From d6e8e044df455daf8ae147d10cc9bc439121384e Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 20 Jul 2022 09:55:19 -0600 Subject: [PATCH 01/49] 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 02/49] 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 03/49] 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 04/49] 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 05/49] 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 06/49] 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 07/49] 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 08/49] 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 09/49] 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 10/49] 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 11/49] 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 12/49] 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 13/49] 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 14/49] 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 15/49] 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 16/49] 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 17/49] 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 18/49] 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 19/49] 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 20/49] 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 21/49] 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 22/49] 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 23/49] 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 24/49] 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 25/49] 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 26/49] 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 27/49] 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 70ad53f125c395a888b3ab45cc078088a9074375 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 30 Aug 2022 09:56:22 -0600 Subject: [PATCH 28/49] 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 29/49] 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 30/49] 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 5c73befc66c212171d39bae37f14801ee364c75f Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 7 Sep 2022 13:57:20 -0600 Subject: [PATCH 31/49] 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 32/49] 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 33/49] 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 34/49] 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 35/49] 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 36/49] 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 37/49] 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 38/49] 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 39/49] 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 40/49] 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 41/49] 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 42/49] 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 43/49] 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 44/49] 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 45/49] 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 46/49] 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 47/49] 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 d1fb2244e2577d3fe06d3ae59e56974442ce2b4e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Sep 2022 15:21:42 -0400 Subject: [PATCH 48/49] 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 49/49] 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