 + LIBCALLS 0 + Time for GETMDF = 0.0000000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -47.023784222402710 4.6131731895515546 26.932297894541616 8.8128005003688745 + Writing trajectory into trajectory.xyz ... + HOMO= -7.4093576649023412 LUMO= -5.8071188897935277 + EGAP= 1.6022387751088134 + + # WARNING: variable JOBNAME= is missing. I will use a default value instead ... + # WARNING: variable COORDSFILE= is missing. I will use a default value instead ... + # WARNING: variable OUTFILE= is missing. I will use a default value instead ... + # WARNING: variable VERBOSE= is missing. I will use a default value instead ... + # WARNING: variable MIXER= is missing. I will use a default value instead ... + # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... + # WARNING: variable FREEZE= is missing. I will use a default value instead ... + # WARNING: variable xControl= is missing. I will use a default value instead ... + # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ... + # WARNING: variable PLUSDON= is missing. I will use a default value instead ... + # WARNING: variable GRAPHON= is missing. I will use a default value instead ... + # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ... + # WARNING: variable KERNELTOL= is missing. I will use a default value instead ... + # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ... + # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ... + # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ... + # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ... + # WARNING: variable MAGNETIC= is missing. I will use a default value instead ... + # WARNING: variable LIBINIT= is missing. I will use a default value instead ... + # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ... + # WARNING: variable DOKERNEL= is missing. I will use a default value instead ... + # WARNING: variable DFTBU= is missing. I will use a default value instead ... + # WARNING: variable FAILSAFE= is missing. I will use a default value instead ... + # WARNING: variable READKERNEL= is missing. I will use a default value instead ... + # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ... + + + ############### PARAMETERS USED FOR THIS RUN ################ + # CONTROL{ + # XCONTROL= 1 + # DEBUGON= 0 + # FERMIM= 6 + # CGORLIB= 1 + # NORECS= 5 + # ENTROPYKIND= 1 + # PPOTON= 2 + # VDWON= 0 + # SPINON= 0 + # ELECTRO= 1 + # ELECMETH= 0 + # MAXSCF= 250 + # MINSP2ITER= 22 + # FULLQCONV= 1 + # QITER= 0 + # ORDERNMOL= 0 + # SPARSEON= 0 + # THRESHOLDON= 1 + # FILLINSTOP= 100 + # BLKSZ= 4 + # MSPARSE= 3000 + # LCNON= 0 + # LCNITER= 4 + # RELAX= 0 + # MAXITER= 100 + # MDON= 1 + # PBCON= 1 + # RESTART= 0 + # CHARGE= 0 + # XBO= 1 + # XBODISON= 1 + # XBODISORDER= 5 + # NGPU= 2 + # KON= 0 + # COMPFORCE= 1 + # DOSFIT= 0 + # INTS2FIT= 1 + # NFITSTEP= 5000 + # QFIT= 0 + # PPFITON= 0 + # ALLFITON= 0 + # PPSTEP= 500 + # BISTEP= 500 + # PP2FIT= 2 + # BINT2FIT= 6 + # PPNMOL= 10 + # PPNGEOM= 200 + # PARREP= 0 + # VERBOSE= 1 + # MIXER= 0 + # RESTARTLIB= 0 + # FREEZE= 0 + # xControl= -1 + # KERNELSCHEME= 0 + # PLUSDON= 0 + # GRAPHON= 0 + # GRAPH_NPARTS= 4 + # CGTOL= 9.9999999999999995E-007 + # KBT= 1.0000000000000000 + # SPINTOL= 1.0000000000000000E-004 + # ELEC_ETOL= 1.0000000000000000E-003 + # ELEC_QTOL= 9.9999999999999998E-013 + # COULACC= 9.9999999999999995E-007 + # COULCUT= -500.00000000000000 + # COULR1= 500.00000000000000 + # BREAKTOL= 9.9999999999999998E-013 + # QMIX= 5.0000000000000003E-002 + # SPINMIX= 0.25000000000000000 + # MDMIX= 0.25000000000000000 + # NUMTHRESH= 9.9999999999999995E-007 + # CHTOL= 1.0000000000000000E-002 + # SKIN= 1.0000000000000000 + # RLXFTOL= 1.0000000000000000E-003 + # BETA= 1000.0000000000000 + # MCSIGMA= 0.20000000000000001 + # PPBETA= 1000.0000000000000 + # PPSIGMA= 1.0000000000000000E-002 + # ER= 1.0000000000000000 + # KERNELTOL= 0.10000000149011612 + # S_DFTB_U= 0.0000000000000000 + # P_DFTB_U= 0.0000000000000000 + # D_DFTB_U= 0.0000000000000000 + # F_DFTB_U= 0.0000000000000000 + # MAGNETIC= 0.0000000000000000 + # JOBNAME=MyJob + # BASISTYPE=NONORTHO + # SP2CONV=REL + # RELAXTYPE=SD + # PARAMPATH=./ + # COORDSFILE=./bl/inputblock.dat + # SCLTYPE=TABLE + # OUTFILE=log.latte + # LIBINIT= F + # STOPATMAXSCF= F + # DOKERNEL= F + # DFTBU= F + # FAILSAFE= F + # READKERNEL= F + # SAVEKERNEL= F + # } + + # The log file for latte_lib + + # LATTE started at : 11:18 on 9/ 8/2022 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 6.6130900826666056E-016 10.799995700427090 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + 238.05078000000000 + 15.994915000000001 + 15.994915000000001 + 238.05078000000000 + 15.994915000000001 + 15.994915000000001 + 238.05078000000000 + 15.994915000000001 + 15.994915000000001 + 238.05078000000000 + 15.994915000000001 + 15.994915000000001 + #FYI: d or f orbitals detected so we're using the + #slower, general SK expansions + COORDINATE LATTE JUST BEFORE ATOM 4 5.3999978502135448 8.0999967753203173 2.6999989251067724 + Reading ppots from file (if PPOTON >= 1) ... + Getting rho0 ... + + Number of orbitals 84.0000000 + Number of occupied orbitals 36.000000000000000 + Number of electrons 72.000000000000000 + + End of INITIALIZATION + Inside MDON= 1 and RELAXME= 0 ... + Allocating nonorthogonal arrays ... + Allocating XLBO arrays ... + Allocating COULOMB arrays ... + Starting timers ... + Setting up TBMD ... + + # WARNING: variable RSLEVEL= is missing. I will use a default value instead ... + # WARNING: variable DUMMY= is missing. I will use a default value instead ... + + + ############### PARAMETERS USED FOR THIS RUN ################ + # MDCONTROL{ + # MAXITER= 2000 + # UDNEIGH= 1 + # DUMPFREQ= 250 + # RSFREQ= 500 + # WRTFREQ= 1 + # TOINITTEMP5= 1 + # THERMPER= 500 + # THERMRUN= 50000 + # NVTON= 0 + # NPTON= 0 + # AVEPER= 1000 + # SEED= 54 + # SHOCKON= 0 + # SHOCKSTART= 100000 + # SHOCKDIR= 1 + # MDADAPT= 0 + # GETHUG= 0 + # RSLEVEL= 0 + # DT= 0.50000000000000000 + # TEMPERATURE= 1.0000000000000000E-010 + # FRICTION= 1000.0000000000000 + # PTARGET= 0.0000000000000000 + # UPARTICLE= 500.00000000000000 + # USHOCK= -4590.0000000000000 + # C0= 1300.0000000000000 + # E0= -795.72500000000002 + # V0= 896.98486400000002 + # P0= 8.3149000000000001E-002 + # RNDIST=GAUSSIAN + # SEEDINIT=UNIFORM + # NPTTYPE=ISO + # DUMMY= F + # } + + Getting MD forces ... + KON = 0 ... + Time get H 23.000000000000000 + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + Time to getrho 2.0000000000000000 + In GETDELTAQ ... + Time getdeltaq 0.0000000000000000 + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 20.368074248021362 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 12.513350295972904 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 10.446431652343842 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 7.0531779884965102 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7113220799851714 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1078300025722663 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1809136393264730 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6101480403557502 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2300058161158001 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.96258548749112216 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.76702173986956379 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.61981015851032528 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.50647404547650132 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.41762944842406458 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.34694824562792315 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.29002491276008402 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.24370981790484136 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.20569943356355758 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.17427544040246135 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.14813369058330217 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.12626921781571987 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.10789718037454321 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2397397367701917E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9274709433721169E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8130161850120219E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8742889275676502E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1183741853561004E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4606018727666563E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8880082294190821E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3893964086581962E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9550828341010527E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5766827833547667E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2469285823723983E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9595149940235035E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7089673624502089E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4905288677610207E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3000638873840509E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1339749800873600E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8913143016911009E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.6280763230683899E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.5262987750734922E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5653033022439189E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7270717570879759E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9959007305420133E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3581017934027910E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8017411872934836E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3164136130040545E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8930455295375079E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5237240238078495E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2015478595177607E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9204977807620871E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6753235439396219E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4614454929123832E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2748687848287421E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1121086256262736E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.7012509113580947E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4626629687323263E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 7.3821884115299330E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4396458689619518E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.6174296783184641E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9001811123172700E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2745015999889890E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7287025676435714E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2525872150501733E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8372601477955062E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4749613042451823E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1589210748662602E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8832339102448081E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6427480550507134E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4329693523285059E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2499773205354447E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0903519399951822E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5110977991419432E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2964827574860678E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2369711728748065E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.3127583971644974E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5065682569410690E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8033303020944551E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1898982384713790E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6548042899875455E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1880449186671989E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7808938961149110E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4257392252868826E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1159408903126398E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8457067485266876E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6099842856442947E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4043661740736901E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2250078947895204E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0685558674450313E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.3208477045525484E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.1304285560745981E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.0920423840270530E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.1862729447970111E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.3961835450033746E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7070004557392409E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1058366455626327E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5814508868581285E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1240375857333191E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7250433852765710E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3770073387385793E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0734213104223187E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8086083592994129E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5776165548375687E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3761263927269951E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2003700474716439E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 106 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 1.0470608747814580E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 107 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.1333200435972373E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 108 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.9668270080990311E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 109 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.9493159904343571E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 110 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.0617596675527352E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 111 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.2875602696289548E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 112 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.6122403618564789E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 113 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.0231710707328006E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 114 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.5093368178085171E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 115 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.0611286272463900E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 116 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6701650213123429E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 117 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.3291346618048436E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 118 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0316602500347614E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 119 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7721788403424199E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 120 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5458381164012991E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 121 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3484053706935839E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 122 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1761884821659407E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 123 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0259668725698390E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 124 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9493138677454454E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 125 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.8063170816378147E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 126 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.8093008454006565E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 127 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.9396246365750471E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 128 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.1810210122127387E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 129 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5193062181425603E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 130 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9421046205134758E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 131 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4386231306804405E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 132 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9994448702552745E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 133 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.6163590960415206E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 134 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2821997514022030E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 135 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9907196446844466E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 136 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7364669702146784E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 137 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5146865095516659E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 138 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3212321681166372E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 139 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1524862508771605E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 140 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0052910059954456E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 141 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.7689577821237208E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 142 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6490002109963484E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 143 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6720790004026753E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 144 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.8199263186509143E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 145 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.0765983639067258E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 146 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4282324473954304E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 147 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.8626543075181985E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 148 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3693247081245659E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 149 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.9390010425345281E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 150 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5636329725742257E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 151 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.2362030005496081E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 152 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9505990156432063E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 153 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7014676334525802E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 154 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4841657902664451E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 155 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2945998717484031E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 156 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1292552448693982E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 157 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.8503338819000419E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 158 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.5921980641501250E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 159 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.4948902639704329E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 160 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.5375982405413424E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 161 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7026061650589099E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 162 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.9742210350700589E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 163 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3389569714946674E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 164 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7848002509832668E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 165 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.3014357914140646E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 166 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8798219364745137E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 167 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.5119384350347218E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 168 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1911117364936672E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 169 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.9113988170005314E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 170 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6671919400579327E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 171 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4542644866111232E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 172 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2685552608360240E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 173 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1064349436651355E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 174 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.6519792158744622E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 175 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.4199314187571872E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 176 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.3441697168163955E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 177 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.4054317405748407E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 178 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.5880633453853079E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 179 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8743564740050260E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 180 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2514769482693282E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 181 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7089553650559992E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 182 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.2347680090083486E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 183 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.8216762260058204E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 184 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4616531035803746E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 185 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1473489653089928E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 186 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8736234785876604E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 187 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6336487718149328E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 188 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4248602298039259E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 189 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2432166407450040E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 190 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0841216813162191E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 191 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.4526608762635078E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 192 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.2481799168476755E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 193 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.2006844931138403E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 194 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.2793104049774229E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 195 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.4767301804758972E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 196 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7786219425915988E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 197 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.1682213236526877E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 198 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.6374236955794004E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 199 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1654678878112463E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 200 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.7633451082920146E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 201 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.4089619188316647E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 202 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.1042056985720592E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 203 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.8341994589832211E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 204 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5977219547380628E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 205 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3996581671449349E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 206 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2221335055073723E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 207 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0589307208874743E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 208 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2870156009894345E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 1029.0000000000000 + Doing XBO ... + RESIDUE= 0.86889154817299519 + Getting forces ... + Time for GETMDF-GETFORCE 28.000000000000000 + Time getdeltaq 0.0000000000000000 + Time for GETMDF 1080.0000000000000 + LIBCALLS 0 + Time for GETMDF = 0.0000000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -57.413349003576705 3.9229873180935666 38.788288976830600 10.078517633103100 + Writing trajectory into trajectory.xyz ... + HOMO= -3.3677358953713488 LUMO= -3.3573446794907826 + EGAP= 1.0391215880566129E-002 diff --git a/examples/QM/LATTE/log.8Sep22.series.latte.2 b/examples/QM/LATTE/log.8Sep22.series.latte.2 new file mode 100644 index 0000000000..cc981d54e1 --- /dev/null +++ b/examples/QM/LATTE/log.8Sep22.series.latte.2 @@ -0,0 +1,3209 @@ + + # WARNING: variable JOBNAME= is missing. I will use a default value instead ... + # WARNING: variable COORDSFILE= is missing. I will use a default value instead ... + # WARNING: variable OUTFILE= is missing. I will use a default value instead ... + # WARNING: variable VERBOSE= is missing. I will use a default value instead ... + # WARNING: variable MIXER= is missing. I will use a default value instead ... + # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... + # WARNING: variable FREEZE= is missing. I will use a default value instead ... + # WARNING: variable xControl= is missing. I will use a default value instead ... + # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ... + # WARNING: variable PLUSDON= is missing. I will use a default value instead ... + # WARNING: variable GRAPHON= is missing. I will use a default value instead ... + # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ... + # WARNING: variable KERNELTOL= is missing. I will use a default value instead ... + # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ... + # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ... + # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ... + # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ... + # WARNING: variable MAGNETIC= is missing. I will use a default value instead ... + # WARNING: variable LIBINIT= is missing. I will use a default value instead ... + # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ... + # WARNING: variable DOKERNEL= is missing. I will use a default value instead ... + # WARNING: variable DFTBU= is missing. I will use a default value instead ... + # WARNING: variable FAILSAFE= is missing. I will use a default value instead ... + # WARNING: variable READKERNEL= is missing. I will use a default value instead ... + # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ... + + + ############### PARAMETERS USED FOR THIS RUN ################ + # CONTROL{ + # XCONTROL= 1 + # DEBUGON= 0 + # FERMIM= 6 + # CGORLIB= 1 + # NORECS= 5 + # ENTROPYKIND= 1 + # PPOTON= 2 + # VDWON= 0 + # SPINON= 0 + # ELECTRO= 1 + # ELECMETH= 0 + # MAXSCF= 250 + # MINSP2ITER= 22 + # FULLQCONV= 1 + # QITER= 0 + # ORDERNMOL= 0 + # SPARSEON= 0 + # THRESHOLDON= 1 + # FILLINSTOP= 100 + # BLKSZ= 4 + # MSPARSE= 3000 + # LCNON= 0 + # LCNITER= 4 + # RELAX= 0 + # MAXITER= 100 + # MDON= 1 + # PBCON= 1 + # RESTART= 0 + # CHARGE= 0 + # XBO= 1 + # XBODISON= 1 + # XBODISORDER= 5 + # NGPU= 2 + # KON= 0 + # COMPFORCE= 1 + # DOSFIT= 0 + # INTS2FIT= 1 + # NFITSTEP= 5000 + # QFIT= 0 + # PPFITON= 0 + # ALLFITON= 0 + # PPSTEP= 500 + # BISTEP= 500 + # PP2FIT= 2 + # BINT2FIT= 6 + # PPNMOL= 10 + # PPNGEOM= 200 + # PARREP= 0 + # VERBOSE= 1 + # MIXER= 0 + # RESTARTLIB= 0 + # FREEZE= 0 + # xControl= -1 + # KERNELSCHEME= 0 + # PLUSDON= 0 + # GRAPHON= 0 + # GRAPH_NPARTS= 4 + # CGTOL= 9.9999999999999995E-007 + # KBT= 1.0000000000000000 + # SPINTOL= 1.0000000000000000E-004 + # ELEC_ETOL= 1.0000000000000000E-003 + # ELEC_QTOL= 9.9999999999999998E-013 + # COULACC= 9.9999999999999995E-007 + # COULCUT= -500.00000000000000 + # COULR1= 500.00000000000000 + # BREAKTOL= 9.9999999999999998E-013 + # QMIX= 5.0000000000000003E-002 + # SPINMIX= 0.25000000000000000 + # MDMIX= 0.25000000000000000 + # NUMTHRESH= 9.9999999999999995E-007 + # CHTOL= 1.0000000000000000E-002 + # SKIN= 1.0000000000000000 + # RLXFTOL= 1.0000000000000000E-003 + # BETA= 1000.0000000000000 + # MCSIGMA= 0.20000000000000001 + # PPBETA= 1000.0000000000000 + # PPSIGMA= 1.0000000000000000E-002 + # ER= 1.0000000000000000 + # KERNELTOL= 0.10000000149011612 + # S_DFTB_U= 0.0000000000000000 + # P_DFTB_U= 0.0000000000000000 + # D_DFTB_U= 0.0000000000000000 + # F_DFTB_U= 0.0000000000000000 + # MAGNETIC= 0.0000000000000000 + # JOBNAME=MyJob + # BASISTYPE=NONORTHO + # SP2CONV=REL + # RELAXTYPE=SD + # PARAMPATH=./ + # COORDSFILE=./bl/inputblock.dat + # SCLTYPE=TABLE + # OUTFILE=log.latte + # LIBINIT= F + # STOPATMAXSCF= F + # DOKERNEL= F + # DFTBU= F + # FAILSAFE= F + # READKERNEL= F + # SAVEKERNEL= F + # } + + # The log file for latte_lib + + # LATTE started at : 11:20 on 9/ 8/2022 + Lattice vectors: + a= 16.199993550640635 0.0000000000000000 0.0000000000000000 + b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + 238.05078000000000 + 15.994915000000001 + 15.994915000000001 + 238.05078000000000 + 15.994915000000001 + 15.994915000000001 + 238.05078000000000 + 15.994915000000001 + 15.994915000000001 + #FYI: d or f orbitals detected so we're using the + #slower, general SK expansions + COORDINATE LATTE JUST BEFORE ATOM 4 2.6999989251067720 1.6532725206666514E-016 2.6999989251067724 + Reading ppots from file (if PPOTON >= 1) ... + Getting rho0 ... + + Number of orbitals 63.0000000 + Number of occupied orbitals 27.000000000000000 + Number of electrons 54.000000000000000 + + End of INITIALIZATION + Inside MDON= 1 and RELAXME= 0 ... + Allocating nonorthogonal arrays ... + Allocating XLBO arrays ... + Allocating COULOMB arrays ... + Starting timers ... + Setting up TBMD ... + + # WARNING: variable RSLEVEL= is missing. I will use a default value instead ... + # WARNING: variable DUMMY= is missing. I will use a default value instead ... + + + ############### PARAMETERS USED FOR THIS RUN ################ + # MDCONTROL{ + # MAXITER= 2000 + # UDNEIGH= 1 + # DUMPFREQ= 250 + # RSFREQ= 500 + # WRTFREQ= 1 + # TOINITTEMP5= 1 + # THERMPER= 500 + # THERMRUN= 50000 + # NVTON= 0 + # NPTON= 0 + # AVEPER= 1000 + # SEED= 54 + # SHOCKON= 0 + # SHOCKSTART= 100000 + # SHOCKDIR= 1 + # MDADAPT= 0 + # GETHUG= 0 + # RSLEVEL= 0 + # DT= 0.50000000000000000 + # TEMPERATURE= 1.0000000000000000E-010 + # FRICTION= 1000.0000000000000 + # PTARGET= 0.0000000000000000 + # UPARTICLE= 500.00000000000000 + # USHOCK= -4590.0000000000000 + # C0= 1300.0000000000000 + # E0= -795.72500000000002 + # V0= 896.98486400000002 + # P0= 8.3149000000000001E-002 + # RNDIST=GAUSSIAN + # SEEDINIT=UNIFORM + # NPTTYPE=ISO + # DUMMY= F + # } + + Getting MD forces ... + KON = 0 ... +#WARNING! Eigenvalue of S < 0! + Time get H 17.000000000000000 + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + Time to getrho 1.0000000000000000 + In GETDELTAQ ... + Time getdeltaq 2.0000000000000000 + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 12.453881198982037 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.4449478387232384 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.4257439629866226 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.4373812631088310 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7765075426718644 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2135002498358158 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7695632875921583 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4236823197329458 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1530472733118919 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.93951071024846100 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.76953176167774306 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 0.63311642948136249 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.52284739800170921 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.43315879508242006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 0.35982183942259538 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 0.29958409661603325 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.24991543258704518 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.20882725332514673 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.17474223254625487 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.14639914162015466 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.12278237774130440 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 0.10306909864181946 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.6589077354675359E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.2793868884668989E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.1232881392002225E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.1534629503836360E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.3391921798902278E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6550067072261605E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.0797419920219449E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5957755574853136E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1884086959373272E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8453627331180167E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5563669024492688E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3128199207496083E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1075111783004576E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.3439038141400754E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.8837674441853967E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.6520058725159092E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.6127157508907288E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.7356892742838053E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.9954979193990159E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3707267286970932E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8433336251592056E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3981127627077381E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0222445851365567E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7049182606900803E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4370146066988720E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2108396318577519E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0199004776085818E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.5871690898708941E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.2266263674780618E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.0783169033507001E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.1092584302381283E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.2915973794488416E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6018090626210864E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.0200232060972887E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5294550392174209E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1159253019442659E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7674551994395493E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4739245151207392E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2267830042955730E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0188067155136871E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.4389221305380957E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.1864648566742915E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.0350922078809006E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.8505654880323128E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.6408992216392413E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.6004236545190729E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.5173758591673412E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.3919682990419844E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.2335201138362670E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.0497743291486614E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.8471474335973781E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.6309402729003430E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.4055161715814712E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.1744513658590350E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.9406619724367005E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.7065111610299368E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.4738995423297965E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 4.0000000000000000 + SCF error (MAXDQ) = 5.2443413870562061E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.0190288682583351E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.7988861694769902E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.5846150389827756E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.3767331123212294E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.1756061272546496E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.9814749858813059E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.7944784643362262E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6146722369401196E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.4420448191463393E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.2765308852544806E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1180223822091513E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.9663777979638262E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8214298581019648E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.6829919045456840E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5508631784743052E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.4248331661702593E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3046851650665445E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1901992012129945E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0811543907650609E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9773308422177394E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8785111875585514E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7844817764123277E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6950336192755877E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6099631001131876E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5290725066230415E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 106 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4521704201131413E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 107 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3790719611606050E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 108 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3095989551459297E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 109 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2435799994325869E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 110 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1808504679855503E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 111 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1212524671178059E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 112 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0646347353704400E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 113 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0108525288043957E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 114 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.5976746039561078E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 115 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.1124733352376808E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 116 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.6516594898222721E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 117 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.2140291980392632E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 118 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.7984345839832159E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 119 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.4037817379135618E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 120 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.0290286166008187E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 121 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.6731829896360395E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 122 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.3353003633137561E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 123 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.0144819616914091E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 124 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.7098727314075504E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 125 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.4206594511940764E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 126 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.1460687672255645E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 127 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.8853654465164098E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 128 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.6378506133315511E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 129 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.4028599934797796E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 130 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.1797623373529547E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 131 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.9679578174300900E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 132 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.7668765738851917E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 133 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.5759771708221422E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 134 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3947453328408983E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 135 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.2226925265055328E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 136 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.0593547594159887E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 137 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.9042913608501308E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 138 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7570838003754261E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 139 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.6173346360236494E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 140 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.4846664407052188E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 141 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3587208402009452E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 142 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2391574816538196E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 143 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1256532632962788E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 144 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0179013390242417E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 145 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9156103753248388E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 146 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8185038088702754E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 147 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7263189949767721E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 148 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6388066271799673E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 149 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5557299506419042E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 150 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4768642350171390E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 151 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4019961275257842E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 152 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3309230428859564E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 153 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 1.2634526579402561E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 154 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1994023928485475E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 155 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1385989487910919E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 156 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0808777419768489E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 157 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0260825514807337E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 158 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 9.7406508969832828E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 159 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.2468456103222962E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 160 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.7780729718378581E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 161 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.3330642075551964E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 162 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.9106147543583916E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 163 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.5095811469250151E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 164 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.1288776493094730E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 165 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.7674739367973302E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 166 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.4243913533434949E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 167 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.0987014560698327E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 168 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.7895223459780709E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 169 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.4960172912732475E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 170 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.2173915310316232E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 171 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.9528907819507140E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 172 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.7017990023601186E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 173 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.4634365237161688E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 174 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2371579933586645E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 175 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.0223507935532865E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 176 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.8184333783775060E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 177 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6248538182181989E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 178 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.4410878779755905E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 179 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.2666381821755408E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 180 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1010322965041581E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 181 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.9438219384392283E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 182 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7945815606056357E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 183 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.6529070784597764E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 184 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5184149354817720E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 185 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.3907409607559771E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 186 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2695396351135599E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 187 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1544826900310454E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 188 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0452587201624794E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 189 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9415719376691953E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 190 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8431416404229850E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 191 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7497014515033271E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 192 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6609983333193412E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 193 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 1.5767919991915846E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 194 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4968546990790088E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 195 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4209698906419987E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 196 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3489321404325239E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 197 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2805463478482437E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 198 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2156276019137380E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 199 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1539998878706825E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 200 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0954965357079516E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 201 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0399591099385930E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 202 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.8723707098180569E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 203 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.3718799054620661E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 204 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.8967609390699920E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 205 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.4457291715800409E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 206 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.0175632355405924E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 207 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.6111021596325656E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 208 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.2252496874369854E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 209 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.8589557367104703E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 210 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.5112337632733386E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 211 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.1811386342647268E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 212 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.8677784076088813E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 213 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.5703039625321082E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 214 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.2879112533155137E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 215 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.0198340928453433E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 216 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.7653476387132798E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 217 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.5237626200567149E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 218 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.2944259925903339E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 219 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.0767141329389744E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 220 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.8700400772917476E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 221 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6738445174933076E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 222 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.4875948906609722E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 223 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3107863339765231E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 224 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1429420510598050E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 225 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.9836066506305770E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 226 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8323490552928376E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 227 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.6887606474623738E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 228 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.5524506064300567E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 229 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4230507822409209E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 230 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3002108662240062E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 231 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1835990016150220E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 232 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0728991190210877E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 233 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9678121243593694E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 234 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8680518576452698E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 235 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7733473467451688E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 236 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6834458160808197E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 237 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5981018175459383E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 238 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5170839251510415E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 239 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4401729808710684E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 240 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3671631493572534E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 241 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2978526031659499E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 242 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2320562681189529E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 243 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1695958312962773E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 244 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1103007402368803E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 245 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0540132322489626E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 246 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0005781758692933E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 247 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.4985328491503651E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 248 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.0169961497466034E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 249 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.5598722554536266E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 250 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.1259224904428606E-009 SCF Tol = 9.9999999999999998E-013 + # WARNING - the SCF procedure has not converged + # to the tolerances defined in TBparam/control.in + # Continuing anyway, but be very careful... + Time for GETMDF-QNEUTRAL QCONSISTENCY 3264.0000000000000 + Doing XBO ... + RESIDUE= 0.98244053480015747 + Getting forces ... + Time for GETMDF-GETFORCE 24.000000000000000 + Time getdeltaq 4.0000000000000000 + Time for GETMDF 3309.0000000000000 + LIBCALLS 0 + Time for GETMDF = 0.0000000000000000 + Energy Components (TRRHOH, EREP, ENTE, ECOUL) -47.023784222402710 4.6131731895515546 26.932297894541616 8.8128005003688745 + Writing trajectory into trajectory.xyz ... + HOMO= -7.4093576649023412 LUMO= -5.8071188897935277 + EGAP= 1.6022387751088134 + + # WARNING: variable JOBNAME= is missing. I will use a default value instead ... + # WARNING: variable COORDSFILE= is missing. I will use a default value instead ... + # WARNING: variable OUTFILE= is missing. I will use a default value instead ... + # WARNING: variable VERBOSE= is missing. I will use a default value instead ... + # WARNING: variable MIXER= is missing. I will use a default value instead ... + # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... + # WARNING: variable FREEZE= is missing. I will use a default value instead ... + # WARNING: variable xControl= is missing. I will use a default value instead ... + # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ... + # WARNING: variable PLUSDON= is missing. I will use a default value instead ... + # WARNING: variable GRAPHON= is missing. I will use a default value instead ... + # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ... + # WARNING: variable KERNELTOL= is missing. I will use a default value instead ... + # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ... + # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ... + # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ... + # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ... + # WARNING: variable MAGNETIC= is missing. I will use a default value instead ... + # WARNING: variable LIBINIT= is missing. I will use a default value instead ... + # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ... + # WARNING: variable DOKERNEL= is missing. I will use a default value instead ... + # WARNING: variable DFTBU= is missing. I will use a default value instead ... + # WARNING: variable FAILSAFE= is missing. I will use a default value instead ... + # WARNING: variable READKERNEL= is missing. I will use a default value instead ... + # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ... + + + ############### PARAMETERS USED FOR THIS RUN ################ + # CONTROL{ + # XCONTROL= 1 + # DEBUGON= 0 + # FERMIM= 6 + # CGORLIB= 1 + # NORECS= 5 + # ENTROPYKIND= 1 + # PPOTON= 2 + # VDWON= 0 + # SPINON= 0 + # ELECTRO= 1 + # ELECMETH= 0 + # MAXSCF= 250 + # MINSP2ITER= 22 + # FULLQCONV= 1 + # QITER= 0 + # ORDERNMOL= 0 + # SPARSEON= 0 + # THRESHOLDON= 1 + # FILLINSTOP= 100 + # BLKSZ= 4 + # MSPARSE= 3000 + # LCNON= 0 + # LCNITER= 4 + # RELAX= 0 + # MAXITER= 100 + # MDON= 1 + # PBCON= 1 + # RESTART= 0 + # CHARGE= 0 + # XBO= 1 + # XBODISON= 1 + # XBODISORDER= 5 + # NGPU= 2 + # KON= 0 + # COMPFORCE= 1 + # DOSFIT= 0 + # INTS2FIT= 1 + # NFITSTEP= 5000 + # QFIT= 0 + # PPFITON= 0 + # ALLFITON= 0 + # PPSTEP= 500 + # BISTEP= 500 + # PP2FIT= 2 + # BINT2FIT= 6 + # PPNMOL= 10 + # PPNGEOM= 200 + # PARREP= 0 + # VERBOSE= 1 + # MIXER= 0 + # RESTARTLIB= 0 + # FREEZE= 0 + # xControl= -1 + # KERNELSCHEME= 0 + # PLUSDON= 0 + # GRAPHON= 0 + # GRAPH_NPARTS= 4 + # CGTOL= 9.9999999999999995E-007 + # KBT= 1.0000000000000000 + # SPINTOL= 1.0000000000000000E-004 + # ELEC_ETOL= 1.0000000000000000E-003 + # ELEC_QTOL= 9.9999999999999998E-013 + # COULACC= 9.9999999999999995E-007 + # COULCUT= -500.00000000000000 + # COULR1= 500.00000000000000 + # BREAKTOL= 9.9999999999999998E-013 + # QMIX= 5.0000000000000003E-002 + # SPINMIX= 0.25000000000000000 + # MDMIX= 0.25000000000000000 + # NUMTHRESH= 9.9999999999999995E-007 + # CHTOL= 1.0000000000000000E-002 + # SKIN= 1.0000000000000000 + # RLXFTOL= 1.0000000000000000E-003 + # BETA= 1000.0000000000000 + # MCSIGMA= 0.20000000000000001 + # PPBETA= 1000.0000000000000 + # PPSIGMA= 1.0000000000000000E-002 + # ER= 1.0000000000000000 + # KERNELTOL= 0.10000000149011612 + # S_DFTB_U= 0.0000000000000000 + # P_DFTB_U= 0.0000000000000000 + # D_DFTB_U= 0.0000000000000000 + # F_DFTB_U= 0.0000000000000000 + # MAGNETIC= 0.0000000000000000 + # JOBNAME=MyJob + # BASISTYPE=NONORTHO + # SP2CONV=REL + # RELAXTYPE=SD + # PARAMPATH=./ + # COORDSFILE=./bl/inputblock.dat + # SCLTYPE=TABLE + # OUTFILE=log.latte + # LIBINIT= F + # STOPATMAXSCF= F + # DOKERNEL= F + # DFTBU= F + # FAILSAFE= F + # READKERNEL= F + # SAVEKERNEL= F + # } + + # The log file for latte_lib + + # LATTE started at : 11:20 on 9/ 8/2022 + Lattice vectors: + a= 10.799995700427090 0.0000000000000000 0.0000000000000000 + b= 6.6130900826666056E-016 10.799995700427090 0.0000000000000000 + c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448 + + 238.05078000000000 + 15.994915000000001 + 15.994915000000001 + 238.05078000000000 + 15.994915000000001 + 15.994915000000001 + 238.05078000000000 + 15.994915000000001 + 15.994915000000001 + 238.05078000000000 + 15.994915000000001 + 15.994915000000001 + #FYI: d or f orbitals detected so we're using the + #slower, general SK expansions + COORDINATE LATTE JUST BEFORE ATOM 4 5.3999978502135448 8.0999967753203173 2.6999989251067724 + Reading ppots from file (if PPOTON >= 1) ... + Getting rho0 ... + + Number of orbitals 84.0000000 + Number of occupied orbitals 36.000000000000000 + Number of electrons 72.000000000000000 + + End of INITIALIZATION + Inside MDON= 1 and RELAXME= 0 ... + Allocating nonorthogonal arrays ... + Allocating XLBO arrays ... + Allocating COULOMB arrays ... + Starting timers ... + Setting up TBMD ... + + # WARNING: variable RSLEVEL= is missing. I will use a default value instead ... + # WARNING: variable DUMMY= is missing. I will use a default value instead ... + + + ############### PARAMETERS USED FOR THIS RUN ################ + # MDCONTROL{ + # MAXITER= 2000 + # UDNEIGH= 1 + # DUMPFREQ= 250 + # RSFREQ= 500 + # WRTFREQ= 1 + # TOINITTEMP5= 1 + # THERMPER= 500 + # THERMRUN= 50000 + # NVTON= 0 + # NPTON= 0 + # AVEPER= 1000 + # SEED= 54 + # SHOCKON= 0 + # SHOCKSTART= 100000 + # SHOCKDIR= 1 + # MDADAPT= 0 + # GETHUG= 0 + # RSLEVEL= 0 + # DT= 0.50000000000000000 + # TEMPERATURE= 1.0000000000000000E-010 + # FRICTION= 1000.0000000000000 + # PTARGET= 0.0000000000000000 + # UPARTICLE= 500.00000000000000 + # USHOCK= -4590.0000000000000 + # C0= 1300.0000000000000 + # E0= -795.72500000000002 + # V0= 896.98486400000002 + # P0= 8.3149000000000001E-002 + # RNDIST=GAUSSIAN + # SEEDINIT=UNIFORM + # NPTTYPE=ISO + # DUMMY= F + # } + + Getting MD forces ... + KON = 0 ... + Time get H 14.000000000000000 + Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000 + Doing QCONSISTENCY ... + Time to getrho 3.0000000000000000 + In GETDELTAQ ... + Time getdeltaq 2.0000000000000000 + SCF ITER = 1 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 20.368074248021362 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 2 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 12.513350295972904 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 3 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 10.446431652343842 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 4 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.0531779884965102 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 5 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.7113220799851714 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 6 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1078300025722663 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 7 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1809136393264730 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 8 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6101480403557502 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 9 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2300058161158001 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 10 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.96258548749112216 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 11 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.76702173986956379 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 12 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.61981015851032528 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 13 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 4.0000000000000000 + SCF error (MAXDQ) = 0.50647404547650132 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 14 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.41762944842406458 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 15 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.34694824562792315 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 16 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.29002491276008402 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 17 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.24370981790484136 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 18 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.20569943356355758 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.17427544040246135 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 20 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.14813369058330217 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 21 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 0.12626921781571987 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 22 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 0.10789718037454321 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.2397397367701917E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 24 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.9274709433721169E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 25 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.8130161850120219E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 26 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.8742889275676502E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 27 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.1183741853561004E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.4606018727666563E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 29 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.8880082294190821E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3893964086581962E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 31 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.9550828341010527E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 32 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5766827833547667E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 33 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2469285823723983E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9595149940235035E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 35 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.7089673624502089E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 36 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4905288677610207E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 37 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3000638873840509E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1339749800873600E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.8913143016911009E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 40 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.6280763230683899E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 41 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.5262987750734922E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.5653033022439189E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.7270717570879759E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.9959007305420133E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.3581017934027910E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 4.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.8017411872934836E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 4.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.3164136130040545E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8930455295375079E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5237240238078495E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 50 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2015478595177607E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9204977807620871E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 52 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6753235439396219E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.4614454929123832E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 4.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2748687848287421E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 55 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 4.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1121086256262736E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.7012509113580947E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 8.4626629687323263E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.3821884115299330E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.4396458689619518E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.6174296783184641E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.9001811123172700E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.2745015999889890E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.7287025676435714E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.2525872150501733E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8372601477955062E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.4749613042451823E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1589210748662602E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8832339102448081E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6427480550507134E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4329693523285059E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 71 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2499773205354447E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 72 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0903519399951822E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.5110977991419432E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.2964827574860678E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 7.2369711728748065E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.3127583971644974E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.5065682569410690E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.8033303020944551E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.1898982384713790E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6548042899875455E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 81 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1880449186671989E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7808938961149110E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 83 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.4257392252868826E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1159408903126398E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.8457067485266876E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6099842856442947E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 87 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4043661740736901E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2250078947895204E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 89 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0685558674450313E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.3208477045525484E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.1304285560745981E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.0920423840270530E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 93 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.1862729447970111E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 94 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.3961835450033746E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.7070004557392409E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.1058366455626327E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.5814508868581285E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.1240375857333191E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7250433852765710E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3770073387385793E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0734213104223187E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8086083592994129E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5776165548375687E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3761263927269951E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2003700474716439E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 106 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0470608747814580E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 107 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.1333200435972373E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 108 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.9668270080990311E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 109 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.9493159904343571E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 110 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.0617596675527352E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 111 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.2875602696289548E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 112 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.6122403618564789E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 113 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.0231710707328006E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 114 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.5093368178085171E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 115 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.0611286272463900E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 116 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.6701650213123429E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 117 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.3291346618048436E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 118 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.0316602500347614E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 119 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7721788403424199E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 120 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5458381164012991E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 121 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3484053706935839E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 122 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1761884821659407E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 123 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0259668725698390E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 124 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.9493138677454454E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 125 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.8063170816378147E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 126 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.8093008454006565E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 127 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.9396246365750471E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 128 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.1810210122127387E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 129 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.5193062181425603E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 130 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.9421046205134758E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 131 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.4386231306804405E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 132 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.9994448702552745E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 133 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.6163590960415206E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 134 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2821997514022030E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 135 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9907196446844466E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 136 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7364669702146784E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 137 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.5146865095516659E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 138 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3212321681166372E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 139 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1524862508771605E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 140 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0052910059954456E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 141 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.7689577821237208E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 142 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 4.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.6490002109963484E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 143 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.6720790004026753E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 144 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.8199263186509143E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 145 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.0765983639067258E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 146 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.4282324473954304E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 147 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.8626543075181985E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 148 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3693247081245659E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 149 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.9390010425345281E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 150 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5636329725742257E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 151 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.2362030005496081E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 152 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9505990156432063E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 153 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.7014676334525802E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 154 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4841657902664451E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 155 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2945998717484031E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 156 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1292552448693982E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 157 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.8503338819000419E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 158 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.5921980641501250E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 159 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.4948902639704329E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 160 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.5375982405413424E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 161 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.7026061650589099E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 162 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.9742210350700589E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 163 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.3389569714946674E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 164 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.7848002509832668E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 165 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.3014357914140646E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 166 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8798219364745137E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 167 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.5119384350347218E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 168 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1911117364936672E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 169 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.9113988170005314E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 170 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6671919400579327E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 171 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4542644866111232E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 172 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2685552608360240E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 173 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1064349436651355E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 174 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.6519792158744622E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 175 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.4199314187571872E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 176 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.3441697168163955E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 177 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.4054317405748407E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 178 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.5880633453853079E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 179 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.8743564740050260E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 180 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.2514769482693282E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 181 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.7089553650559992E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 182 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.2347680090083486E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 183 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.8216762260058204E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 184 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.4616531035803746E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 185 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1473489653089928E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 186 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8736234785876604E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 187 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.6336487718149328E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 188 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4248602298039259E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 189 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2432166407450040E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 190 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.0841216813162191E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 191 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.4526608762635078E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 192 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.2481799168476755E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 193 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.2006844931138403E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 194 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 6.2793104049774229E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 195 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.4767301804758972E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 196 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.7786219425915988E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 197 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 4.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.1682213236526877E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 198 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.6374236955794004E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 199 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1654678878112463E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 200 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7633451082920146E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 201 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.4089619188316647E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 202 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 4.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.1042056985720592E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 203 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.8341994589832211E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 204 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 1.5977219547380628E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 205 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3996581671449349E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 206 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2221335055073723E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 207 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0589307208874743E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 208 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 3.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 9.2870156009894345E-013 SCF Tol = 9.9999999999999998E-013 + Time for GETMDF-QNEUTRAL QCONSISTENCY 3248.0000000000000 + Doing XBO ... + RESIDUE= 0.86889154817299519 + Getting forces ... + Time for GETMDF-GETFORCE 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 From 0c7887f4db2bfe21f928322193f2085f371a1336 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 8 Sep 2022 13:06:09 -0600 Subject: [PATCH 53/71] add check for triclinic box compatibility --- examples/QM/LATTE/README | 11 ++++++++++- examples/QM/README | 3 +++ src/MDI/mdi_engine.cpp | 10 +++++++++- 3 files changed, 22 insertions(+), 2 deletions(-) diff --git a/examples/QM/LATTE/README b/examples/QM/LATTE/README index baf301b9c6..a2a835eb41 100644 --- a/examples/QM/LATTE/README +++ b/examples/QM/LATTE/README @@ -80,7 +80,16 @@ However, you can use OpenMP with LATTE. To do this you need to build LATTE with OpenMP support by editing the makefile.CHOICES file to include -fopenmp with FFLAGS and LINKFLAGS. Also -lapack and -lblas need to be added to LIB, and those libraries must be available on your -system. At run time, ... +system. For best performance you should also build LATTE with its +PROGRESS and BML libraries. Building those libs is more complex, +see details here: + +https://github.com/lanl/LATTE_SUPER/tree/allMachines/Laptop + +At run time, you need to also first set an environment variable for +the number of OpenMP threads to use, e.g. + +% export OMP_NUM_THREADS=12 By default LATTE reads the latte.in file for its parameters. That file specifies other files LATTE will read. With MDI, the driver code diff --git a/examples/QM/README b/examples/QM/README index 5966097c46..6028d2be8d 100644 --- a/examples/QM/README +++ b/examples/QM/README @@ -13,6 +13,9 @@ Quantum Espresso (QE) = DFT code for materials modeling DFT-FE = real-space DFT code from U Michigan https://github.com/dftfeDevelopers/dftfe +INQ = DFT code from LLNL + https://github.com/LLNL/inq + NWChem = computational chemistry code from PNNL focus here is on DFT portion of NWChem https://www.nwchem-sw.org diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp index e9f8b0651d..c1faf08152 100644 --- a/src/MDI/mdi_engine.cpp +++ b/src/MDI/mdi_engine.cpp @@ -1160,9 +1160,17 @@ void MDIEngine::receive_cell() for (int icell = 0; icell < 9; icell++) sys_cell[icell] *= mdi2lmp_length; // error check that edge vectors match LAMMPS triclinic requirement + // 3,7,6 = xy, yz, xz tilt factors if (sys_cell[1] != 0.0 || sys_cell[2] != 0.0 || sys_cell[5] != 0.0) - error->all(FLERR, "MDI: Received cell edges are not LAMMPS compatible"); + error->all(FLERR, + "MDI: Received cell edges are not an upper triangular matrix"); + + if (sys_cell[3] != 0.0 || sys_cell[7] != 0.0 || sys_cell[6] != 0.0) + if (!domain->triclinic) + error->all(FLERR, + "MDI: Received cell edges are for a triclinic box, " + "but LAMMPS is using an orthogonal box"); } /* ---------------------------------------------------------------------- From 1fe8354c20c2c0a102b5eba97e43eb3be46415d3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Sep 2022 21:46:13 -0400 Subject: [PATCH 54/71] must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list --- src/DIELECTRIC/pair_coul_cut_dielectric.cpp | 1 + src/DIELECTRIC/pair_coul_long_dielectric.cpp | 1 + src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp | 1 + src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp | 1 + src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp | 1 + src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp | 1 + src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp | 1 + .../force-styles/tests/mol-pair-coul_cut_dielectric.yaml | 6 +++--- .../force-styles/tests/mol-pair-coul_long_dielectric.yaml | 6 +++--- .../force-styles/tests/mol-pair-coul_table_dielectric.yaml | 6 +++--- .../tests/mol-pair-lj_cut_coul_cut_dielectric.yaml | 6 +++--- .../tests/mol-pair-lj_cut_coul_debye_dielectric.yaml | 6 +++--- .../tests/mol-pair-lj_cut_coul_long_dielectric.yaml | 6 +++--- .../tests/mol-pair-lj_cut_coul_msm_dielectric.yaml | 6 +++--- .../tests/mol-pair-lj_cut_coul_table_dielectric.yaml | 6 +++--- .../tests/mol-pair-lj_long_coul_long_dielectric.yaml | 6 +++--- 16 files changed, 34 insertions(+), 27 deletions(-) diff --git a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp index e9e549b66a..912f0fd2e5 100644 --- a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp +++ b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp @@ -38,6 +38,7 @@ static constexpr double EPSILON = 1.0e-6; PairCoulCutDielectric::PairCoulCutDielectric(LAMMPS *_lmp) : PairCoulCut(_lmp), efield(nullptr) { nmax = 0; + no_virial_fdotr_compute = 1; } /* ---------------------------------------------------------------------- */ diff --git a/src/DIELECTRIC/pair_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_coul_long_dielectric.cpp index 62f2a978be..32b6e34360 100644 --- a/src/DIELECTRIC/pair_coul_long_dielectric.cpp +++ b/src/DIELECTRIC/pair_coul_long_dielectric.cpp @@ -41,6 +41,7 @@ PairCoulLongDielectric::PairCoulLongDielectric(LAMMPS *_lmp) : { nmax = 0; single_enable = 0; + no_virial_fdotr_compute = 1; } /* ---------------------------------------------------------------------- */ diff --git a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp index 427785d929..ac4e470ff7 100644 --- a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp +++ b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp @@ -40,6 +40,7 @@ PairLJCutCoulCutDielectric::PairLJCutCoulCutDielectric(LAMMPS *_lmp) : PairLJCut efield = nullptr; epot = nullptr; nmax = 0; + no_virial_fdotr_compute = 1; } /* ---------------------------------------------------------------------- */ diff --git a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp index 42e6b1b5d8..46b032a369 100644 --- a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp +++ b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp @@ -40,6 +40,7 @@ PairLJCutCoulDebyeDielectric::PairLJCutCoulDebyeDielectric(LAMMPS *_lmp) : PairL efield = nullptr; epot = nullptr; nmax = 0; + no_virial_fdotr_compute = 1; } /* ---------------------------------------------------------------------- */ diff --git a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp index 70958db439..2bd02b500e 100644 --- a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp +++ b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp @@ -45,6 +45,7 @@ PairLJCutCoulLongDielectric::PairLJCutCoulLongDielectric(LAMMPS *_lmp) : PairLJC efield = nullptr; epot = nullptr; nmax = 0; + no_virial_fdotr_compute = 1; } /* ---------------------------------------------------------------------- */ diff --git a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp index 24c669d091..d5cedd7713 100644 --- a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp +++ b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp @@ -47,6 +47,7 @@ PairLJCutCoulMSMDielectric::PairLJCutCoulMSMDielectric(LAMMPS *_lmp) : PairLJCut nmax = 0; ftmp = nullptr; efield = nullptr; + no_virial_fdotr_compute = 1; } /* ---------------------------------------------------------------------- */ diff --git a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp index af75baf68b..189bc78f20 100644 --- a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp +++ b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp @@ -45,6 +45,7 @@ PairLJLongCoulLongDielectric::PairLJLongCoulLongDielectric(LAMMPS *_lmp) : PairL efield = nullptr; epot = nullptr; nmax = 0; + no_virial_fdotr_compute = 1; } /* ---------------------------------------------------------------------- diff --git a/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml index 57e65439f0..015f1efbf9 100644 --- a/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 26 05:35:35 2022 +date_generated: Thu Sep 8 21:41:39 2022 epsilon: 1e-13 skip_tests: single prerequisites: ! | @@ -24,7 +24,7 @@ natoms: 29 init_vdwl: 0 init_coul: -1.6270720580997668 init_stress: ! |- - -3.5713714207793740e-01 -2.8078935505683300e-01 -9.8914556096499673e-01 -7.2262043240913010e-02 -1.2264220430160128e-01 4.5748472823212968e-02 + -3.5713714207793729e-01 -2.8078935505683300e-01 -9.8914556096499540e-01 -7.2262043240912760e-02 -1.2264220430160169e-01 4.5748472823212760e-02 init_forces: ! |2 1 3.8969278764694713e-02 -1.0246334132546393e-03 7.4206330179761026e-03 2 -2.1134174221232802e-03 -6.0261871118319515e-02 -2.3235613173165380e-02 @@ -58,7 +58,7 @@ init_forces: ! |2 run_vdwl: 0 run_coul: -1.6279844338440619 run_stress: ! |- - -3.5884511139918063e-01 -2.8085342226235194e-01 -9.8828590018252904e-01 -7.2896447086299665e-02 -1.2402649890512296e-01 4.4478009742746086e-02 + -3.5884511139918035e-01 -2.8085342226235216e-01 -9.8828590018253004e-01 -7.2896447086299526e-02 -1.2402649890512313e-01 4.4478009742746190e-02 run_forces: ! |2 1 3.8998940510124883e-02 -9.9335721351631948e-04 7.5194893057167547e-03 2 -2.2500451368359410e-03 -6.0307993251300165e-02 -2.3308919513993949e-02 diff --git a/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml index 24bca48cbc..1233db733a 100644 --- a/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 26 05:35:35 2022 +date_generated: Thu Sep 8 21:41:39 2022 epsilon: 2e-13 skip_tests: single prerequisites: ! | @@ -24,7 +24,7 @@ natoms: 29 init_vdwl: 0 init_coul: -14.708394739954706 init_stress: ! |- - -4.4682500146741150e-01 -8.6047509216713802e-01 -6.4553825218803396e-01 1.0922786061031881e-01 -7.4123098855941677e-02 1.7858417444213548e-01 + -4.4682500146741194e-01 -8.6047509216713802e-01 -6.4553825218803351e-01 1.0922786061031881e-01 -7.4123098855942093e-02 1.7858417444213537e-01 init_forces: ! |2 1 4.0718617791585518e-02 -8.6848060265624916e-03 1.2223963574482556e-02 2 -1.7228891831671828e-03 -5.6139418436589497e-02 -2.6106954349556590e-02 @@ -58,7 +58,7 @@ init_forces: ! |2 run_vdwl: 0 run_coul: -14.71783473652635 run_stress: ! |- - -4.4852030899131468e-01 -8.6065441058496217e-01 -6.4453725069726198e-01 1.0854806534578959e-01 -7.5572045511376917e-02 1.7722268039484407e-01 + -4.4852030899131456e-01 -8.6065441058496228e-01 -6.4453725069726231e-01 1.0854806534578959e-01 -7.5572045511377264e-02 1.7722268039484423e-01 run_forces: ! |2 1 4.0736613047264239e-02 -8.6547341993472946e-03 1.2288479044148651e-02 2 -1.8514036124753566e-03 -5.6185726479472987e-02 -2.6160589740846667e-02 diff --git a/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml index 6392e1bd98..52fb0dd450 100644 --- a/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 26 05:35:35 2022 +date_generated: Thu Sep 8 21:41:39 2022 epsilon: 2e-13 skip_tests: single prerequisites: ! | @@ -24,7 +24,7 @@ natoms: 29 init_vdwl: 0 init_coul: -14.7083948637962 init_stress: ! |- - -4.4682508269949711e-01 -8.6047516792273337e-01 -6.4553822845944653e-01 1.0922781028842499e-01 -7.4123017150187404e-02 1.7858412765344503e-01 + -4.4682508269949750e-01 -8.6047516792273226e-01 -6.4553822845944708e-01 1.0922781028842514e-01 -7.4123017150187639e-02 1.7858412765344514e-01 init_forces: ! |2 1 4.0718629303545417e-02 -8.6848345072482007e-03 1.2223950255874087e-02 2 -1.7228790059020203e-03 -5.6139396158228994e-02 -2.6106974211598740e-02 @@ -58,7 +58,7 @@ init_forces: ! |2 run_vdwl: 0 run_coul: -14.717834907673769 run_stress: ! |- - -4.4852039779927910e-01 -8.6065450321623227e-01 -6.4453713992354955e-01 1.0854804314076133e-01 -7.5571991730931015e-02 1.7722268826576129e-01 + -4.4852039779927888e-01 -8.6065450321623260e-01 -6.4453713992355122e-01 1.0854804314076144e-01 -7.5571991730931154e-02 1.7722268826576132e-01 run_forces: ! |2 1 4.0736628521230313e-02 -8.6547654533287149e-03 1.2288478820629799e-02 2 -1.8513991613052123e-03 -5.6185711375212923e-02 -2.6160612540236296e-02 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml index a7c870f715..55ac82e21d 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 26 05:35:35 2022 +date_generated: Thu Sep 8 21:41:39 2022 epsilon: 2e-13 skip_tests: single prerequisites: ! | @@ -26,7 +26,7 @@ natoms: 29 init_vdwl: 749.2372261744107 init_coul: -2.2172971529979915 init_stress: ! |2- - 2.1789192047888478e+03 2.1983835289983535e+03 4.6649142105125075e+03 -7.5957971667789798e+02 2.4613875798212753e+01 6.6661752907962341e+02 + 2.1789192047888469e+03 2.1981451110187290e+03 4.6643993475530497e+03 -7.5957971667789900e+02 2.4613875798211151e+01 6.6657375281113514e+02 init_forces: ! |2 1 -2.3294420995765872e+01 2.6994465150249829e+02 3.3273569913923376e+02 2 1.5829093411789319e+02 1.3021228374705882e+02 -1.8632945386356391e+02 @@ -60,7 +60,7 @@ init_forces: ! |2 run_vdwl: 719.4458960925226 run_coul: -2.2156577501695 run_stress: ! |2- - 2.1325579099546176e+03 2.1542650125586251e+03 4.3971837937097562e+03 -7.3874465321305388e+02 4.1609142199222184e+01 6.2797707893710958e+02 + 2.1325579099546162e+03 2.1540265268193689e+03 4.3966693260214452e+03 -7.3874465321305490e+02 4.1609142199223399e+01 6.2793323789270698e+02 run_forces: ! |2 1 -2.0260531951381804e+01 2.6686052784433116e+02 3.2359555220480814e+02 2 1.5299170089009351e+02 1.2592759290794491e+02 -1.7964598235350664e+02 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml index 3d1171bd2f..f22955f0fb 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 26 05:35:35 2022 +date_generated: Thu Sep 8 21:41:39 2022 epsilon: 5e-14 skip_tests: single prerequisites: ! | @@ -26,7 +26,7 @@ natoms: 29 init_vdwl: 749.2372261744107 init_coul: -0.453841549211297 init_stress: ! |2- - 2.1790428027393864e+03 2.1985673111225965e+03 4.6649946116134061e+03 -7.5966836897522296e+02 2.4669597896456729e+01 6.6656390314795749e+02 + 2.1790428027393882e+03 2.1985671135552925e+03 4.6649942248548887e+03 -7.5966836897522398e+02 2.4669597896455837e+01 6.6656388121858902e+02 init_forces: ! |2 1 -2.3307229383266996e+01 2.6995776712265945e+02 3.3270161124718533e+02 2 1.5826349417165275e+02 1.3023112365488237e+02 -1.8627245039605054e+02 @@ -60,7 +60,7 @@ init_forces: ! |2 run_vdwl: 719.4454512689834 run_coul: -0.4523971147852765 run_stress: ! |2- - 2.1326803818980479e+03 2.1544487279657633e+03 4.3972610198322627e+03 -7.3883316594752262e+02 4.1663294159898854e+01 6.2792366267583293e+02 + 2.1326803818980484e+03 2.1544485300669253e+03 4.3972606339552049e+03 -7.3883316594752330e+02 4.1663294159898385e+01 6.2792364063903528e+02 run_forces: ! |2 1 -2.0274215780044702e+01 2.6687309856417193e+02 3.2356233345725599e+02 2 1.5296509276086505e+02 1.2594701888239310e+02 -1.7958977746082724e+02 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml index cdff57e729..fa28fd5552 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 26 05:35:35 2022 +date_generated: Thu Sep 8 21:41:39 2022 epsilon: 7.5e-14 skip_tests: single prerequisites: ! | @@ -31,7 +31,7 @@ natoms: 29 init_vdwl: 749.2383389865666 init_coul: -14.708394739954706 init_stress: ! |2- - 2.1789400433718470e+03 2.1980397146355749e+03 4.6647550140640496e+03 -7.5945564545716627e+02 2.4676533122149131e+01 6.6669814022299795e+02 + 2.1789400433718447e+03 2.1980397146355758e+03 4.6647550140640560e+03 -7.5945564545716536e+02 2.4676533122150420e+01 6.6669814022299647e+02 init_forces: ! |2 1 -2.3292588777246699e+01 2.6993731751639575e+02 3.3274039468449547e+02 2 1.5828382345778670e+02 1.3019394915153933e+02 -1.8632293060130323e+02 @@ -65,7 +65,7 @@ init_forces: ! |2 run_vdwl: 719.4470396574956 run_coul: -14.67912401921343 run_stress: ! |2- - 2.1325789705936331e+03 2.1539215471342845e+03 4.3970250900481042e+03 -7.3862011690601412e+02 4.1671588676557640e+01 6.2805766457360596e+02 + 2.1325789705936336e+03 2.1539215471342850e+03 4.3970250900481115e+03 -7.3862011690601435e+02 4.1671588676557725e+01 6.2805766457360482e+02 run_forces: ! |2 1 -2.0258938197728771e+01 2.6685302382619051e+02 3.2360054172956171e+02 2 1.5298485030216648e+02 1.2590948224095322e+02 -1.7963975334499048e+02 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml index 05286d5c3e..6b55c8783b 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 26 05:35:35 2022 +date_generated: Thu Sep 8 21:41:39 2022 epsilon: 7.5e-14 skip_tests: gpu single prerequisites: ! | @@ -32,7 +32,7 @@ natoms: 29 init_vdwl: 749.2346094132243 init_coul: -14.706914690233697 init_stress: ! |2- - 2.1789612031842807e+03 2.1981152381312972e+03 4.6646680277585247e+03 -7.5946779142985656e+02 2.4645422189075937e+01 6.6671392029405706e+02 + 2.1789604565899708e+03 2.1980919499627157e+03 4.6646477918383953e+03 -7.5946835675893374e+02 2.4645973885972793e+01 6.6671172171793467e+02 init_forces: ! |2 1 -2.3293036641030355e+01 2.6994009662099148e+02 3.3273967774089687e+02 2 1.5828456542677557e+02 1.3019548569092080e+02 -1.8632394391624678e+02 @@ -66,7 +66,7 @@ init_forces: ! |2 run_vdwl: 719.4432950773695 run_coul: -14.677691617615784 run_stress: ! |2- - 2.1325998460373276e+03 2.1539968508015713e+03 4.3969380677052832e+03 -7.3863226882661615e+02 4.1640490950223843e+01 6.2807365617309108e+02 + 2.1325991142348348e+03 2.1539735638063876e+03 4.3969179363860712e+03 -7.3863283556009901e+02 4.1641056200069123e+01 6.2807144554279864e+02 run_forces: ! |2 1 -2.0259372193237134e+01 2.6685579767770241e+02 3.2359978985813552e+02 2 1.5298556885115576e+02 1.2591099934752508e+02 -1.7964073866086045e+02 diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml index 47c0ea3e82..043097bc32 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 26 05:35:35 2022 +date_generated: Thu Sep 8 21:41:39 2022 epsilon: 7.5e-14 skip_tests: single prerequisites: ! | @@ -31,7 +31,7 @@ natoms: 29 init_vdwl: 749.2383389865666 init_coul: -14.7083948637962 init_stress: ! |2- - 2.1789400432906150e+03 2.1980397145598190e+03 4.6647550140877775e+03 -7.5945564550748713e+02 2.4676533203855477e+01 6.6669814017620854e+02 + 2.1789400432906150e+03 2.1980397145598195e+03 4.6647550140877756e+03 -7.5945564550748588e+02 2.4676533203856106e+01 6.6669814017620774e+02 init_forces: ! |2 1 -2.3292588765734763e+01 2.6993731748791504e+02 3.3274039467117694e+02 2 1.5828382346796397e+02 1.3019394917381771e+02 -1.8632293062116526e+02 @@ -65,7 +65,7 @@ init_forces: ! |2 run_vdwl: 719.4470396574953 run_coul: -14.679124253243254 run_stress: ! |2- - 2.1325789704593140e+03 2.1539215469678184e+03 4.3970250900325609e+03 -7.3862011690475572e+02 4.1671588718552556e+01 6.2805766449371924e+02 + 2.1325789704593126e+03 2.1539215469678197e+03 4.3970250900325655e+03 -7.3862011690475742e+02 4.1671588718551654e+01 6.2805766449371913e+02 run_forces: ! |2 1 -2.0258938181153660e+01 2.6685302378855795e+02 3.2360054172735954e+02 2 1.5298485031190913e+02 1.2590948226081667e+02 -1.7963975335757499e+02 diff --git a/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml index 4d6d897205..bd212f4cb1 100644 --- a/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml @@ -1,6 +1,6 @@ --- lammps_version: 3 Aug 2022 -date_generated: Fri Aug 26 05:35:36 2022 +date_generated: Thu Sep 8 21:41:39 2022 epsilon: 2.5e-09 skip_tests: single prerequisites: ! | @@ -34,7 +34,7 @@ natoms: 29 init_vdwl: 749.2372263849394 init_coul: -12.764472354523122 init_stress: ! |2- - 2.1789896124191414e+03 2.1981530585237952e+03 4.6647324596388034e+03 -7.5948722849527769e+02 2.4637932651155779e+01 6.6668980660846535e+02 + 2.1789896124191409e+03 2.1981506635268597e+03 4.6647256305144138e+03 -7.5948722849527928e+02 2.4637932651156468e+01 6.6668896399382447e+02 init_forces: ! |2 1 -2.3286174143980553e+01 2.6993893821321313e+02 3.3273369487474804e+02 2 1.5828133163638364e+02 1.3019983831998124e+02 -1.8631981366975324e+02 @@ -68,7 +68,7 @@ init_forces: ! |2 run_vdwl: 719.4456731444792 run_coul: -12.735380452239427 run_stress: ! |2- - 2.1326277434189610e+03 2.1540343134567347e+03 4.3970009687048478e+03 -7.3865219002148149e+02 4.1632846446227049e+01 6.2804905206522301e+02 + 2.1326277434189606e+03 2.1540319211274309e+03 4.3969941693404471e+03 -7.3865219002148024e+02 4.1632846446226282e+01 6.2804820439446110e+02 run_forces: ! |2 1 -2.0252579201884870e+01 2.6685458181423871e+02 3.2359388407993112e+02 2 1.5298241409528828e+02 1.2591543640824665e+02 -1.7963667094402959e+02 From 1cd47b762b094e61539c89019486abf41a498799 Mon Sep 17 00:00:00 2001 From: Taylor Barnes Date: Thu, 8 Sep 2022 18:39:59 +0000 Subject: [PATCH 55/71] Update MDI plugin code --- cmake/Modules/Packages/MDI.cmake | 4 ++-- lib/mdi/Install.py | 2 +- src/MDI/library_mdi.cpp | 4 ++-- src/MDI/library_mdi.h | 2 +- 4 files changed, 6 insertions(+), 6 deletions(-) diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake index 0c6bf81ec1..5e93f2a272 100644 --- a/cmake/Modules/Packages/MDI.cmake +++ b/cmake/Modules/Packages/MDI.cmake @@ -11,8 +11,8 @@ 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/v1.4.9.tar.gz" CACHE STRING "URL for MDI tarball") - set(MDI_MD5 "705ddb6b0018a542d39f17cc45c67bd9" CACHE STRING "MD5 checksum for MDI tarball") + set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.10.tar.gz" CACHE STRING "URL for MDI tarball") + set(MDI_MD5 "1c203b7fd462d9934834f643f09f3c06" CACHE STRING "MD5 checksum for MDI tarball") mark_as_advanced(MDI_URL) mark_as_advanced(MDI_MD5) enable_language(C) diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py index b039599cb5..dd9d0a4733 100644 --- a/lib/mdi/Install.py +++ b/lib/mdi/Install.py @@ -37,7 +37,7 @@ 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 = { \ - '1.4.9' : '705ddb6b0018a542d39f17cc45c67bd9', \ + '1.4.10' : '1c203b7fd462d9934834f643f09f3c06', \ } # print error message or help diff --git a/src/MDI/library_mdi.cpp b/src/MDI/library_mdi.cpp index dd062f7724..85689d88b1 100644 --- a/src/MDI/library_mdi.cpp +++ b/src/MDI/library_mdi.cpp @@ -48,16 +48,16 @@ command-line argument, which must be provided by the MDI driver. * \param class_obj pointer to an instance of an mdi/engine fix cast to ``void *``. * \return 0 on no error. */ -int MDI_Plugin_init_lammps() +int MDI_Plugin_init_lammps(void* plugin_state) { // initialize MDI int mdi_argc; char **mdi_argv; + if (MDI_Set_plugin_state(plugin_state)) MPI_Abort(MPI_COMM_WORLD, 1); if (MDI_Plugin_get_argc(&mdi_argc)) MPI_Abort(MPI_COMM_WORLD, 1); if (MDI_Plugin_get_argv(&mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1); - if (MDI_Init(&mdi_argc, &mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1); // get the MPI intra-communicator for this code diff --git a/src/MDI/library_mdi.h b/src/MDI/library_mdi.h index afc522ed68..445ffb6a94 100644 --- a/src/MDI/library_mdi.h +++ b/src/MDI/library_mdi.h @@ -20,6 +20,6 @@ #include extern "C" { -int MDI_Plugin_init_lammps(); +int MDI_Plugin_init_lammps(void* plugin_state); } #endif From cfc8137d2d98c2790b4ec39a8ba1948d882d0a42 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Sep 2022 22:38:27 -0400 Subject: [PATCH 56/71] add check to atom style dielectric code so it will only run with dielectric pair styles --- src/DIELECTRIC/atom_vec_dielectric.cpp | 40 ++++++++++++++++++++++++++ src/DIELECTRIC/atom_vec_dielectric.h | 1 + src/pair_hybrid.h | 1 + 3 files changed, 42 insertions(+) diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp index 518faa6e94..8fb4744fa6 100644 --- a/src/DIELECTRIC/atom_vec_dielectric.cpp +++ b/src/DIELECTRIC/atom_vec_dielectric.cpp @@ -15,6 +15,10 @@ #include "atom.h" #include "citeme.h" +#include "error.h" +#include "force.h" +#include "pair.h" +#include "pair_hybrid.h" #include @@ -87,6 +91,42 @@ AtomVecDielectric::AtomVecDielectric(LAMMPS *_lmp) : AtomVec(_lmp) bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0; } +/* ---------------------------------------------------------------------- */ + +void AtomVecDielectric::init() +{ + AtomVec::init(); + + // since atom style dielectric modifies the charge q, it will produce incorrect results + // with pair styles using coulomb without dielectric support. + + std::string pair_style(force->pair_style); + if ((pair_style != "none") && (pair_style != "zero") && !utils::strmatch(force->pair_style,"/dielectric")) { + bool mismatch = false; + if (utils::strmatch(force->pair_style,"^reaxff")) mismatch = true; + if (utils::strmatch(force->pair_style,"^comb")) mismatch = true; + if (utils::strmatch(force->pair_style,"coul")) mismatch = true; + if (utils::strmatch(force->pair_style,"tip4p")) mismatch = true; + if (utils::strmatch(force->pair_style,"dipole")) mismatch = true; + + if (utils::strmatch(force->pair_style,"^hybrid")) { + auto hybrid = dynamic_cast(force->pair); + if (hybrid) { + for (int i = 0; i < hybrid->nstyles; i++) { + if (utils::strmatch(hybrid->keywords[i],"^reaxff")) mismatch = true; + if (utils::strmatch(hybrid->keywords[i],"^comb")) mismatch = true; + if (utils::strmatch(hybrid->keywords[i],"coul")) mismatch = true; + if (utils::strmatch(hybrid->keywords[i],"tip4p")) mismatch = true; + if (utils::strmatch(hybrid->keywords[i],"dipole")) mismatch = true; + } + } + } + if (mismatch) + error->all(FLERR, "Pair style {} is not compatible with atom style {}", + pair_style, atom->get_style()); + } +} + /* ---------------------------------------------------------------------- set local copies of all grow ptrs used by this class, except defaults needed in replicate when 2 atom classes exist and it calls pack_restart() diff --git a/src/DIELECTRIC/atom_vec_dielectric.h b/src/DIELECTRIC/atom_vec_dielectric.h index 91c3b84124..77b6001896 100644 --- a/src/DIELECTRIC/atom_vec_dielectric.h +++ b/src/DIELECTRIC/atom_vec_dielectric.h @@ -31,6 +31,7 @@ class AtomVecDielectric : public AtomVec { public: AtomVecDielectric(class LAMMPS *); + void init() override; void grow_pointers() override; void create_atom_post(int) override; void data_atom_post(int) override; diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index 8c7782bc4f..a326f0d80c 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -25,6 +25,7 @@ PairStyle(hybrid,PairHybrid); namespace LAMMPS_NS { class PairHybrid : public Pair { + friend class AtomVecDielectric; friend class ComputeSpin; friend class FixGPU; friend class FixIntel; From 61e402de425f71e0653ff8b4e72e082c32b54a9e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Sep 2022 22:39:04 -0400 Subject: [PATCH 57/71] increase regexp matching pattern size --- src/utils.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/utils.cpp b/src/utils.cpp index eb9e48985a..aaca268174 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1516,8 +1516,8 @@ static int re_matchp(const char *text, re_t pattern, int *matchlen); /* Definitions: */ -#define MAX_REGEXP_OBJECTS 30 /* Max number of regex symbols in expression. */ -#define MAX_CHAR_CLASS_LEN 40 /* Max length of character-class buffer in. */ +#define MAX_REGEXP_OBJECTS 256 /* Max number of regex symbols in expression. */ +#define MAX_CHAR_CLASS_LEN 256 /* Max length of character-class buffer in. */ enum { RX_UNUSED, From 1b0865d18033f78ddf1e3a549d5b2e3309fe9b63 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Sep 2022 22:39:32 -0400 Subject: [PATCH 58/71] fix bug preventing correct energy & virial tallying --- src/OPENMP/thr_omp.cpp | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/OPENMP/thr_omp.cpp b/src/OPENMP/thr_omp.cpp index cc7efdf603..ed19f5a7a2 100644 --- a/src/OPENMP/thr_omp.cpp +++ b/src/OPENMP/thr_omp.cpp @@ -597,9 +597,8 @@ void ThrOMP::ev_tally_full_thr(Pair * const pair, const int i, const double evdw const double ecoul, const double fpair, const double delx, const double dely, const double delz, ThrData * const thr) { - if (pair->eflag_either) - e_tally_thr(pair, i, i+1, i, 0, evdwl, ecoul, thr); + e_tally_thr(pair, i, /*j*/ i+1, /*nlocal*/ i+1, /*newton_pair*/ 0, evdwl, ecoul, thr); if (pair->vflag_either) { double v[6]; @@ -610,7 +609,7 @@ void ThrOMP::ev_tally_full_thr(Pair * const pair, const int i, const double evdw v[4] = delx*delz*fpair; v[5] = dely*delz*fpair; - v_tally_thr(pair, i, i+1, i, 0, v, thr); + v_tally_thr(pair, i, /*j*/ i+1, /*nlocal*/ i+1, /*newton_pair*/ 0, v, thr); } if (pair->num_tally_compute > 0) { From 8f2ac43487b900f76cef76849f815e2caa52d0e3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Sep 2022 22:39:49 -0400 Subject: [PATCH 59/71] set suffix flag --- src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp | 7 +++++-- src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp | 2 ++ src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp | 2 ++ 3 files changed, 9 insertions(+), 2 deletions(-) diff --git a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp index edfe32d762..b979ade28f 100644 --- a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp @@ -23,6 +23,7 @@ #include "math_const.h" #include "memory.h" #include "neigh_list.h" +#include "suffix.h" #include @@ -37,6 +38,7 @@ static constexpr double EPSILON = 1.0e-6; PairLJCutCoulCutDielectricOMP::PairLJCutCoulCutDielectricOMP(LAMMPS *_lmp) : PairLJCutCoulCutDielectric(_lmp), ThrOMP(_lmp, THR_PAIR) { + suffix_flag |= Suffix::OMP; } /* ---------------------------------------------------------------------- */ @@ -130,10 +132,10 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th i = ilist[ii]; qtmp = q[i]; + etmp = eps[i]; xtmp = x[i].x; ytmp = x[i].y; ztmp = x[i].z; - etmp = eps[i]; itype = type[i]; jlist = firstneigh[i]; jnum = numneigh[i]; @@ -141,6 +143,7 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th extmp = eytmp = eztmp = 0.0; // self term Eq. (55) for I_{ii} and Eq. (52) and in Barros et al + double curvature_threshold = sqrt(area[i]); if (curvature[i] < curvature_threshold) { double sf = curvature[i] / (4.0 * MY_PIS * curvature_threshold) * area[i] * q[i]; @@ -151,7 +154,7 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th efield[i][0] = efield[i][1] = efield[i][2] = 0; } - epot[i] = 0; + epot[i] = 0.0; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; diff --git a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp index 4765879365..ddcf364c60 100644 --- a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp @@ -23,6 +23,7 @@ #include "math_const.h" #include "memory.h" #include "neigh_list.h" +#include "suffix.h" #include @@ -37,6 +38,7 @@ static constexpr double EPSILON = 1.0e-6; PairLJCutCoulDebyeDielectricOMP::PairLJCutCoulDebyeDielectricOMP(LAMMPS *_lmp) : PairLJCutCoulDebyeDielectric(_lmp), ThrOMP(_lmp, THR_PAIR) { + suffix_flag |= Suffix::OMP; } /* ---------------------------------------------------------------------- */ diff --git a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp index 18a2a1a2e3..b8a2695eae 100644 --- a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp +++ b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp @@ -24,6 +24,7 @@ #include "math_const.h" #include "memory.h" #include "neigh_list.h" +#include "suffix.h" #include @@ -39,6 +40,7 @@ static constexpr double EPSILON = 1.0e-6; PairLJCutCoulLongDielectricOMP::PairLJCutCoulLongDielectricOMP(LAMMPS *_lmp) : PairLJCutCoulLongDielectric(_lmp), ThrOMP(_lmp, THR_PAIR) { + suffix_flag |= Suffix::OMP; } /* ---------------------------------------------------------------------- */ From 45c2419c84576432c790d4c017af6a26715becaa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Sep 2022 23:23:36 -0400 Subject: [PATCH 60/71] fix bug exposed by extending the regex buffer --- unittest/formats/test_dump_atom.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp index 0140b1a9e4..daa4f8e4b7 100644 --- a/unittest/formats/test_dump_atom.cpp +++ b/unittest/formats/test_dump_atom.cpp @@ -730,7 +730,7 @@ TEST_F(DumpAtomTest, colname) command("group one id 1"); command("dump id one atom 10 " + dump_file); command("run 5 post no"); - command("dump_modify id colname id AtomID colname 3 x-scaled colname -1 z-scaled"); + command("dump_modify id colname id AtomID colname 3 x-scaled colname -4 z-scaled"); command("run 10 post no"); command("dump_modify id colname default"); command("run 10 post no"); From 6ec5ca37b7e41474558af1e703a0375a81f2926b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Sep 2022 23:40:37 -0400 Subject: [PATCH 61/71] fix whitespace and apply clang-format --- doc/src/fix_mdi_qm.rst | 2 +- src/MDI/fix_mdi_qm.cpp | 2 +- src/MDI/mdi_command.cpp | 17 +++++----- src/MDI/mdi_engine.cpp | 71 ++++++++++++++++++++--------------------- src/MDI/mdi_plugin.cpp | 3 +- 5 files changed, 46 insertions(+), 49 deletions(-) diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst index 458099c17e..fd0c6f13af 100644 --- a/doc/src/fix_mdi_qm.rst +++ b/doc/src/fix_mdi_qm.rst @@ -125,7 +125,7 @@ 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. +read by the read_data command. If this keyword is specified, then this fix will send the MDI ">ELEMENTS" command to the engine, to insure the two codes are diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 830ee18ffd..1f8f51bd5c 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -255,7 +255,7 @@ void FixMDIQM::init() ierr = MDI_Send(&n, 1, MDI_INT, mdicomm); if (ierr) error->all(FLERR, "MDI: >NATOMS data"); - } else { + } else { ierr = MDI_Send_command("all(FLERR, "MDI: mdicomm != nullptr) - error->all(FLERR,"MDI cannot connect to already connected engine"); + error->all(FLERR, "MDI cannot connect to already connected engine"); MDI_Comm mdicomm; MDI_Get_communicator(&mdicomm, 0); @@ -53,23 +53,23 @@ void MDICommand::command(int narg, char **arg) MDI_Accept_communicator(&mdicomm); if (mdicomm == MDI_COMM_NULL) error->all(FLERR, "MDI unable to connect to stand-alone engine"); - } else error->all(FLERR, "Cannot use mdi connect with plugin engine"); + } else + error->all(FLERR, "Cannot use mdi connect with plugin engine"); int nbytes = sizeof(MDI_Comm); - char *ptrcomm = (char *) memory->smalloc(nbytes,"mdi:mdicomm"); - memcpy(ptrcomm,&mdicomm,nbytes); + char *ptrcomm = (char *) memory->smalloc(nbytes, "mdi:mdicomm"); + memcpy(ptrcomm, &mdicomm, nbytes); lmp->mdicomm = (void *) ptrcomm; } else if (strcmp(arg[0], "exit") == 0) { - if (lmp->mdicomm == nullptr) - error->all(FLERR,"MDI cannot send exit to unconnected engine"); + if (lmp->mdicomm == nullptr) error->all(FLERR, "MDI cannot send exit to unconnected engine"); MDI_Comm mdicomm; int nbytes = sizeof(MDI_Comm); char *ptrcomm = (char *) lmp->mdicomm; - memcpy(&mdicomm,ptrcomm,nbytes); + memcpy(&mdicomm, ptrcomm, nbytes); int ierr = MDI_Send_command("EXIT", mdicomm); if (ierr) error->all(FLERR, "MDI: EXIT command"); @@ -77,5 +77,6 @@ void MDICommand::command(int narg, char **arg) memory->sfree(ptrcomm); lmp->mdicomm = nullptr; - } else error->all(FLERR, "Illegal mdi command"); + } else + error->all(FLERR, "Illegal mdi command"); } diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp index c1faf08152..69f7442a65 100644 --- a/src/MDI/mdi_engine.cpp +++ b/src/MDI/mdi_engine.cpp @@ -54,7 +54,7 @@ enum { DEFAULT, MD, OPT }; // top-level MDI engine modes enum { TYPE, CHARGE, MASS, COORD, VELOCITY, FORCE, ADDFORCE }; -#define MAXELEMENT 103 // used elsewhere in MDI package +#define MAXELEMENT 103 // used elsewhere in MDI package /* ---------------------------------------------------------------------- trigger LAMMPS to start acting as an MDI engine @@ -65,7 +65,7 @@ enum { TYPE, CHARGE, MASS, COORD, VELOCITY, FORCE, ADDFORCE }; when EXIT command is received, mdi engine command exits ---------------------------------------------------------------------- */ -MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp) +MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp) { // check requirements for LAMMPS to work with MDI as an engine @@ -80,18 +80,19 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp) int iarg = 0; while (iarg < narg) { - if (strcmp(arg[iarg],"elements") == 0) { + if (strcmp(arg[iarg], "elements") == 0) { int ntypes = atom->ntypes; - delete [] elements; - elements = new int[ntypes+1]; - if (iarg+ntypes+1 > narg) error->all(FLERR,"Illegal mdi engine command"); + delete[] elements; + elements = new int[ntypes + 1]; + if (iarg + ntypes + 1 > narg) error->all(FLERR, "Illegal mdi engine command"); for (int i = 1; i <= ntypes; i++) { - elements[i] = utils::inumeric(FLERR,arg[iarg+i],false,lmp); + elements[i] = utils::inumeric(FLERR, arg[iarg + i], false, lmp); if (elements[i] < 0 || elements[i] > MAXELEMENT) - error->all(FLERR,"Illegal mdi engine command"); + error->all(FLERR, "Illegal mdi engine command"); } - iarg += ntypes+1; - } else error->all(FLERR,"Illegal mdi engine command"); + iarg += ntypes + 1; + } else + error->all(FLERR, "Illegal mdi engine command"); } // error check an MDI element does not map to multiple atom types @@ -99,10 +100,10 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp) if (elements) { int ntypes = atom->ntypes; for (int i = 1; i < ntypes; i++) - for (int j = i+1; j <= ntypes; j++) { + for (int j = i + 1; j <= ntypes; j++) { if (elements[i] == 0 || elements[j] == 0) continue; if (elements[i] == elements[j]) - error->all(FLERR,"MDI engine element cannot map to multiple types"); + error->all(FLERR, "MDI engine element cannot map to multiple types"); } } @@ -167,7 +168,7 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp) ibuf1 = ibuf1all = nullptr; maxatom = 0; - sys_natoms = static_cast (atom->natoms); + sys_natoms = static_cast(atom->natoms); reallocate(); nsteps = 0; @@ -297,8 +298,7 @@ void MDIEngine::engine_node(const char *node) this is a static method in mdi_engine.h ---------------------------------------------------------------------- */ -int MDIEngine::execute_command_plugin_wrapper(const char *command, - MDI_Comm comm, void *class_obj) +int MDIEngine::execute_command_plugin_wrapper(const char *command, MDI_Comm comm, void *class_obj) { auto mdi_engine = (MDIEngine *) class_obj; return mdi_engine->execute_command(command, comm); @@ -346,8 +346,7 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm) receive_coords(); } else if (strcmp(command, ">ELEMENTS") == 0) { - if (!elements) - error->all(FLERR,"MDI engine command did not define element list"); + if (!elements) error->all(FLERR, "MDI engine command did not define element list"); receive_elements(); } else if (strcmp(command, ">FORCES") == 0) { @@ -374,7 +373,7 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm) else receive_double3(VELOCITY); - // ----------------------------------------------- + // ----------------------------------------------- } else if (strcmp(command, "<@") == 0) { ierr = MDI_Send(node_engine, MDI_NAME_LENGTH, MDI_CHAR, mdicomm); @@ -423,9 +422,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm) } else if (strcmp(command, "all(FLERR, "MDI: MDI engine is already performing a simulation"); @@ -470,14 +469,14 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm) strncpy(node_driver, command, MDI_COMMAND_LENGTH); node_match = false; - // exit command + // exit command } else if (strcmp(command, "EXIT") == 0) { exit_command = true; - // ------------------------------------------------------- - // custom LAMMPS commands - // ------------------------------------------------------- + // ------------------------------------------------------- + // custom LAMMPS commands + // ------------------------------------------------------- } else if (strcmp(command, "NBYTES") == 0) { nbytes_command(); @@ -490,9 +489,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm) } else if (strcmp(command, "all(FLERR, "MDI: Unknown command {} received from driver", command); @@ -1010,9 +1009,9 @@ void MDIEngine::create_system() // create list of 1 to sys_natoms IDs // optionally set charges if specified by ">CHARGES" - tagint* sys_ids; + tagint *sys_ids; memory->create(sys_ids, sys_natoms, "mdi:sys_ids"); - for (int i = 0; i < sys_natoms; i++) sys_ids[i] = i+1; + for (int i = 0; i < sys_natoms; i++) sys_ids[i] = i + 1; if (flag_velocities) lammps_create_atoms(lmp, sys_natoms, sys_ids, sys_types, sys_coords, sys_velocities, nullptr, @@ -1163,13 +1162,12 @@ void MDIEngine::receive_cell() // 3,7,6 = xy, yz, xz tilt factors if (sys_cell[1] != 0.0 || sys_cell[2] != 0.0 || sys_cell[5] != 0.0) - error->all(FLERR, - "MDI: Received cell edges are not an upper triangular matrix"); + error->all(FLERR, "MDI: Received cell edges are not an upper triangular matrix"); if (sys_cell[3] != 0.0 || sys_cell[7] != 0.0 || sys_cell[6] != 0.0) if (!domain->triclinic) - error->all(FLERR, - "MDI: Received cell edges are for a triclinic box, " + error->all(FLERR, + "MDI: Received cell edges are for a triclinic box, " "but LAMMPS is using an orthogonal box"); } @@ -1247,8 +1245,7 @@ void MDIEngine::receive_elements() break; } } - if (itype > ntypes) - error->all(FLERR,"MDI element not found in element list"); + if (itype > ntypes) error->all(FLERR, "MDI element not found in element list"); } } diff --git a/src/MDI/mdi_plugin.cpp b/src/MDI/mdi_plugin.cpp index 6f052173f6..de4c8044b2 100644 --- a/src/MDI/mdi_plugin.cpp +++ b/src/MDI/mdi_plugin.cpp @@ -101,8 +101,7 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp) // this calls back to plugin_wrapper(), which issues MDI EXIT at end & returns // plugin_wrapper() must be a static method - MDI_Launch_plugin(plugin_name, plugin_args, &world, plugin_wrapper, - (void *) this); + MDI_Launch_plugin(plugin_name, plugin_args, &world, plugin_wrapper, (void *) this); delete[] plugin_args; } From 46efe447fa406d9b6442b854e6395208a48028e8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Sep 2022 23:55:56 -0400 Subject: [PATCH 62/71] tweak settings --- .../tests/fix-timestep-wall_region_harmonic_const.yaml | 1 - unittest/force-styles/tests/kspace-pppm_dielectric.yaml | 2 +- 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml index 3564dabf02..5ae9df3a06 100644 --- a/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml @@ -1,6 +1,5 @@ --- lammps_version: 3 Aug 2022 -tags: generated date_generated: Mon Aug 15 01:14:02 2022 epsilon: 4e-14 skip_tests: diff --git a/unittest/force-styles/tests/kspace-pppm_dielectric.yaml b/unittest/force-styles/tests/kspace-pppm_dielectric.yaml index 9a4833d978..febac0eaf7 100644 --- a/unittest/force-styles/tests/kspace-pppm_dielectric.yaml +++ b/unittest/force-styles/tests/kspace-pppm_dielectric.yaml @@ -1,7 +1,7 @@ --- lammps_version: 2 Jun 2022 date_generated: Sun Jun 5 11:47:58 2022 -epsilon: 7.5e-14 +epsilon: 1.0e-13 skip_tests: prerequisites: ! | atom dielectric From 8775e8cc14c9c9f760c763abba6b3400056ec63e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Sep 2022 00:40:58 -0400 Subject: [PATCH 63/71] improve error message for general atomID and atom type check --- src/atom_vec.cpp | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index dbacf2237a..23a4ac132f 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -1712,9 +1712,12 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vectorone(FLERR, "Invalid atom ID in Atoms section of data file"); + if (tag[nlocal] <= 0) + error->one(FLERR, "Invalid atom ID {} in line {} of Atoms section of data file", + tag[nlocal], nlocal+1); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) - error->one(FLERR, "Invalid atom type in Atoms section of data file"); + error->one(FLERR, "Invalid atom type {} for atom {} in line {} of Atoms section of data file", + type[nlocal], tag[nlocal], nlocal+1); // if needed, modify unpacked values or initialize other peratom values From 7f93ca2d0773026569bef15d870c5dd238592e63 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Sep 2022 00:52:52 -0400 Subject: [PATCH 64/71] one more tweak --- unittest/force-styles/tests/kspace-pppm_dielectric.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/kspace-pppm_dielectric.yaml b/unittest/force-styles/tests/kspace-pppm_dielectric.yaml index febac0eaf7..2ad84b3478 100644 --- a/unittest/force-styles/tests/kspace-pppm_dielectric.yaml +++ b/unittest/force-styles/tests/kspace-pppm_dielectric.yaml @@ -1,7 +1,7 @@ --- lammps_version: 2 Jun 2022 date_generated: Sun Jun 5 11:47:58 2022 -epsilon: 1.0e-13 +epsilon: 1.5e-13 skip_tests: prerequisites: ! | atom dielectric From 9bff046190cc3d9db39621c15d5a52dfa9672b7e Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 9 Sep 2022 10:28:33 -0600 Subject: [PATCH 65/71] fix issue with dump snapshots in a run after a minimize possibly being non-multiples of N --- doc/src/restart.rst | 17 +- src/output.cpp | 585 ++++++++++++++++++++++---------------------- 2 files changed, 301 insertions(+), 301 deletions(-) diff --git a/doc/src/restart.rst b/doc/src/restart.rst index 1a746a280d..91b920f377 100644 --- a/doc/src/restart.rst +++ b/doc/src/restart.rst @@ -12,7 +12,7 @@ Syntax restart N root keyword value ... restart N file1 file2 keyword value ... -* N = write a restart file every this many timesteps +* N = write a restart file on timesteps which are multipls of N * N can be a variable (see below) * root = filename to which timestep # is appended * file1,file2 = two full filenames, toggle between them when writing file @@ -42,13 +42,14 @@ Description """"""""""" Write out a binary restart file with the current state of the -simulation every so many timesteps, in either or both of two modes, as -a run proceeds. A value of 0 means do not write out any restart -files. The two modes are as follows. If one filename is specified, a -series of filenames will be created which include the timestep in the -filename. If two filenames are specified, only 2 restart files will -be created, with those names. LAMMPS will toggle between the 2 names -as it writes successive restart files. +simulation on timesteps which are a multiple of N. A value of N = 0 +means do not write out any restart files, which is the default. +Restart files are written in one (or both) of two modes as a run +proceeds. If one filename is specified, a series of filenames will be +created which include the timestep in the filename. If two filenames +are specified, only 2 restart files will be created, with those names. +LAMMPS will toggle between the 2 names as it writes successive restart +files. Note that you can specify the restart command twice, once with a single filename and once with two filenames. This would allow you, diff --git a/src/output.cpp b/src/output.cpp index 4035de3529..4df19b0faa 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -237,12 +237,10 @@ void Output::setup(int memflag) last_dump[idump] = ntimestep; } - // calculate timestep and/or time for next dump - // set next_dump and next_time_dump, 0 arg for setup() - // only do this if dump written or dump has not been written yet + // calculate timestep or time for next dump + // set next_dump and next_time_dump - if (writeflag || last_dump[idump] < 0) - calculate_next_dump(SETUP,idump,ntimestep); + calculate_next_dump(SETUP,idump,ntimestep); // if dump not written now, use addstep_compute_all() // since don't know what computes the dump will invoke @@ -261,224 +259,225 @@ void Output::setup(int memflag) } else next_dump_any = update->laststep + 1; - // do not write restart files at start of run - // set next_restart values to multiple of every or variable value - // wrap variable eval with clear/add - // if no restarts, set next_restart to last+1 so will not influence next + // do not write restart files at start of run + // set next_restart values to multiple of every or variable value + // wrap variable eval with clear/add + // if no restarts, set next_restart to last+1 so will not influence next - if (restart_flag && update->restrict_output == 0) { - if (restart_flag_single) { - if (restart_every_single) - next_restart_single = - (ntimestep/restart_every_single)*restart_every_single + - restart_every_single; - else { - auto nextrestart = static_cast - (input->variable->compute_equal(ivar_restart_single)); - if (nextrestart <= ntimestep) - error->all(FLERR,"Restart variable returned a bad timestep"); - next_restart_single = nextrestart; - } - } else next_restart_single = update->laststep + 1; - if (restart_flag_double) { - if (restart_every_double) - next_restart_double = - (ntimestep/restart_every_double)*restart_every_double + - restart_every_double; - else { - auto nextrestart = static_cast - (input->variable->compute_equal(ivar_restart_double)); - if (nextrestart <= ntimestep) - error->all(FLERR,"Restart variable returned a bad timestep"); - next_restart_double = nextrestart; - } - } else next_restart_double = update->laststep + 1; - next_restart = MIN(next_restart_single,next_restart_double); - } else next_restart = update->laststep + 1; + if (restart_flag && update->restrict_output == 0) { + if (restart_flag_single) { + if (restart_every_single) { + next_restart_single = + (ntimestep/restart_every_single)*restart_every_single + + restart_every_single; + } else { + auto nextrestart = static_cast + (input->variable->compute_equal(ivar_restart_single)); + if (nextrestart <= ntimestep) + error->all(FLERR,"Restart variable returned a bad timestep"); + next_restart_single = nextrestart; + } + } else next_restart_single = update->laststep + 1; + if (restart_flag_double) { + if (restart_every_double) + next_restart_double = + (ntimestep/restart_every_double)*restart_every_double + + restart_every_double; + else { + auto nextrestart = static_cast + (input->variable->compute_equal(ivar_restart_double)); + if (nextrestart <= ntimestep) + error->all(FLERR,"Restart variable returned a bad timestep"); + next_restart_double = nextrestart; + } + } else next_restart_double = update->laststep + 1; + next_restart = MIN(next_restart_single,next_restart_double); + } else next_restart = update->laststep + 1; - // print memory usage unless being called between multiple runs - - if (memflag) memory_usage(); + // print memory usage unless being called between multiple runs + + if (memflag) memory_usage(); // set next_thermo to multiple of every or variable eval if var defined // insure thermo output on last step of run // thermo may invoke computes so wrap with clear/add - modify->clearstep_compute(); + modify->clearstep_compute(); + + thermo->header(); + thermo->compute(0); + last_thermo = ntimestep; + + if (var_thermo) { + next_thermo = static_cast + (input->variable->compute_equal(ivar_thermo)); + if (next_thermo <= ntimestep) + error->all(FLERR,"Thermo every variable returned a bad timestep"); + } else if (thermo_every) { + next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every; + next_thermo = MIN(next_thermo,update->laststep); + } else next_thermo = update->laststep; + + modify->addstep_compute(next_thermo); + + // next = next timestep any output will be done + + next = MIN(next_dump_any,next_restart); + next = MIN(next,next_thermo); +} - thermo->header(); - thermo->compute(0); - last_thermo = ntimestep; +/* ---------------------------------------------------------------------- + perform all output for this timestep + only perform output if next matches current step and last output doesn't + do dump/restart before thermo so thermo CPU time will include them +------------------------------------------------------------------------- */ - if (var_thermo) { - next_thermo = static_cast - (input->variable->compute_equal(ivar_thermo)); - if (next_thermo <= ntimestep) - error->all(FLERR,"Thermo every variable returned a bad timestep"); - } else if (thermo_every) { - next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every; - next_thermo = MIN(next_thermo,update->laststep); - } else next_thermo = update->laststep; +void Output::write(bigint ntimestep) +{ + // perform dump if its next_dump = current ntimestep + // but not if it was already written on this step + // set next_dump and also next_time_dump for mode_dump = 1 + // set next_dump_any to smallest next_dump + // wrap step dumps that invoke computes or do variable eval with clear/add + // NOTE: + // not wrapping time dumps means that Integrate::ev_set() + // needs to trigger all per-atom eng/virial computes + // on a timestep where any time dump will be output + // could wrap time dumps as well, if timestep size did not vary + // if wrap when timestep size varies frequently, + // then can do many unneeded addstep() --> inefficient + // hard to know if timestep varies, since run every could change it + // can't remove an uneeded addstep from a compute, b/c don't know + // what other command may have added it - modify->addstep_compute(next_thermo); + if (next_dump_any == ntimestep) { + next_dump_any = next_time_dump_any = MAXBIGINT; - // next = next timestep any output will be done + for (int idump = 0; idump < ndump; idump++) { - next = MIN(next_dump_any,next_restart); - next = MIN(next,next_thermo); - } + if (next_dump[idump] == ntimestep) { + if (last_dump[idump] == ntimestep) continue; - /* ---------------------------------------------------------------------- - perform all output for this timestep - only perform output if next matches current step and last output doesn't - do dump/restart before thermo so thermo CPU time will include them - ------------------------------------------------------------------------- */ + if (mode_dump[idump] == 0 && + (dump[idump]->clearstep || var_dump[idump])) + modify->clearstep_compute(); - void Output::write(bigint ntimestep) - { - // perform dump if its next_dump = current ntimestep - // but not if it was already written on this step - // set next_dump and also next_time_dump for mode_dump = 1 - // set next_dump_any to smallest next_dump - // wrap step dumps that invoke computes or do variable eval with clear/add - // NOTE: - // not wrapping time dumps means that Integrate::ev_set() - // needs to trigger all per-atom eng/virial computes - // on a timestep where any time dump will be output - // could wrap time dumps as well, if timestep size did not vary - // if wrap when timestep size varies frequently, - // then can do many unneeded addstep() --> inefficient - // hard to know if timestep varies, since run every could change it - // can't remove an uneeded addstep from a compute, b/c don't know - // what other command may have added it + // perform dump + // set next_dump and next_time_dump - if (next_dump_any == ntimestep) { - next_dump_any = next_time_dump_any = MAXBIGINT; + dump[idump]->write(); + last_dump[idump] = ntimestep; + calculate_next_dump(WRITE,idump,ntimestep); - for (int idump = 0; idump < ndump; idump++) { + if (mode_dump[idump] == 0 && + (dump[idump]->clearstep || var_dump[idump])) + modify->addstep_compute(next_dump[idump]); + } - if (next_dump[idump] == ntimestep) { - if (last_dump[idump] == ntimestep) continue; + if (mode_dump[idump] && (dump[idump]->clearstep || var_dump[idump])) + next_time_dump_any = MIN(next_time_dump_any,next_dump[idump]); + next_dump_any = MIN(next_dump_any,next_dump[idump]); + } + } - if (mode_dump[idump] == 0 && - (dump[idump]->clearstep || var_dump[idump])) - modify->clearstep_compute(); + // next_restart does not force output on last step of run + // for toggle = 0, replace "*" with current timestep in restart filename + // next restart variable may invoke computes so wrap with clear/add - // perform dump - // reset next_dump and next_time_dump, 1 arg for write() + if (next_restart == ntimestep) { + if (next_restart_single == ntimestep) { + std::string file = restart1; + std::size_t found = file.find('*'); + if (found != std::string::npos) + file.replace(found,1,fmt::format("{}",update->ntimestep)); - dump[idump]->write(); - last_dump[idump] = ntimestep; - calculate_next_dump(WRITE,idump,ntimestep); + if (last_restart != ntimestep) restart->write(file); - if (mode_dump[idump] == 0 && - (dump[idump]->clearstep || var_dump[idump])) - modify->addstep_compute(next_dump[idump]); - } + if (restart_every_single) next_restart_single += restart_every_single; + else { + modify->clearstep_compute(); + auto nextrestart = static_cast + (input->variable->compute_equal(ivar_restart_single)); + if (nextrestart <= ntimestep) + error->all(FLERR,"Restart variable returned a bad timestep"); + next_restart_single = nextrestart; + modify->addstep_compute(next_restart_single); + } + } - if (mode_dump[idump] && (dump[idump]->clearstep || var_dump[idump])) - next_time_dump_any = MIN(next_time_dump_any,next_dump[idump]); - next_dump_any = MIN(next_dump_any,next_dump[idump]); - } - } + if (next_restart_double == ntimestep) { + if (last_restart != ntimestep) { + if (restart_toggle == 0) { + restart->write(restart2a); + restart_toggle = 1; + } else { + restart->write(restart2b); + restart_toggle = 0; + } + } - // next_restart does not force output on last step of run - // for toggle = 0, replace "*" with current timestep in restart filename - // next restart variable may invoke computes so wrap with clear/add + if (restart_every_double) next_restart_double += restart_every_double; + else { + modify->clearstep_compute(); + auto nextrestart = static_cast + (input->variable->compute_equal(ivar_restart_double)); + if (nextrestart <= ntimestep) + error->all(FLERR,"Restart variable returned a bad timestep"); + next_restart_double = nextrestart; + modify->addstep_compute(next_restart_double); + } + } + last_restart = ntimestep; + next_restart = MIN(next_restart_single,next_restart_double); + } - if (next_restart == ntimestep) { - if (next_restart_single == ntimestep) { + // insure next_thermo forces output on last step of run + // thermo may invoke computes so wrap with clear/add - std::string file = restart1; - std::size_t found = file.find('*'); - if (found != std::string::npos) - file.replace(found,1,fmt::format("{}",update->ntimestep)); + if (next_thermo == ntimestep) { + modify->clearstep_compute(); + if (last_thermo != ntimestep) thermo->compute(1); + last_thermo = ntimestep; + if (var_thermo) { + next_thermo = static_cast + (input->variable->compute_equal(ivar_thermo)); + if (next_thermo <= ntimestep) + error->all(FLERR,"Thermo every variable returned a bad timestep"); + } else if (thermo_every) next_thermo += thermo_every; + else next_thermo = update->laststep; + next_thermo = MIN(next_thermo,update->laststep); + modify->addstep_compute(next_thermo); + } - if (last_restart != ntimestep) restart->write(file); + // next = next timestep any output will be done - if (restart_every_single) next_restart_single += restart_every_single; - else { - modify->clearstep_compute(); - auto nextrestart = static_cast - (input->variable->compute_equal(ivar_restart_single)); - if (nextrestart <= ntimestep) - error->all(FLERR,"Restart variable returned a bad timestep"); - next_restart_single = nextrestart; - modify->addstep_compute(next_restart_single); - } - } - if (next_restart_double == ntimestep) { - if (last_restart != ntimestep) { - if (restart_toggle == 0) { - restart->write(restart2a); - restart_toggle = 1; - } else { - restart->write(restart2b); - restart_toggle = 0; - } - } - if (restart_every_double) next_restart_double += restart_every_double; - else { - modify->clearstep_compute(); - auto nextrestart = static_cast - (input->variable->compute_equal(ivar_restart_double)); - if (nextrestart <= ntimestep) - error->all(FLERR,"Restart variable returned a bad timestep"); - next_restart_double = nextrestart; - modify->addstep_compute(next_restart_double); - } - } - last_restart = ntimestep; - next_restart = MIN(next_restart_single,next_restart_double); - } + next = MIN(next_dump_any,next_restart); + next = MIN(next,next_thermo); +} - // insure next_thermo forces output on last step of run - // thermo may invoke computes so wrap with clear/add +/* ---------------------------------------------------------------------- + force a snapshot to be written for all dumps + called from PRD and TAD +------------------------------------------------------------------------- */ - if (next_thermo == ntimestep) { - modify->clearstep_compute(); - if (last_thermo != ntimestep) thermo->compute(1); - last_thermo = ntimestep; - if (var_thermo) { - next_thermo = static_cast - (input->variable->compute_equal(ivar_thermo)); - if (next_thermo <= ntimestep) - error->all(FLERR,"Thermo every variable returned a bad timestep"); - } else if (thermo_every) next_thermo += thermo_every; - else next_thermo = update->laststep; - next_thermo = MIN(next_thermo,update->laststep); - modify->addstep_compute(next_thermo); - } +void Output::write_dump(bigint ntimestep) +{ + for (int idump = 0; idump < ndump; idump++) { + dump[idump]->write(); + last_dump[idump] = ntimestep; + } +} - // next = next timestep any output will be done - - next = MIN(next_dump_any,next_restart); - next = MIN(next,next_thermo); - } - - /* ---------------------------------------------------------------------- - force a snapshot to be written for all dumps - called from PRD and TAD - ------------------------------------------------------------------------- */ - - void Output::write_dump(bigint ntimestep) - { - for (int idump = 0; idump < ndump; idump++) { - dump[idump]->write(); - last_dump[idump] = ntimestep; - } - } - - /* ---------------------------------------------------------------------- - calculate when next dump occurs for Dump instance idump - operates in one of two modes, based on mode_dump flag - for timestep mode, set next_dump - for simulation time mode, set next_time_dump and next_dump - which flag depends on caller - SETUP = from setup() at start of run - WRITE = from write() during run each time a dump file is written - RESET_DT = from reset_dt() called from fix dt/reset when it changes timestep size - ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + calculate when next dump occurs for Dump instance idump + operates in one of two modes, based on mode_dump flag + for timestep mode, set next_dump + for simulation time mode, set next_time_dump and next_dump + which flag depends on caller + SETUP = from setup() at start of run + WRITE = from write() during run each time a dump file is written + RESET_DT = from reset_dt() called from fix dt/reset when it changes timestep size +------------------------------------------------------------------------- */ void Output::calculate_next_dump(int which, int idump, bigint ntimestep) { @@ -489,10 +488,11 @@ void Output::calculate_next_dump(int which, int idump, bigint ntimestep) if (every_dump[idump]) { - // which = SETUP: nextdump = next multiple of every_dump - // which = WRITE: increment nextdump by every_dump + // which = SETUP: next_dump = next multiple of every_dump + // which = WRITE: increment next_dump by every_dump + // current step is already multiple of every_dump - if (which == SETUP) + if (which == SETUP) next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump]; else if (which == WRITE) next_dump[idump] += every_dump[idump]; @@ -589,112 +589,112 @@ int Output::check_time_dumps(bigint ntimestep) return nowflag; } - /* ---------------------------------------------------------------------- - force restart file(s) to be written - called from PRD and TAD - ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + force restart file(s) to be written + called from PRD and TAD +------------------------------------------------------------------------- */ - void Output::write_restart(bigint ntimestep) - { - if (restart_flag_single) { - std::string file = restart1; - std::size_t found = file.find('*'); - if (found != std::string::npos) - file.replace(found,1,fmt::format("{}",update->ntimestep)); - restart->write(file); - } +void Output::write_restart(bigint ntimestep) +{ + if (restart_flag_single) { + std::string file = restart1; + std::size_t found = file.find('*'); + if (found != std::string::npos) + file.replace(found,1,fmt::format("{}",update->ntimestep)); + restart->write(file); + } - if (restart_flag_double) { - if (restart_toggle == 0) { - restart->write(restart2a); - restart_toggle = 1; - } else { - restart->write(restart2b); - restart_toggle = 0; - } - } + if (restart_flag_double) { + if (restart_toggle == 0) { + restart->write(restart2a); + restart_toggle = 1; + } else { + restart->write(restart2b); + restart_toggle = 0; + } + } - last_restart = ntimestep; - } + last_restart = ntimestep; +} - /* ---------------------------------------------------------------------- - timestep is being changed, called by update->reset_timestep() - for dumps, require that no dump is "active" - meaning that a snapshot has already been output - reset next output values for restart and thermo - reset to smallest value >= new timestep - if next timestep set by variable evaluation, - eval for ntimestep-1, so current ntimestep can be returned if needed - no guarantee that variable can be evaluated for ntimestep-1 - e.g. if it depends on computes, but live with that rare case for now - ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + timestep is being changed, called by update->reset_timestep() + for dumps, require that no dump is "active" + meaning that a snapshot has already been output + reset next output values for restart and thermo + reset to smallest value >= new timestep + if next timestep set by variable evaluation, + eval for ntimestep-1, so current ntimestep can be returned if needed + no guarantee that variable can be evaluated for ntimestep-1 + e.g. if it depends on computes, but live with that rare case for now +------------------------------------------------------------------------- */ - void Output::reset_timestep(bigint ntimestep) - { - next_dump_any = MAXBIGINT; - for (int idump = 0; idump < ndump; idump++) - if ((last_dump[idump] >= 0) && !update->whichflag && !dump[idump]->multifile) - error->all(FLERR, "Cannot reset timestep with active dump - must undump first"); +void Output::reset_timestep(bigint ntimestep) +{ + next_dump_any = MAXBIGINT; + for (int idump = 0; idump < ndump; idump++) + if ((last_dump[idump] >= 0) && !update->whichflag && !dump[idump]->multifile) + error->all(FLERR, "Cannot reset timestep with active dump - must undump first"); - if (restart_flag_single) { - if (restart_every_single) { - next_restart_single = - (ntimestep/restart_every_single)*restart_every_single; - if (next_restart_single < ntimestep) - next_restart_single += restart_every_single; - } else { - modify->clearstep_compute(); - update->ntimestep--; - auto nextrestart = static_cast - (input->variable->compute_equal(ivar_restart_single)); - if (nextrestart < ntimestep) - error->all(FLERR,"Restart variable returned a bad timestep"); - update->ntimestep++; - next_restart_single = nextrestart; - modify->addstep_compute(next_restart_single); - } - } else next_restart_single = update->laststep + 1; + if (restart_flag_single) { + if (restart_every_single) { + next_restart_single = + (ntimestep/restart_every_single)*restart_every_single; + if (next_restart_single < ntimestep) + next_restart_single += restart_every_single; + } else { + modify->clearstep_compute(); + update->ntimestep--; + auto nextrestart = static_cast + (input->variable->compute_equal(ivar_restart_single)); + if (nextrestart < ntimestep) + error->all(FLERR,"Restart variable returned a bad timestep"); + update->ntimestep++; + next_restart_single = nextrestart; + modify->addstep_compute(next_restart_single); + } + } else next_restart_single = update->laststep + 1; - if (restart_flag_double) { - if (restart_every_double) { - next_restart_double = - (ntimestep/restart_every_double)*restart_every_double; - if (next_restart_double < ntimestep) - next_restart_double += restart_every_double; - } else { - modify->clearstep_compute(); - update->ntimestep--; - auto nextrestart = static_cast - (input->variable->compute_equal(ivar_restart_double)); - if (nextrestart < ntimestep) - error->all(FLERR,"Restart variable returned a bad timestep"); - update->ntimestep++; - next_restart_double = nextrestart; - modify->addstep_compute(next_restart_double); - } - } else next_restart_double = update->laststep + 1; + if (restart_flag_double) { + if (restart_every_double) { + next_restart_double = + (ntimestep/restart_every_double)*restart_every_double; + if (next_restart_double < ntimestep) + next_restart_double += restart_every_double; + } else { + modify->clearstep_compute(); + update->ntimestep--; + auto nextrestart = static_cast + (input->variable->compute_equal(ivar_restart_double)); + if (nextrestart < ntimestep) + error->all(FLERR,"Restart variable returned a bad timestep"); + update->ntimestep++; + next_restart_double = nextrestart; + modify->addstep_compute(next_restart_double); + } + } else next_restart_double = update->laststep + 1; - next_restart = MIN(next_restart_single,next_restart_double); + next_restart = MIN(next_restart_single,next_restart_double); - if (var_thermo) { - modify->clearstep_compute(); - update->ntimestep--; - next_thermo = static_cast - (input->variable->compute_equal(ivar_thermo)); - if (next_thermo < ntimestep) - error->all(FLERR,"Thermo_modify every variable returned a bad timestep"); - update->ntimestep++; - next_thermo = MIN(next_thermo,update->laststep); - modify->addstep_compute(next_thermo); - } else if (thermo_every) { - next_thermo = (ntimestep/thermo_every)*thermo_every; - if (next_thermo < ntimestep) next_thermo += thermo_every; - next_thermo = MIN(next_thermo,update->laststep); - } else next_thermo = update->laststep; + if (var_thermo) { + modify->clearstep_compute(); + update->ntimestep--; + next_thermo = static_cast + (input->variable->compute_equal(ivar_thermo)); + if (next_thermo < ntimestep) + error->all(FLERR,"Thermo_modify every variable returned a bad timestep"); + update->ntimestep++; + next_thermo = MIN(next_thermo,update->laststep); + modify->addstep_compute(next_thermo); + } else if (thermo_every) { + next_thermo = (ntimestep/thermo_every)*thermo_every; + if (next_thermo < ntimestep) next_thermo += thermo_every; + next_thermo = MIN(next_thermo,update->laststep); + } else next_thermo = update->laststep; - next = MIN(next_dump_any,next_restart); - next = MIN(next,next_thermo); - } + next = MIN(next_dump_any,next_restart); + next = MIN(next,next_thermo); +} /* ---------------------------------------------------------------------- timestep size is being changed @@ -728,7 +728,6 @@ void Output::reset_dt() next = MIN(next,next_thermo); } - /* ---------------------------------------------------------------------- add a Dump to list of Dumps ------------------------------------------------------------------------- */ From 34d0c417f81b795502c5e843bf8b6f63ddf6e398 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 9 Sep 2022 10:39:07 -0600 Subject: [PATCH 66/71] another indentation reformat --- src/output.cpp | 148 ++++++++++++++++++++++++------------------------- 1 file changed, 74 insertions(+), 74 deletions(-) diff --git a/src/output.cpp b/src/output.cpp index 4df19b0faa..fd5bde5624 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -480,103 +480,103 @@ void Output::write_dump(bigint ntimestep) ------------------------------------------------------------------------- */ void Output::calculate_next_dump(int which, int idump, bigint ntimestep) - { - // dump mode is by timestep - // just set next_dump +{ + // dump mode is by timestep + // just set next_dump - if (mode_dump[idump] == 0) { + if (mode_dump[idump] == 0) { - if (every_dump[idump]) { + if (every_dump[idump]) { - // which = SETUP: next_dump = next multiple of every_dump - // which = WRITE: increment next_dump by every_dump - // current step is already multiple of every_dump + // which = SETUP: next_dump = next multiple of every_dump + // which = WRITE: increment next_dump by every_dump + // current step is already multiple of every_dump - if (which == SETUP) - next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump]; - else if (which == WRITE) - next_dump[idump] += every_dump[idump]; + if (which == SETUP) + next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump]; + else if (which == WRITE) + next_dump[idump] += every_dump[idump]; - } else { - next_dump[idump] = static_cast - (input->variable->compute_equal(ivar_dump[idump])); - if (next_dump[idump] <= ntimestep) - error->all(FLERR,"Dump every variable returned a bad timestep"); - } + } else { + next_dump[idump] = static_cast + (input->variable->compute_equal(ivar_dump[idump])); + if (next_dump[idump] <= ntimestep) + error->all(FLERR,"Dump every variable returned a bad timestep"); + } - // dump mode is by simulation time - // set next_time_dump and next_dump + // dump mode is by simulation time + // set next_time_dump and next_dump - } else { + } else { - bigint nextdump; - double nexttime; - double tcurrent = update->atime + - (ntimestep - update->atimestep) * update->dt; + bigint nextdump; + double nexttime; + double tcurrent = update->atime + + (ntimestep - update->atimestep) * update->dt; - if (every_time_dump[idump] > 0.0) { + if (every_time_dump[idump] > 0.0) { - // which = SETUP: nexttime = next multiple of every_time_dump - // which = WRITE: increment nexttime by every_time_dump - // which = RESET_DT: no change to previous nexttime (only timestep has changed) + // which = SETUP: nexttime = next multiple of every_time_dump + // which = WRITE: increment nexttime by every_time_dump + // which = RESET_DT: no change to previous nexttime (only timestep has changed) - switch (which) { - case SETUP: - nexttime = static_cast (tcurrent/every_time_dump[idump]) * - every_time_dump[idump] + every_time_dump[idump]; - break; + switch (which) { + case SETUP: + nexttime = static_cast (tcurrent/every_time_dump[idump]) * + every_time_dump[idump] + every_time_dump[idump]; + break; - case WRITE: - nexttime = next_time_dump[idump] + every_time_dump[idump]; - break; + case WRITE: + nexttime = next_time_dump[idump] + every_time_dump[idump]; + break; - case RESET_DT: - nexttime = next_time_dump[idump]; - break; + case RESET_DT: + nexttime = next_time_dump[idump]; + break; - default: - nexttime = 0; - error->all(FLERR,"Unexpected argument to calculate_next_dump"); - } + default: + nexttime = 0; + error->all(FLERR,"Unexpected argument to calculate_next_dump"); + } - nextdump = ntimestep + - static_cast ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1; + nextdump = ntimestep + + static_cast ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1; - // if delta is too small to reach next timestep, use multiple of delta + // if delta is too small to reach next timestep, use multiple of delta - if (nextdump == ntimestep) { - double tnext = update->atime + - (ntimestep+1 - update->atimestep) * update->dt; - int multiple = static_cast - ((tnext - nexttime) / every_time_dump[idump]); - nexttime = nexttime + (multiple+1)*every_time_dump[idump]; - nextdump = ntimestep + - static_cast ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1; - } + if (nextdump == ntimestep) { + double tnext = update->atime + + (ntimestep+1 - update->atimestep) * update->dt; + int multiple = static_cast + ((tnext - nexttime) / every_time_dump[idump]); + nexttime = nexttime + (multiple+1)*every_time_dump[idump]; + nextdump = ntimestep + + static_cast ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1; + } - } else { + } else { - // do not re-evaulate variable for which = RESET_DT, leave nexttime as-is - // unless next_time_dump < 0.0, which means variable never yet evaluated + // do not re-evaulate variable for which = RESET_DT, leave nexttime as-is + // unless next_time_dump < 0.0, which means variable never yet evaluated - if (which < RESET_DT || next_time_dump[idump] < 0.0) { - nexttime = input->variable->compute_equal(ivar_dump[idump]); - } else - nexttime = next_time_dump[idump]; + if (which < RESET_DT || next_time_dump[idump] < 0.0) { + nexttime = input->variable->compute_equal(ivar_dump[idump]); + } else + nexttime = next_time_dump[idump]; - if (nexttime <= tcurrent) - error->all(FLERR,"Dump every/time variable returned a bad time"); + if (nexttime <= tcurrent) + error->all(FLERR,"Dump every/time variable returned a bad time"); - nextdump = ntimestep + - static_cast ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1; - if (nextdump <= ntimestep) - error->all(FLERR,"Dump every/time variable too small for next timestep"); - } + nextdump = ntimestep + + static_cast ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1; + if (nextdump <= ntimestep) + error->all(FLERR,"Dump every/time variable too small for next timestep"); + } - next_time_dump[idump] = nexttime; - next_dump[idump] = nextdump; - } - } + next_time_dump[idump] = nexttime; + next_dump[idump] = nextdump; + } +} /* ---------------------------------------------------------------------- */ From 167abe9ce085fcb72e13780a28fb621ee4e86a64 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Sep 2022 12:41:24 -0400 Subject: [PATCH 67/71] add preprocessor flags to select between the changed and the old code variant --- lib/gpu/geryon/nvd_device.h | 13 +++++++++++++ lib/gpu/geryon/nvd_macros.h | 7 +++++++ 2 files changed, 20 insertions(+) diff --git a/lib/gpu/geryon/nvd_device.h b/lib/gpu/geryon/nvd_device.h index 36e34cb0f1..5e2444b4d1 100644 --- a/lib/gpu/geryon/nvd_device.h +++ b/lib/gpu/geryon/nvd_device.h @@ -316,7 +316,9 @@ class UCL_Device { std::vector _cq; CUdevice _cu_device; CUcontext _context; +#if GERYON_NVD_PRIMARY_CONTEXT CUcontext _old_context; +#endif }; // Grabs the properties for all devices @@ -392,9 +394,14 @@ int UCL_Device::set_platform(const int pid) { int UCL_Device::set(int num) { clear(); _device=_properties[num].device_id; +#if GERYON_NVD_PRIMARY_CONTEXT CU_SAFE_CALL_NS(cuCtxGetCurrent(&_old_context)); CU_SAFE_CALL_NS(cuDeviceGet(&_cu_device,_device)); CUresult err=cuDevicePrimaryCtxRetain(&_context,_cu_device); +#else + CU_SAFE_CALL_NS(cuDeviceGet(&_cu_device,_device)); + CUresult err=cuCtxCreate(&_context,0,_cu_device); +#endif if (err!=CUDA_SUCCESS) { #ifndef UCL_NO_EXIT std::cerr << "UCL Error: Could not access accelerator number " << num @@ -403,17 +410,23 @@ int UCL_Device::set(int num) { #endif return UCL_ERROR; } +#if GERYON_NVD_PRIMARY_CONTEXT if (_context != _old_context) { CU_SAFE_CALL_NS(cuCtxSetCurrent(_context)); } +#endif return UCL_SUCCESS; } void UCL_Device::clear() { if (_device>-1) { for (int i=1; i Date: Fri, 9 Sep 2022 12:48:14 -0400 Subject: [PATCH 68/71] whitespace --- src/output.cpp | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/output.cpp b/src/output.cpp index fd5bde5624..9442311724 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -295,7 +295,7 @@ void Output::setup(int memflag) } else next_restart = update->laststep + 1; // print memory usage unless being called between multiple runs - + if (memflag) memory_usage(); // set next_thermo to multiple of every or variable eval if var defined @@ -303,11 +303,11 @@ void Output::setup(int memflag) // thermo may invoke computes so wrap with clear/add modify->clearstep_compute(); - + thermo->header(); thermo->compute(0); last_thermo = ntimestep; - + if (var_thermo) { next_thermo = static_cast (input->variable->compute_equal(ivar_thermo)); @@ -317,11 +317,11 @@ void Output::setup(int memflag) next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every; next_thermo = MIN(next_thermo,update->laststep); } else next_thermo = update->laststep; - + modify->addstep_compute(next_thermo); - + // next = next timestep any output will be done - + next = MIN(next_dump_any,next_restart); next = MIN(next,next_thermo); } @@ -492,7 +492,7 @@ void Output::calculate_next_dump(int which, int idump, bigint ntimestep) // which = WRITE: increment next_dump by every_dump // current step is already multiple of every_dump - if (which == SETUP) + if (which == SETUP) next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump]; else if (which == WRITE) next_dump[idump] += every_dump[idump]; From d1fb2244e2577d3fe06d3ae59e56974442ce2b4e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Sep 2022 15:21:42 -0400 Subject: [PATCH 69/71] make downloaded version consistent --- lib/mdi/Install.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py index dd9d0a4733..0dbc4d03cf 100644 --- a/lib/mdi/Install.py +++ b/lib/mdi/Install.py @@ -32,7 +32,7 @@ make lib-mdi args="-m mpi" # build MDI lib with same settings as in the mpi Make # settings -version = "1.4.9" +version = "1.4.10" url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version # known checksums for different MDI versions. used to validate the download. From 6bd9609f61c9198718b4c8a60fa7a45d49a6a86f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Sep 2022 15:22:16 -0400 Subject: [PATCH 70/71] apply clang-format --- src/MDI/fix_mdi_qm.cpp | 119 +++++++++++++++++++++------------------- src/MDI/fix_mdi_qm.h | 4 +- src/MDI/library_mdi.cpp | 9 ++- src/MDI/library_mdi.h | 2 +- 4 files changed, 70 insertions(+), 64 deletions(-) diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 1f8f51bd5c..18b0a8f8c2 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -25,7 +25,7 @@ using namespace FixConst; enum { NATIVE, REAL, METAL }; // LAMMPS units which MDI supports -#define MAXELEMENT 103 // used elsewhere in MDI package +#define MAXELEMENT 103 // used elsewhere in MDI package /* ---------------------------------------------------------------------- */ @@ -33,8 +33,7 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { // check requirements for LAMMPS to work with MDI as an engine - if (atom->tag_enable == 0) - error->all(FLERR, "Cannot use MDI engine without atom IDs"); + if (atom->tag_enable == 0) error->all(FLERR, "Cannot use MDI engine without atom IDs"); if (atom->natoms && atom->tag_consecutive() == 0) error->all(FLERR, "MDI engine requires consecutive atom IDs"); @@ -55,41 +54,51 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) int iarg = 3; while (iarg < narg) { - if (strcmp(arg[iarg],"virial") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command"); - if (strcmp(arg[iarg+1],"yes") == 0) virialflag = 1; - else if (strcmp(arg[iarg+1],"no") == 0) virialflag = 0; - else error->all(FLERR,"Illegal fix mdi/qm command"); + if (strcmp(arg[iarg], "virial") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qm command"); + if (strcmp(arg[iarg + 1], "yes") == 0) + virialflag = 1; + else if (strcmp(arg[iarg + 1], "no") == 0) + virialflag = 0; + else + error->all(FLERR, "Illegal fix mdi/qm command"); iarg += 2; - } else if (strcmp(arg[iarg],"add") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command"); - if (strcmp(arg[iarg+1],"yes") == 0) addflag = 1; - else if (strcmp(arg[iarg+1],"no") == 0) addflag = 0; - else error->all(FLERR,"Illegal fix mdi/qm command"); + } else if (strcmp(arg[iarg], "add") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qm command"); + if (strcmp(arg[iarg + 1], "yes") == 0) + addflag = 1; + else if (strcmp(arg[iarg + 1], "no") == 0) + addflag = 0; + else + error->all(FLERR, "Illegal fix mdi/qm command"); iarg += 2; - } else if (strcmp(arg[iarg],"every") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command"); - every = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - if (every <= 0) error->all(FLERR,"Illegal fix mdi/qm command"); + } else if (strcmp(arg[iarg], "every") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qm command"); + every = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); + if (every <= 0) error->all(FLERR, "Illegal fix mdi/qm command"); iarg += 2; - } else if (strcmp(arg[iarg],"connect") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command"); - if (strcmp(arg[iarg+1],"yes") == 0) connectflag = 1; - else if (strcmp(arg[iarg+1],"no") == 0) connectflag = 0; - else error->all(FLERR,"Illegal fix mdi/qm command"); + } else if (strcmp(arg[iarg], "connect") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qm command"); + if (strcmp(arg[iarg + 1], "yes") == 0) + connectflag = 1; + else if (strcmp(arg[iarg + 1], "no") == 0) + connectflag = 0; + else + error->all(FLERR, "Illegal fix mdi/qm command"); iarg += 2; - } else if (strcmp(arg[iarg],"elements") == 0) { + } else if (strcmp(arg[iarg], "elements") == 0) { int ntypes = atom->ntypes; - if (iarg+ntypes+1 > narg) error->all(FLERR,"Illegal fix mdi/qm command"); - delete [] elements; - elements = new int[ntypes+1]; + if (iarg + ntypes + 1 > narg) error->all(FLERR, "Illegal fix mdi/qm command"); + delete[] elements; + elements = new int[ntypes + 1]; for (int i = 1; i <= ntypes; i++) { - elements[i] = utils::inumeric(FLERR,arg[iarg+i],false,lmp); + elements[i] = utils::inumeric(FLERR, arg[iarg + i], false, lmp); if (elements[i] < 1 || elements[i] > MAXELEMENT) - error->all(FLERR,"Illegal fix mdi/qm command"); + error->all(FLERR, "Illegal fix mdi/qm command"); } - iarg += ntypes+1; - } else error->all(FLERR,"Illegal fix mdi/qm command"); + iarg += ntypes + 1; + } else + error->all(FLERR, "Illegal fix mdi/qm command"); } // fix output settings are based on optional keywords @@ -217,22 +226,21 @@ void FixMDIQM::init() plugin = 1; int method; MDI_Get_method(&method, mdicomm); - if (method != MDI_PLUGIN) - error->all(FLERR, "MDI internal error for plugin engine"); + if (method != MDI_PLUGIN) error->all(FLERR, "MDI internal error for plugin engine"); } - // connection should have been already made by "mdi connect" command - // only works for stand-alone engines + // connection should have been already made by "mdi connect" command + // only works for stand-alone engines } else { plugin = 0; if (lmp->mdicomm == nullptr) - error->all(FLERR,"Fix mdi/qm is not connected to engine via mdi connect"); + error->all(FLERR, "Fix mdi/qm is not connected to engine via mdi connect"); int nbytes = sizeof(MDI_Comm); char *ptrcomm = (char *) lmp->mdicomm; - memcpy(&mdicomm,ptrcomm,nbytes); + memcpy(&mdicomm, ptrcomm, nbytes); } } @@ -251,7 +259,7 @@ void FixMDIQM::init() if (natoms_exists) { ierr = MDI_Send_command(">NATOMS", mdicomm); if (ierr) error->all(FLERR, "MDI: >NATOMS command"); - int n = static_cast (atom->natoms); + int n = static_cast(atom->natoms); ierr = MDI_Send(&n, 1, MDI_INT, mdicomm); if (ierr) error->all(FLERR, "MDI: >NATOMS data"); @@ -263,7 +271,8 @@ void FixMDIQM::init() if (ierr) error->all(FLERR, "MDI: natoms) error->all(FLERR, "MDI: Engine has wrong atom count and does not support >NATOMS command"); + if (n != atom->natoms) + error->all(FLERR, "MDI: Engine has wrong atom count and does not support >NATOMS command"); } int elements_exists; @@ -276,8 +285,10 @@ void FixMDIQM::init() if (ierr) error->all(FLERR, "MDI: >TYPES command check"); MPI_Bcast(&types_exists, 1, MPI_INT, 0, world); - if (elements && elements_exists) send_elements(); - else if (types_exists) send_types(); + if (elements && elements_exists) + send_elements(); + else if (types_exists) + send_types(); send_box(); } @@ -304,8 +315,7 @@ void FixMDIQM::post_force(int vflag) // if simulation box dynamically changes, send current box to MDI engine - if (domain->box_change_size || domain->box_change_shape) - send_box(); + if (domain->box_change_size || domain->box_change_shape) send_box(); // gather all coords, ordered by atomID @@ -322,7 +332,7 @@ void FixMDIQM::post_force(int vflag) buf3[3 * index + 2] = x[i][2] * lmp2mdi_length; } - int n = static_cast (atom->natoms); + int n = static_cast(atom->natoms); MPI_Reduce(buf3, buf3all, 3 * n, MPI_DOUBLE, MPI_SUM, 0, world); // send current coords to MDI engine @@ -388,9 +398,9 @@ void FixMDIQM::post_force(int vflag) qm_virial_symmetric[0] = qm_virial[0] * mdi2lmp_pressure; qm_virial_symmetric[1] = qm_virial[4] * mdi2lmp_pressure; qm_virial_symmetric[2] = qm_virial[8] * mdi2lmp_pressure; - qm_virial_symmetric[3] = 0.5*(qm_virial[1]+qm_virial[3]) * mdi2lmp_pressure; - qm_virial_symmetric[4] = 0.5*(qm_virial[2]+qm_virial[6]) * mdi2lmp_pressure; - qm_virial_symmetric[5] = 0.5*(qm_virial[5]+qm_virial[7]) * mdi2lmp_pressure; + qm_virial_symmetric[3] = 0.5 * (qm_virial[1] + qm_virial[3]) * mdi2lmp_pressure; + qm_virial_symmetric[4] = 0.5 * (qm_virial[2] + qm_virial[6]) * mdi2lmp_pressure; + qm_virial_symmetric[5] = 0.5 * (qm_virial[5] + qm_virial[7]) * mdi2lmp_pressure; } // optionally set fix->virial @@ -405,8 +415,7 @@ void FixMDIQM::post_force(int vflag) volume = domain->xprd * domain->yprd; else if (domain->dimension == 3) volume = domain->xprd * domain->yprd * domain->zprd; - for (int i = 0; i < 6; i++) - virial[i] = qm_virial_symmetric[i]*volume/nprocs; + for (int i = 0; i < 6; i++) virial[i] = qm_virial_symmetric[i] * volume / nprocs; } } @@ -450,10 +459,9 @@ void FixMDIQM::reallocate() if (atom->natoms > maxbuf) { bigint nsize = atom->natoms * 3; - if (nsize > MAXSMALLINT) - error->all(FLERR, "Natoms too large to use with fix mdi/qm"); + if (nsize > MAXSMALLINT) error->all(FLERR, "Natoms too large to use with fix mdi/qm"); - maxbuf = static_cast (atom->natoms); + maxbuf = static_cast(atom->natoms); memory->destroy(ibuf1); memory->destroy(buf3); memory->destroy(buf3all); @@ -470,7 +478,7 @@ void FixMDIQM::reallocate() void FixMDIQM::send_types() { - int n = static_cast (atom->natoms); + int n = static_cast(atom->natoms); memset(ibuf1, 0, n * sizeof(int)); // use local atomID to index into ordered ibuf1 @@ -499,7 +507,7 @@ void FixMDIQM::send_types() void FixMDIQM::send_elements() { - int n = static_cast (atom->natoms); + int n = static_cast(atom->natoms); memset(ibuf1, 0, n * sizeof(int)); // use local atomID to index into ordered ibuf1 @@ -620,11 +628,10 @@ void FixMDIQM::unit_conversions() if (lmpunits == REAL) { lmp2mdi_pressure = (kelvin_to_hartree / force->boltz) / - (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr); + (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); + lmp2mdi_pressure = ev_to_hartree / (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr); mdi2lmp_pressure = 1.0 / lmp2mdi_pressure; } } diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h index 11180925b1..e06de83d4a 100644 --- a/src/MDI/fix_mdi_qm.h +++ b/src/MDI/fix_mdi_qm.h @@ -40,7 +40,7 @@ class FixMDIQM : public Fix { private: int nprocs; - int every,virialflag,addflag,connectflag; + int every, virialflag, addflag, connectflag; int plugin; int maxlocal; int sumflag; @@ -48,7 +48,7 @@ class FixMDIQM : public Fix { double qm_energy; int lmpunits; - double qm_virial[9],qm_virial_symmetric[6]; + double qm_virial[9], qm_virial_symmetric[6]; double **fqm; MDI_Comm mdicomm; diff --git a/src/MDI/library_mdi.cpp b/src/MDI/library_mdi.cpp index 85689d88b1..10f2531b24 100644 --- a/src/MDI/library_mdi.cpp +++ b/src/MDI/library_mdi.cpp @@ -48,7 +48,7 @@ command-line argument, which must be provided by the MDI driver. * \param class_obj pointer to an instance of an mdi/engine fix cast to ``void *``. * \return 0 on no error. */ -int MDI_Plugin_init_lammps(void* plugin_state) +int MDI_Plugin_init_lammps(void *plugin_state) { // initialize MDI @@ -92,11 +92,10 @@ int MDI_Plugin_init_lammps(void* plugin_state) // same as if it were called from main.cpp int mdi_argc_extra = mdi_argc + 1; - char **mdi_argv_extra = new char*[mdi_argc_extra]; + char **mdi_argv_extra = new char *[mdi_argc_extra]; mdi_argv_extra[0] = (char *) "MDI_plugin_engine"; - for (int i = 0; i < mdi_argc; i++) - mdi_argv_extra[i+1] = mdi_argv[i]; + for (int i = 0; i < mdi_argc; i++) mdi_argv_extra[i + 1] = mdi_argv[i]; void *lmp = nullptr; if (lammps_config_has_mpi_support() > 0) @@ -104,7 +103,7 @@ int MDI_Plugin_init_lammps(void* plugin_state) else lmp = lammps_open_no_mpi(mdi_argc_extra, mdi_argv_extra, nullptr); - delete [] mdi_argv_extra; + delete[] mdi_argv_extra; // process the specified input script // must contain "mdi engine" command diff --git a/src/MDI/library_mdi.h b/src/MDI/library_mdi.h index 445ffb6a94..575d181f2f 100644 --- a/src/MDI/library_mdi.h +++ b/src/MDI/library_mdi.h @@ -20,6 +20,6 @@ #include extern "C" { -int MDI_Plugin_init_lammps(void* plugin_state); +int MDI_Plugin_init_lammps(void *plugin_state); } #endif From 935eea8219f528915dbf5f6d976e7c760d6b077a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Sep 2022 15:57:34 -0400 Subject: [PATCH 71/71] test a variety of dump output frequency and starting timesteps and run lengths --- unittest/formats/test_dump_atom.cpp | 60 +++++++++++++++++++++++++++++ 1 file changed, 60 insertions(+) diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp index 0140b1a9e4..3eea4c2746 100644 --- a/unittest/formats/test_dump_atom.cpp +++ b/unittest/formats/test_dump_atom.cpp @@ -699,6 +699,66 @@ TEST_F(DumpAtomTest, binary_write_dump) delete_file(dump_file); } +TEST_F(DumpAtomTest, frequency) +{ + auto dump_file = dump_filename("frequency"); + BEGIN_HIDE_OUTPUT(); + command("dump id all atom 5 " + dump_file); + command("run 15 post no"); + command("run 12 post no"); + END_HIDE_OUTPUT(); + + // NOTE: must reset to current timestep (27) to avoid unexpected issues with following + TEST_FAILURE(".*ERROR: Cannot reset timestep with active dump - must undump first.*", + command("reset_timestep 27");); + + BEGIN_HIDE_OUTPUT(); + command("run 3 post no"); + command("undump id"); + command("reset_timestep 5"); + command("dump id all atom 10 " + dump_file); + command("dump_modify id append yes"); + command("run 20 post no"); + command("undump id"); + END_HIDE_OUTPUT(); + + std::vector expected, values; + values = extract_items(dump_file, "TIMESTEP"); + expected = {"0", "5", "10", "15", "20", "25", "30", "10", "20"}; + ASSERT_EQ(values.size(), expected.size()); + for (int i = 0; i < expected.size(); ++i) + ASSERT_THAT(values[i], Eq(expected[i])); + + BEGIN_HIDE_OUTPUT(); + command("reset_timestep 10"); + command("dump id all atom 10 " + dump_file); + command("run 20 post no"); + command("undump id"); + END_HIDE_OUTPUT(); + + values = extract_items(dump_file, "TIMESTEP"); + expected = {"10", "20", "30"}; + ASSERT_EQ(values.size(), expected.size()); + for (int i = 0; i < expected.size(); ++i) + ASSERT_THAT(values[i], Eq(expected[i])); + + BEGIN_HIDE_OUTPUT(); + command("reset_timestep 0"); + command("dump id all atom 10 " + dump_file); + command("minimize 0.0 0.0 15 30"); + command("run 20 post no"); + command("undump id"); + END_HIDE_OUTPUT(); + + values = extract_items(dump_file, "TIMESTEP"); + expected = {"0", "10", "15", "20", "30"}; + ASSERT_EQ(values.size(), expected.size()); + for (int i = 0; i < expected.size(); ++i) + ASSERT_THAT(values[i], Eq(expected[i])); + + delete_file(dump_file); +} + //------------------------------------------------------------------------------------------------- // dump_modify //-------------------------------------------------------------------------------------------------