From fe5b18d0b88a7bda70c342a64b1032edeed2378e Mon Sep 17 00:00:00 2001
From: "Himanen, Lauri (himanel1)" <lauri.himanen@aalto.fi>
Date: Mon, 9 May 2016 12:07:36 +0300
Subject: [PATCH] Started adding support for geoopt.
---
.gitignore | 9 +-
.../versions/cp2k262/commonmatcher.py | 19 +-
.../versions/cp2k262/geooptparser.py | 80 +
.../cp2k_2.6.2/geo_opt/H2O-pos-1.xyz | 15 -
test/unittests/cp2k_2.6.2/geo_opt/H2O.inp | 80 -
test/unittests/cp2k_2.6.2/geo_opt/H2O.out | 5665 -----------------
6 files changed, 104 insertions(+), 5764 deletions(-)
create mode 100644 parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
delete mode 100644 test/unittests/cp2k_2.6.2/geo_opt/H2O.inp
delete mode 100644 test/unittests/cp2k_2.6.2/geo_opt/H2O.out
diff --git a/.gitignore b/.gitignore
index 7399d1d..3fb2ba6 100644
--- a/.gitignore
+++ b/.gitignore
@@ -54,8 +54,13 @@ lib/
env/
# CP2K files
-*.wfn
-*.cube
+test/**/*.wfn
+test/**/*.cube
+test/**/*.cell
+test/**/*.restart
+test/**/*.restart.bak-1
+test/**/*.restart.bak-2
+test/**/*.restart.bak-3
parser/parser-cp2k/cp2kparser/versions/**/input_data/*.xml
parser/parser-cp2k/cp2kparser/versions/**/input_data/*.html
test/unittests/BASIS_SET
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
index 736f3ca..4710dec 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
@@ -1,9 +1,10 @@
import re
import numpy as np
-from nomadcore.simple_parser import SimpleMatcher as SM
-from inputparser import CP2KInputParser
import logging
+from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.simple_parser import extractOnCloseTriggers
+from nomadcore.caching_backend import CachingLevel
+from inputparser import CP2KInputParser
logger = logging.getLogger("nomad")
@@ -22,6 +23,20 @@ class CommonMatcher(object):
self.regex_f = "-?\d+\.\d+(?:E(?:\+|-)\d+)?" # Regex for a floating point value
self.regex_i = "-?\d+" # Regex for an integer
+ self.caching_levels = {
+ 'section_XC_functionals': CachingLevel.ForwardAndCache,
+ 'self_interaction_correction_method': CachingLevel.Cache,
+ 'cp2k_section_md_coordinates': CachingLevel.Cache,
+ 'cp2k_section_md_coordinate_atom': CachingLevel.Cache,
+ 'cp2k_md_coordinate_atom_string': CachingLevel.Cache,
+ 'cp2k_md_coordinate_atom_float': CachingLevel.Cache,
+
+ 'cp2k_section_md_forces': CachingLevel.Cache,
+ 'cp2k_section_md_force_atom': CachingLevel.Cache,
+ 'cp2k_md_force_atom_string': CachingLevel.Cache,
+ 'cp2k_md_force_atom_float': CachingLevel.Cache,
+ }
+
def adHoc_cp2k_section_cell(self):
"""Used to extract the cell information.
"""
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
new file mode 100644
index 0000000..6e646af
--- /dev/null
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
@@ -0,0 +1,80 @@
+from nomadcore.simple_parser import SimpleMatcher as SM
+from nomadcore.baseclasses import MainHierarchicalParser
+from commonmatcher import CommonMatcher
+import logging
+logger = logging.getLogger("nomad")
+
+
+#===============================================================================
+class CP2KGeoOptParser(MainHierarchicalParser):
+ """Used to parse the CP2K calculation with run types:
+ -GEO_OPT/GEOMETRY_OPTIMIZATION
+ """
+ def __init__(self, file_path, parser_context):
+ """
+ """
+ super(CP2KGeoOptParser, self).__init__(file_path, parser_context)
+ self.cm = CommonMatcher(parser_context)
+
+ # Simple matcher for run type ENERGY_FORCE, ENERGY with QUICKSTEP
+ self.geo_opt = SM(
+ " MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom",
+ forwardMatch=True,
+ subMatchers=[
+ SM( " MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom",
+ adHoc=self.adHoc_cp2k_section_quickstep_atom_information(),
+ otherMetaInfo=["atom_label", "atom_position"]
+ ),
+ SM( " SCF WAVEFUNCTION OPTIMIZATION",
+ subMatchers=[
+ SM( r" Trace\(PS\):",
+ sections=["section_scf_iteration"],
+ repeats=True,
+ subMatchers=[
+ SM( r" Exchange-correlation energy:\s+(?P<energy_XC_scf_iteration__hartree>{})".format(self.cm.regex_f)),
+ SM( r"\s+\d+\s+\S+\s+{0}\s+{0}\s+{0}\s+(?P<energy_total_scf_iteration__hartree>{0})\s+(?P<energy_change_scf_iteration__hartree>{0})".format(self.cm.regex_f)),
+ ]
+ ),
+ SM( r" \*\*\* SCF run converged in\s+(\d+) steps \*\*\*",
+ adHoc=self.adHoc_single_point_converged()
+ ),
+ SM( r" \*\*\* SCF run NOT converged \*\*\*",
+ adHoc=self.adHoc_single_point_not_converged()
+ ),
+ SM( r" Electronic kinetic energy:\s+(?P<electronic_kinetic_energy__hartree>{})".format(self.cm.regex_f)),
+ SM( r" ENERGY\| Total FORCE_EVAL \( \w+ \) energy \(a\.u\.\):\s+(?P<energy_total__hartree>{0})".format(self.cm.regex_f)),
+ SM( r" ATOMIC FORCES in \[a\.u\.\]"),
+ SM( r" # Atom Kind Element X Y Z",
+ adHoc=self.adHoc_atom_forces()
+ ),
+ ]
+ )
+ ]
+ )
+
+ # Compose root matcher according to the run type. This way the
+ # unnecessary regex parsers will not be compiled and searched. Saves
+ # computational time.
+ self.root_matcher = SM("",
+ forwardMatch=True,
+ sections=['section_run', "section_single_configuration_calculation", "section_system_description", "section_method"],
+ subMatchers=[
+ self.cm.header(),
+ self.geo_opt
+ ]
+ )
+ #=======================================================================
+ # The cache settings
+ self.caching_level_for_metaname = self.cm.caching_levels
+
+ #=======================================================================
+ # The additional onClose trigger functions
+ self.onClose = self.cm.getOnCloseTriggers()
+
+ #===========================================================================
+ # onClose triggers. These are specific to this main parser, common
+ # triggers are imprted from commonmatchers module.
+
+ #===========================================================================
+ # adHoc functions. Primarily these
+ # functions are used for data that is formatted as a table or a list.
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz b/test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz
index bce84df..f6adf3e 100644
--- a/test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz
+++ b/test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz
@@ -43,18 +43,3 @@
O 12.2353220000 1.3766420000 10.8698800000
H 12.4752917518 2.2561254118 11.2121163217
H 11.9031806595 1.5481019598 9.9671120050
- 3
- i = 10, E = -17.1646204237
- O 12.2353220000 1.3766420000 10.8698800000
- H 12.4755864059 2.2562726297 11.2125118440
- H 11.9026358443 1.5480115451 9.9673498890
- 3
- i = 11, E = -17.1646204766
- O 12.2353220000 1.3766420000 10.8698800000
- H 12.4754906682 2.2560912723 11.2123985687
- H 11.9026556670 1.5480524898 9.9673305122
- 3
- i = 12, E = -17.1646347711
- O 12.2353220000 1.3766420000 10.8698800000
- H 12.4754916182 2.2560930719 11.2123996927
- H 11.9026554703 1.5480520836 9.9673307045
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/H2O.inp b/test/unittests/cp2k_2.6.2/geo_opt/H2O.inp
deleted file mode 100644
index 9de89b4..0000000
--- a/test/unittests/cp2k_2.6.2/geo_opt/H2O.inp
+++ /dev/null
@@ -1,80 +0,0 @@
-&GLOBAL
- PROJECT H2O
- RUN_TYPE GEO_OPT
- PRINT_LEVEL LOW
-&END GLOBAL
-&FORCE_EVAL
- METHOD QS
- &SUBSYS
- &CELL
- ABC 12.4138 12.4138 12.4138
- &END CELL
- &COORD
- O 12.235322 1.376642 10.869880
- H 12.415139 2.233125 11.257611
- H 11.922476 1.573799 9.986994
- &END COORD
- &KIND H
- BASIS_SET DZVP-GTH-PADE
- POTENTIAL GTH-PADE-q1
- &END KIND
- &KIND O
- BASIS_SET DZVP-GTH-PADE
- POTENTIAL GTH-PADE-q6
- &END KIND
- &END SUBSYS
- &DFT
- BASIS_SET_FILE_NAME ./BASIS_SET
- POTENTIAL_FILE_NAME ./POTENTIAL
- &QS
- EPS_DEFAULT 1.0E-7
- &END QS
- &MGRID
- CUTOFF 200
- NGRIDS 4
- REL_CUTOFF 30
- &END MGRID
- &SCF
- SCF_GUESS ATOMIC
- EPS_SCF 1.0E-05
- MAX_SCF 200
- &DIAGONALIZATION T
- ALGORITHM STANDARD
- &END DIAGONALIZATION
- &MIXING T
- ALPHA 0.5
- METHOD PULAY_MIXING
- NPULAY 5
- &END MIXING
- &PRINT
- &RESTART OFF
- &END RESTART
- &END PRINT
- &END SCF
- &XC
- &XC_FUNCTIONAL PADE
- &END XC_FUNCTIONAL
- &END XC
- &END DFT
-&END FORCE_EVAL
-&MOTION
- &GEO_OPT
- TYPE MINIMIZATION
- MAX_DR 1.0E-03
- MAX_FORCE 1.0E-03
- RMS_DR 1.0E-03
- RMS_FORCE 1.0E-03
- MAX_ITER 200
- OPTIMIZER CG
- &CG
- MAX_STEEP_STEPS 0
- RESTART_LIMIT 9.0E-01
- &END CG
- &END GEO_OPT
- &CONSTRAINT
- &FIXED_ATOMS
- COMPONENTS_TO_FIX XYZ
- LIST 1
- &END FIXED_ATOMS
- &END CONSTRAINT
-&END MOTION
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/H2O.out b/test/unittests/cp2k_2.6.2/geo_opt/H2O.out
deleted file mode 100644
index 2f2c745..0000000
--- a/test/unittests/cp2k_2.6.2/geo_opt/H2O.out
+++ /dev/null
@@ -1,5665 +0,0 @@
- DBCSR| Multiplication driver SMM
- DBCSR| Multiplication stack size 1000
- DBCSR| Multiplication stack buffers 0
- DBCSR| Multiplication size stacks 3
-
-
- **** **** ****** ** PROGRAM STARTED AT 2013-12-03 19:16:22.468
- ***** ** *** *** ** PROGRAM STARTED ON spring.kcl.ac.uk
- ** **** ****** PROGRAM STARTED BY tong
- ***** ** ** ** ** PROGRAM PROCESS ID 24417
- **** ** ******* ** PROGRAM STARTED IN /home/tong/tutorials/geometry_optimis
- ation/example_1
-
- CP2K| version string: CP2K version 2.5 (Development Version)
- CP2K| source code revision number: git:071de34
- CP2K| is freely available from http://www.cp2k.org/
- CP2K| Program compiled at Thu Oct 24 15:34:30 BST 2013
- CP2K| Program compiled on spring.kcl.ac.uk
- CP2K| Program compiled for Linux-spring-gfortran
- CP2K| Input file name H2O.inp
-
- GLOBAL| Force Environment number 1
- GLOBAL| Basis set file name ./BASIS_SET
- GLOBAL| Geminal file name BASIS_GEMINAL
- GLOBAL| Potential file name ./POTENTIAL
- GLOBAL| MM Potential file name MM_POTENTIAL
- GLOBAL| Coordinate file name __STD_INPUT__
- GLOBAL| Method name CP2K
- GLOBAL| Project name H2O
- GLOBAL| Preferred FFT library FFTW3
- GLOBAL| Run type GEO_OPT
- GLOBAL| All-to-all communication in single precision F
- GLOBAL| FFTs using library dependent lengths F
- GLOBAL| Global print level LOW
- GLOBAL| Total number of message passing processes 1
- GLOBAL| Number of threads for this process 1
- GLOBAL| This output is from process 0
-
- MEMORY| system memory details [Kb]
- MEMORY| rank 0 min max average
- MEMORY| MemTotal 65362240 65362240 65362240 65362240
- MEMORY| MemFree 63578732 63578732 63578732 63578732
- MEMORY| Buffers 430200 430200 430200 430200
- MEMORY| Cached 866244 866244 866244 866244
- MEMORY| Slab 303724 303724 303724 303724
- MEMORY| SReclaimable 0 0 0 0
- MEMORY| MemLikelyFree 64875176 64875176 64875176 64875176
-
-
- GENERATE| Preliminary Number of Bonds generated: 0
- GENERATE| Achieved consistency in connectivity generation.
-
- *******************************************************************************
- *******************************************************************************
- ** **
- ** ##### ## ## **
- ** ## ## ## ## ## **
- ** ## ## ## ###### **
- ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
- ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
- ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
- ** ## ### ## ## ## ## ## ## ## ## ## ## **
- ** ####### ##### ## ##### ## ## #### ## ##### ## **
- ** ## ## **
- ** **
- ** ... make the atoms dance **
- ** **
- ** Copyright (C) by CP2K Developers Group (2000 - 2013) **
- ** **
- *******************************************************************************
-
-
- SCF PARAMETERS Density guess: ATOMIC
- --------------------------------------------------------
- max_scf: 200
- max_scf_history: 0
- max_diis: 4
- --------------------------------------------------------
- eps_scf: 1.00E-05
- eps_scf_history: 0.00E+00
- eps_diis: 1.00E-01
- eps_eigval: 1.00E-05
- --------------------------------------------------------
- level_shift [a.u.]: 0.00
- --------------------------------------------------------
- Mixing method: PULAY_MIXING
- charge density mixing in g-space
- --------------------------------------------------------
- No outer SCF
-
- *******************************************************************************
- *** STARTING GEOMETRY OPTIMIZATION ***
- *** CONJUGATE GRADIENTS ***
- *******************************************************************************
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Extrapolation method: initial_guess
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 NoMix/Diag. 0.50E+00 0.6 1.14126074 -17.0091284306 -1.70E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.37692421 -15.9319529123 1.08E+00
- 3 Pulay/Diag. 0.50E+00 1.1 0.08104039 -17.4315722690 -1.50E+00
- 4 Pulay/Diag. 0.50E+00 1.1 0.01022197 -17.1557819144 2.76E-01
- 5 Pulay/Diag. 0.50E+00 1.1 0.00392885 -17.1916748347 -3.59E-02
- 6 Pulay/Diag. 0.50E+00 1.1 0.00130980 -17.1693054239 2.24E-02
- 7 Pulay/Diag. 0.50E+00 1.1 0.00059051 -17.1649261163 4.38E-03
- 8 Pulay/Diag. 0.50E+00 1.1 0.00056162 -17.1645402028 3.86E-04
- 9 Pulay/Diag. 0.50E+00 1.1 0.00020889 -17.1637669166 7.73E-04
- 10 Pulay/Diag. 0.50E+00 1.1 0.00008745 -17.1638478825 -8.10E-05
- 11 Pulay/Diag. 0.50E+00 1.1 0.00003405 -17.1636663285 1.82E-04
- 12 Pulay/Diag. 0.50E+00 1.1 0.00001742 -17.1637269776 -6.06E-05
- 13 Pulay/Diag. 0.50E+00 1.1 0.00000474 -17.1636724752 5.45E-05
-
- *** SCF run converged in 13 steps ***
-
-
- Electronic density on regular grids: -8.0000016694 -0.0000016694
- Core density on regular grids: 7.9999999260 -0.0000000740
- Total charge density on r-space grids: -0.0000017433
- Total charge density g-space grids: -0.0000017433
-
- Overlap energy of the core charge distribution: 0.00000008790619
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.88082901797401
- Hartree energy: 17.93243606773645
- Exchange-correlation energy: -4.14404710293828
-
- Total energy: -17.16367247523647
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163667082526779
-
-
- -------- Informations at step = 0 ------------
- Optimization Method = SD
- Total Energy = -17.1636670825
- Used time = 16.051
- ---------------------------------------------------
-
- --------------------------
- OPTIMIZATION STEP: 1
- --------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 0
-
- B(1) = 1.000000
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00000319 -17.1636670825 -1.72E+01
-
- *** SCF run converged in 1 steps ***
-
-
- Electronic density on regular grids: -8.0000016694 -0.0000016694
- Core density on regular grids: 7.9999999260 -0.0000000740
- Total charge density on r-space grids: -0.0000017433
- Total charge density g-space grids: -0.0000017433
-
- Overlap energy of the core charge distribution: 0.00000008790619
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.88083641142988
- Hartree energy: 17.93243528069200
- Exchange-correlation energy: -4.14404831664001
-
- Total energy: -17.16366708252677
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163667082526775
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 0
-
- B(1) = 2.000000
- B(2) = -1.000000
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.09314893 -17.1596411102 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.0 0.05242231 -17.3364934962 -1.77E-01
- 3 Pulay/Diag. 0.50E+00 1.1 0.01721066 -17.1071065770 2.29E-01
- 4 Pulay/Diag. 0.50E+00 1.1 0.00188574 -17.1639028607 -5.68E-02
- 5 Pulay/Diag. 0.50E+00 1.1 0.00038991 -17.1591802039 4.72E-03
- 6 Pulay/Diag. 0.50E+00 1.1 0.00015544 -17.1608426971 -1.66E-03
- 7 Pulay/Diag. 0.50E+00 1.1 0.00004638 -17.1613983340 -5.56E-04
- 8 Pulay/Diag. 0.50E+00 1.2 0.00003099 -17.1614614029 -6.31E-05
- 9 Pulay/Diag. 0.50E+00 1.2 0.00001176 -17.1614750194 -1.36E-05
- 10 Pulay/Diag. 0.50E+00 1.2 0.00000549 -17.1614738322 1.19E-06
-
- *** SCF run converged in 10 steps ***
-
-
- Electronic density on regular grids: -8.0000016489 -0.0000016489
- Core density on regular grids: 7.9999997971 -0.0000002029
- Total charge density on r-space grids: -0.0000018518
- Total charge density g-space grids: -0.0000018518
-
- Overlap energy of the core charge distribution: 0.00000000989725
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.69954411811351
- Hartree energy: 18.06385524344190
- Exchange-correlation energy: -4.09198265770862
-
- Total energy: -17.16147383217079
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.161473832170792
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 1
-
- B(1) = 2.500000
- B(2) = -2.000000
- B(3) = 0.500000
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.35670575 -17.0997779604 -1.71E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.17256417 -16.4457222936 6.54E-01
- 3 Pulay/Diag. 0.50E+00 1.1 0.05554014 -17.2035105556 -7.58E-01
- 4 Pulay/Diag. 0.50E+00 1.1 0.01055538 -17.1068669901 9.66E-02
- 5 Pulay/Diag. 0.50E+00 1.2 0.00166654 -17.1409680444 -3.41E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00065723 -17.1348781226 6.09E-03
- 7 Pulay/Diag. 0.50E+00 1.2 0.00017923 -17.1331525275 1.73E-03
- 8 Pulay/Diag. 0.50E+00 1.2 0.00016873 -17.1329573629 1.95E-04
- 9 Pulay/Diag. 0.50E+00 1.2 0.00004880 -17.1328642651 9.31E-05
- 10 Pulay/Diag. 0.50E+00 1.2 0.00002857 -17.1328976616 -3.34E-05
- 11 Pulay/Diag. 0.50E+00 1.2 0.00000781 -17.1328740965 2.36E-05
-
- *** SCF run converged in 11 steps ***
-
-
- Electronic density on regular grids: -8.0000016501 -0.0000016501
- Core density on regular grids: 7.9999997218 -0.0000002782
- Total charge density on r-space grids: -0.0000019283
- Total charge density g-space grids: -0.0000019283
-
- Overlap energy of the core charge distribution: 0.00000234899953
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 13.24448189418320
- Hartree energy: 17.69629833702023
- Exchange-correlation energy: -4.24076613080539
-
- Total energy: -17.13287409651727
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.132874096517270
-
-
- *******************************************************************************
- *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
- *******************************************************************************
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 2
-
- B(1) = 2.800000
- B(2) = -2.800000
- B(3) = 1.200000
- B(4) = -0.200000
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.81656101 -17.0612665052 -1.71E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.32206409 -18.3378181460 -1.28E+00
- 3 Pulay/Diag. 0.50E+00 1.1 0.10971166 -16.8855067378 1.45E+00
- 4 Pulay/Diag. 0.50E+00 1.1 0.01798009 -17.2034938506 -3.18E-01
- 5 Pulay/Diag. 0.50E+00 1.1 0.00242339 -17.1508777852 5.26E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00081669 -17.1607007064 -9.82E-03
- 7 Pulay/Diag. 0.50E+00 1.2 0.00027040 -17.1633320812 -2.63E-03
- 8 Pulay/Diag. 0.50E+00 1.2 0.00019397 -17.1636753049 -3.43E-04
- 9 Pulay/Diag. 0.50E+00 1.2 0.00006461 -17.1637164178 -4.11E-05
- 10 Pulay/Diag. 0.50E+00 1.2 0.00002902 -17.1636878620 2.86E-05
- 11 Pulay/Diag. 0.50E+00 1.2 0.00001741 -17.1636771203 1.07E-05
- 12 Pulay/Diag. 0.50E+00 1.2 0.00000536 -17.1636746497 2.47E-06
-
- *** SCF run converged in 12 steps ***
-
-
- Electronic density on regular grids: -8.0000016694 -0.0000016694
- Core density on regular grids: 7.9999999260 -0.0000000740
- Total charge density on r-space grids: -0.0000017433
- Total charge density g-space grids: -0.0000017433
-
- Overlap energy of the core charge distribution: 0.00000008790619
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.88081888982946
- Hartree energy: 17.93244598082056
- Exchange-correlation energy: -4.14404906235695
-
- Total energy: -17.16367464971557
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163667082526242
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.65602547 -17.0592440578 -1.71E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.42094204 -15.6568085897 1.40E+00
- 3 Pulay/Diag. 0.50E+00 1.1 0.12091188 -17.5105859460 -1.85E+00
- 4 Pulay/Diag. 0.50E+00 1.1 0.01071531 -17.1551034320 3.55E-01
- 5 Pulay/Diag. 0.50E+00 1.2 0.00331085 -17.1821879153 -2.71E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00133765 -17.1693084599 1.29E-02
- 7 Pulay/Diag. 0.50E+00 1.2 0.00044932 -17.1649104554 4.40E-03
- 8 Pulay/Diag. 0.50E+00 1.2 0.00031926 -17.1643558972 5.55E-04
- 9 Pulay/Diag. 0.50E+00 1.2 0.00010877 -17.1640915693 2.64E-04
- 10 Pulay/Diag. 0.50E+00 1.2 0.00005875 -17.1641580185 -6.64E-05
- 11 Pulay/Diag. 0.50E+00 1.2 0.00001449 -17.1640970467 6.10E-05
- 12 Pulay/Diag. 0.50E+00 1.2 0.00000563 -17.1641253297 -2.83E-05
-
- *** SCF run converged in 12 steps ***
-
-
- Electronic density on regular grids: -8.0000016667 -0.0000016667
- Core density on regular grids: 7.9999997526 -0.0000002474
- Total charge density on r-space grids: -0.0000019141
- Total charge density g-space grids: -0.0000019141
-
- Overlap energy of the core charge distribution: 0.00000002993139
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.78640769380675
- Hartree energy: 17.99968668426500
- Exchange-correlation energy: -4.11732919182507
-
- Total energy: -17.16412532973676
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164119921466458
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.25607537 -17.1496587234 -1.71E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.14812337 -17.6889529824 -5.39E-01
- 3 Pulay/Diag. 0.50E+00 1.1 0.04632243 -17.0213739009 6.68E-01
- 4 Pulay/Diag. 0.50E+00 1.1 0.00488297 -17.1704574872 -1.49E-01
- 5 Pulay/Diag. 0.50E+00 1.1 0.00098556 -17.1590405561 1.14E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00037165 -17.1629843709 -3.94E-03
- 7 Pulay/Diag. 0.50E+00 1.2 0.00012790 -17.1642104659 -1.23E-03
- 8 Pulay/Diag. 0.50E+00 1.2 0.00008048 -17.1643615861 -1.51E-04
- 9 Pulay/Diag. 0.50E+00 1.2 0.00002814 -17.1643652869 -3.70E-06
- 10 Pulay/Diag. 0.50E+00 1.2 0.00001260 -17.1643516040 1.37E-05
- 11 Pulay/Diag. 0.50E+00 1.2 0.00000609 -17.1643466946 4.91E-06
-
- *** SCF run converged in 11 steps ***
-
-
- Electronic density on regular grids: -8.0000016641 -0.0000016641
- Core density on regular grids: 7.9999997913 -0.0000002087
- Total charge density on r-space grids: -0.0000018728
- Total charge density g-space grids: -0.0000018728
-
- Overlap energy of the core charge distribution: 0.00000004390668
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81880460581665
- Hartree energy: 17.97632913086666
- Exchange-correlation energy: -4.12658992930718
-
- Total energy: -17.16434669463202
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344232801547
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.01620034 -17.1643144601 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00671754 -17.1421863988 2.21E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00153561 -17.1709307686 -2.87E-02
- 4 Pulay/Diag. 0.50E+00 1.1 0.00006308 -17.1640374947 6.89E-03
- 5 Pulay/Diag. 0.50E+00 1.2 0.00001385 -17.1642837612 -2.46E-04
- 6 Pulay/Diag. 0.50E+00 1.2 0.00000890 -17.1643184929 -3.47E-05
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0000016642 -0.0000016642
- Core density on regular grids: 7.9999997958 -0.0000002042
- Total charge density on r-space grids: -0.0000018684
- Total charge density g-space grids: -0.0000018684
-
- Overlap energy of the core charge distribution: 0.00000004471872
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82041060723368
- Hartree energy: 17.97519871941514
- Exchange-correlation energy: -4.12703731838550
-
- Total energy: -17.16431849293280
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344750827542
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.03406702 -17.1640999970 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.01669989 -17.1042489171 5.99E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00562704 -17.1789823745 -7.47E-02
- 4 Pulay/Diag. 0.50E+00 1.1 0.00080420 -17.1628295901 1.62E-02
- 5 Pulay/Diag. 0.50E+00 1.2 0.00014566 -17.1651708651 -2.34E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00005877 -17.1645696322 6.01E-04
- 7 Pulay/Diag. 0.50E+00 1.2 0.00001630 -17.1643757592 1.94E-04
- 8 Pulay/Diag. 0.50E+00 1.2 0.00001289 -17.1643537465 2.20E-05
- 9 Pulay/Diag. 0.50E+00 1.2 0.00000429 -17.1643432927 1.05E-05
-
- *** SCF run converged in 9 steps ***
-
-
- Electronic density on regular grids: -8.0000016643 -0.0000016643
- Core density on regular grids: 7.9999997977 -0.0000002023
- Total charge density on r-space grids: -0.0000018665
- Total charge density g-space grids: -0.0000018665
-
- Overlap energy of the core charge distribution: 0.00000004502459
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82098050186069
- Hartree energy: 17.97477184026135
- Exchange-correlation energy: -4.12720513395545
-
- Total energy: -17.16434329272366
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344686958589
-
-
- *******************************************************************************
- *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
- *******************************************************************************
-
- -------- Informations at step = 1 ------------
- Optimization Method = SD
- Total Energy = -17.1643447508
- Real energy change = -0.0006776683
- Decrease in energy = YES
- Used time = 90.837
-
- Convergence check :
- Max. step size = 0.0336570168
- Conv. limit for step size = 0.0010000000
- Convergence in step size = NO
- RMS step size = 0.0168136889
- Conv. limit for RMS step = 0.0010000000
- Convergence in RMS step = NO
- Max. gradient = 0.0182785685
- Conv. limit for gradients = 0.0010000000
- Conv. for gradients = NO
- RMS gradient = 0.0091312361
- Conv. limit for RMS grad. = 0.0010000000
- Conv. for gradients = NO
- ---------------------------------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.01125367 -17.1643176223 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00576001 -17.1849798946 -2.07E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00190123 -17.1591895975 2.58E-02
- 4 Pulay/Diag. 0.50E+00 1.1 0.00025408 -17.1647958475 -5.61E-03
- 5 Pulay/Diag. 0.50E+00 1.1 0.00004687 -17.1640832862 7.13E-04
- 6 Pulay/Diag. 0.50E+00 1.2 0.00001866 -17.1642752777 -1.92E-04
- 7 Pulay/Diag. 0.50E+00 1.2 0.00000508 -17.1643364606 -6.12E-05
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0000016642 -0.0000016642
- Core density on regular grids: 7.9999997958 -0.0000002042
- Total charge density on r-space grids: -0.0000018684
- Total charge density g-space grids: -0.0000018684
-
- Overlap energy of the core charge distribution: 0.00000004471872
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82039054547135
- Hartree energy: 17.97520433100699
- Exchange-correlation energy: -4.12704083590046
-
- Total energy: -17.16433646061824
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344750825521
-
-
- --------------------------
- OPTIMIZATION STEP: 2
- --------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00178634 -17.1643440672 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00091688 -17.1610761917 3.27E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00029574 -17.1651676270 -4.09E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00003862 -17.1642796677 8.88E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00000742 -17.1643874695 -1.08E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016642 -0.0000016642
- Core density on regular grids: 7.9999997958 -0.0000002042
- Total charge density on r-space grids: -0.0000018684
- Total charge density g-space grids: -0.0000018684
-
- Overlap energy of the core charge distribution: 0.00000004471872
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82035479376651
- Hartree energy: 17.97518460709966
- Exchange-correlation energy: -4.12703636918320
-
- Total energy: -17.16438746951314
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164387469513144
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.01883382 -17.1642290770 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00144760 -17.1634885418 7.41E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00076880 -17.1633552375 1.33E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00065799 -17.1618509856 1.50E-03
- 5 Pulay/Diag. 0.50E+00 1.2 0.00010833 -17.1647392637 -2.89E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00001867 -17.1643040430 4.35E-04
- 7 Pulay/Diag. 0.50E+00 1.2 0.00000510 -17.1642924469 1.16E-05
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0000016383 -0.0000016383
- Core density on regular grids: 7.9999996330 -0.0000003670
- Total charge density on r-space grids: -0.0000020054
- Total charge density g-space grids: -0.0000020054
-
- Overlap energy of the core charge distribution: 0.00000004717883
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82261556545921
- Hartree energy: 17.97352730351612
- Exchange-correlation energy: -4.12754481712457
-
- Total energy: -17.16429244688525
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164292446885248
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.08748390 -17.1626675359 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00869882 -17.1744207651 -1.18E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00492822 -17.1688112015 5.61E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00406450 -17.1801885582 -1.14E-02
- 5 Pulay/Diag. 0.50E+00 1.2 0.00040090 -17.1624285631 1.78E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00009738 -17.1637709580 -1.34E-03
- 7 Pulay/Diag. 0.50E+00 1.2 0.00002626 -17.1638620215 -9.11E-05
- 8 Pulay/Diag. 0.50E+00 1.2 0.00001440 -17.1638886655 -2.66E-05
- 9 Pulay/Diag. 0.50E+00 1.2 0.00000574 -17.1638927611 -4.10E-06
-
- *** SCF run converged in 9 steps ***
-
-
- Electronic density on regular grids: -8.0000017083 -0.0000017083
- Core density on regular grids: 8.0000001303 0.0000001303
- Total charge density on r-space grids: -0.0000015780
- Total charge density g-space grids: -0.0000015780
-
- Overlap energy of the core charge distribution: 0.00000004628670
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81660493871823
- Hartree energy: 17.97844033432607
- Exchange-correlation energy: -4.12604753450010
-
- Total energy: -17.16389276108394
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163892761083936
-
-
- *******************************************************************************
- *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
- *******************************************************************************
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.15723552 -17.1604095236 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.01562662 -17.1432337173 1.72E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00898724 -17.1560328507 -1.28E-02
- 4 Pulay/Diag. 0.50E+00 1.1 0.00721788 -17.1350673719 2.10E-02
- 5 Pulay/Diag. 0.50E+00 1.2 0.00066790 -17.1668046428 -3.17E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00011713 -17.1646401959 2.16E-03
- 7 Pulay/Diag. 0.50E+00 1.2 0.00003686 -17.1644159587 2.24E-04
- 8 Pulay/Diag. 0.50E+00 1.2 0.00002621 -17.1643583423 5.76E-05
- 9 Pulay/Diag. 0.50E+00 1.2 0.00000848 -17.1643494315 8.91E-06
-
- *** SCF run converged in 9 steps ***
-
-
- Electronic density on regular grids: -8.0000016642 -0.0000016642
- Core density on regular grids: 7.9999997958 -0.0000002042
- Total charge density on r-space grids: -0.0000018684
- Total charge density g-space grids: -0.0000018684
-
- Overlap energy of the core charge distribution: 0.00000004471872
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82038529157481
- Hartree energy: 17.97519571173878
- Exchange-correlation energy: -4.12703993359810
-
- Total energy: -17.16434943148063
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344750795269
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.13386955 -17.1615670512 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00966117 -17.1737748910 -1.22E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00594804 -17.1716119666 2.16E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00501011 -17.1839350126 -1.23E-02
- 5 Pulay/Diag. 0.50E+00 1.2 0.00065728 -17.1617524052 2.22E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00015268 -17.1642248403 -2.47E-03
- 7 Pulay/Diag. 0.50E+00 1.2 0.00004198 -17.1643147907 -9.00E-05
- 8 Pulay/Diag. 0.50E+00 1.2 0.00002149 -17.1643473827 -3.26E-05
- 9 Pulay/Diag. 0.50E+00 1.2 0.00000818 -17.1643506375 -3.25E-06
-
- *** SCF run converged in 9 steps ***
-
-
- Electronic density on regular grids: -8.0000016504 -0.0000016504
- Core density on regular grids: 7.9999997078 -0.0000002922
- Total charge density on r-space grids: -0.0000019427
- Total charge density g-space grids: -0.0000019427
-
- Overlap energy of the core charge distribution: 0.00000004558986
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82151176777913
- Hartree energy: 17.97433028642683
- Exchange-correlation energy: -4.12730219139964
-
- Total energy: -17.16435063751867
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164352299703623
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.04824996 -17.1639997701 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00397166 -17.1591825776 4.82E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00250056 -17.1616821905 -2.50E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00204121 -17.1560800792 5.60E-03
- 5 Pulay/Diag. 0.50E+00 1.2 0.00020231 -17.1651227524 -9.04E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00004162 -17.1644354739 6.87E-04
- 7 Pulay/Diag. 0.50E+00 1.2 0.00001091 -17.1643772083 5.83E-05
- 8 Pulay/Diag. 0.50E+00 1.2 0.00000793 -17.1643612339 1.60E-05
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0000016556 -0.0000016556
- Core density on regular grids: 7.9999997426 -0.0000002574
- Total charge density on r-space grids: -0.0000019130
- Total charge density g-space grids: -0.0000019130
-
- Overlap energy of the core charge distribution: 0.00000004515717
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82106224146502
- Hartree energy: 17.97466564791540
- Exchange-correlation energy: -4.12719862255560
-
- Total energy: -17.16436123393285
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164357819318919
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00294651 -17.1643568951 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00035415 -17.1641481903 2.09E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00015403 -17.1642082488 -6.01E-05
- 4 Pulay/Diag. 0.50E+00 1.1 0.00012071 -17.1639031901 3.05E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00001802 -17.1644264066 -5.23E-04
- 6 Pulay/Diag. 0.50E+00 1.2 0.00000192 -17.1643591881 6.72E-05
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0000016555 -0.0000016555
- Core density on regular grids: 7.9999997417 -0.0000002583
- Total charge density on r-space grids: -0.0000019138
- Total charge density g-space grids: -0.0000019138
-
- Overlap energy of the core charge distribution: 0.00000004516714
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82107323008925
- Hartree energy: 17.97465868239386
- Exchange-correlation energy: -4.12720059978790
-
- Total energy: -17.16435918805249
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164357823356635
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00802053 -17.1643473607 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00075089 -17.1651422053 -7.95E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00042236 -17.1648297687 3.12E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00035232 -17.1657594648 -9.30E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00004055 -17.1642053519 1.55E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00000852 -17.1643479116 -1.43E-04
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0000016554 -0.0000016554
- Core density on regular grids: 7.9999997412 -0.0000002588
- Total charge density on r-space grids: -0.0000019143
- Total charge density g-space grids: -0.0000019143
-
- Overlap energy of the core charge distribution: 0.00000004517292
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82108857879664
- Hartree energy: 17.97465659363417
- Exchange-correlation energy: -4.12720258330051
-
- Total energy: -17.16434791161162
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164357822016584
-
-
- *******************************************************************************
- *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
- *******************************************************************************
-
- -------- Informations at step = 2 ------------
- Optimization Method = CG
- Total Energy = -17.1643578234
- Real energy change = -0.0000130725
- Decrease in energy = YES
- Used time = 84.833
-
- Convergence check :
- Max. step size = 0.0084583772
- Conv. limit for step size = 0.0010000000
- Convergence in step size = NO
- RMS step size = 0.0041001011
- Conv. limit for RMS step = 0.0010000000
- Convergence in RMS step = NO
- Max. gradient = 0.0014597313
- Conv. limit for gradients = 0.0010000000
- Conv. for gradients = NO
- RMS gradient = 0.0007075880
- Conv. limit for RMS grad. = 0.0010000000
- Conv. in RMS gradients = YES
- ---------------------------------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00252682 -17.1643567924 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00022895 -17.1641115745 2.45E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00013301 -17.1642100229 -9.84E-05
- 4 Pulay/Diag. 0.50E+00 1.1 0.00011032 -17.1639166656 2.93E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00001229 -17.1644042656 -4.88E-04
- 6 Pulay/Diag. 0.50E+00 1.2 0.00000255 -17.1643612620 4.30E-05
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0000016555 -0.0000016555
- Core density on regular grids: 7.9999997417 -0.0000002583
- Total charge density on r-space grids: -0.0000019138
- Total charge density g-space grids: -0.0000019138
-
- Overlap energy of the core charge distribution: 0.00000004516714
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82107156098274
- Hartree energy: 17.97465818333018
- Exchange-correlation energy: -4.12720050558456
-
- Total energy: -17.16436126201933
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164357823356244
-
-
- --------------------------
- OPTIMIZATION STEP: 3
- --------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00011612 -17.1643578208 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.0 0.00000902 -17.1643628545 -5.03E-06
-
- *** SCF run converged in 2 steps ***
-
-
- Electronic density on regular grids: -8.0000016554 -0.0000016554
- Core density on regular grids: 7.9999997417 -0.0000002583
- Total charge density on r-space grids: -0.0000019137
- Total charge density g-space grids: -0.0000019137
-
- Overlap energy of the core charge distribution: 0.00000004516714
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82105997632089
- Hartree energy: 17.97466712860896
- Exchange-correlation energy: -4.12719945867212
-
- Total energy: -17.16436285448997
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164362854489966
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00461243 -17.1643678820 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00040361 -17.1635722282 7.96E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00019446 -17.1643687561 -7.97E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00011950 -17.1638664436 5.02E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000776 -17.1643963231 -5.30E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016539 -0.0000016539
- Core density on regular grids: 7.9999997123 -0.0000002877
- Total charge density on r-space grids: -0.0000019416
- Total charge density g-space grids: -0.0000019416
-
- Overlap energy of the core charge distribution: 0.00000004552175
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82200131109398
- Hartree energy: 17.97394011312336
- Exchange-correlation energy: -4.12744724697194
-
- Total energy: -17.16439632314768
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164396323147677
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00173076 -17.1643777394 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.0 0.00015096 -17.1646606755 -2.83E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00008404 -17.1644101813 2.50E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00005342 -17.1646043347 -1.94E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000379 -17.1643664682 2.38E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016515 -0.0000016515
- Core density on regular grids: 7.9999996759 -0.0000003241
- Total charge density on r-space grids: -0.0000019756
- Total charge density g-space grids: -0.0000019756
-
- Overlap energy of the core charge distribution: 0.00000004610784
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82348828553160
- Hartree energy: 17.97285991155271
- Exchange-correlation energy: -4.12782416552370
-
- Total energy: -17.16436646824639
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164366468246385
-
-
- *******************************************************************************
- *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
- *******************************************************************************
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.01629198 -17.1643381474 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.0 0.00134289 -17.1671420505 -2.80E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00065009 -17.1643133656 2.83E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00038072 -17.1660153805 -1.70E-03
- 5 Pulay/Diag. 0.50E+00 1.1 0.00002188 -17.1642923505 1.72E-03
- 6 Pulay/Diag. 0.50E+00 1.1 0.00000626 -17.1643482650 -5.59E-05
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0000016539 -0.0000016539
- Core density on regular grids: 7.9999997123 -0.0000002877
- Total charge density on r-space grids: -0.0000019416
- Total charge density g-space grids: -0.0000019416
-
- Overlap energy of the core charge distribution: 0.00000004552175
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82203800046740
- Hartree energy: 17.97395300977982
- Exchange-correlation energy: -4.12744877482764
-
- Total energy: -17.16434826497350
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164370582764310
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.02780149 -17.1642809191 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.0 0.00230834 -17.1596403680 4.64E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00111811 -17.1644751494 -4.83E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00065338 -17.1615545701 2.92E-03
- 5 Pulay/Diag. 0.50E+00 1.1 0.00003859 -17.1645166665 -2.96E-03
- 6 Pulay/Diag. 0.50E+00 1.1 0.00001113 -17.1644175312 9.91E-05
- 7 Pulay/Diag. 0.50E+00 1.1 0.00000330 -17.1643877160 2.98E-05
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0000016528 -0.0000016528
- Core density on regular grids: 7.9999996925 -0.0000003075
- Total charge density on r-space grids: -0.0000019603
- Total charge density g-space grids: -0.0000019603
-
- Overlap energy of the core charge distribution: 0.00000004581312
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82275441182310
- Hartree energy: 17.97338766253627
- Exchange-correlation energy: -4.12763929025080
-
- Total energy: -17.16438771599315
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164375831954104
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.01978728 -17.1643284892 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.0 0.00160598 -17.1675890749 -3.26E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00080388 -17.1644326190 3.16E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00048815 -17.1664926165 -2.06E-03
- 5 Pulay/Diag. 0.50E+00 1.1 0.00002913 -17.1642774325 2.22E-03
- 6 Pulay/Diag. 0.50E+00 1.1 0.00000752 -17.1643489054 -7.15E-05
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0000016522 -0.0000016522
- Core density on regular grids: 7.9999996800 -0.0000003200
- Total charge density on r-space grids: -0.0000019722
- Total charge density g-space grids: -0.0000019722
-
- Overlap energy of the core charge distribution: 0.00000004599331
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82322430615833
- Hartree energy: 17.97307172966863
- Exchange-correlation energy: -4.12775444129877
-
- Total energy: -17.16434890539334
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164376681917446
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00504734 -17.1643735218 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.0 0.00041563 -17.1635406532 8.33E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00020829 -17.1643774819 -8.37E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00012226 -17.1638409337 5.37E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000678 -17.1644032478 -5.62E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016522 -0.0000016522
- Core density on regular grids: 7.9999996804 -0.0000003196
- Total charge density on r-space grids: -0.0000019718
- Total charge density g-space grids: -0.0000019718
-
- Overlap energy of the core charge distribution: 0.00000004598490
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82316244295635
- Hartree energy: 17.97307217501266
- Exchange-correlation energy: -4.12774736584280
-
- Total energy: -17.16440324780371
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164376683335345
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00100721 -17.1643765587 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00008840 -17.1641886021 1.88E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00005032 -17.1643788289 -1.90E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00002576 -17.1642775891 1.01E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00000235 -17.1643816868 -1.04E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016522 -0.0000016522
- Core density on regular grids: 7.9999996808 -0.0000003192
- Total charge density on r-space grids: -0.0000019714
- Total charge density g-space grids: -0.0000019714
-
- Overlap energy of the core charge distribution: 0.00000004597658
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82315869207691
- Hartree energy: 17.97309245368851
- Exchange-correlation energy: -4.12774233258422
-
- Total energy: -17.16438168675705
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164376680781903
-
-
- *******************************************************************************
- *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
- *******************************************************************************
-
- -------- Informations at step = 3 ------------
- Optimization Method = CG
- Total Energy = -17.1643766833
- Real energy change = -0.0000188600
- Decrease in energy = YES
- Used time = 61.345
-
- Convergence check :
- Max. step size = 0.0190351391
- Conv. limit for step size = 0.0010000000
- Convergence in step size = NO
- RMS step size = 0.0074837796
- Conv. limit for RMS step = 0.0010000000
- Convergence in RMS step = NO
- Max. gradient = 0.0033936444
- Conv. limit for gradients = 0.0010000000
- Conv. for gradients = NO
- RMS gradient = 0.0013342318
- Conv. limit for RMS grad. = 0.0010000000
- Conv. for gradients = NO
- ---------------------------------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00073233 -17.1643766177 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00006716 -17.1645204872 -1.44E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00003656 -17.1643722406 1.48E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00001889 -17.1644484783 -7.62E-05
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000172 -17.1643727528 7.57E-05
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016522 -0.0000016522
- Core density on regular grids: 7.9999996804 -0.0000003196
- Total charge density on r-space grids: -0.0000019718
- Total charge density g-space grids: -0.0000019718
-
- Overlap energy of the core charge distribution: 0.00000004598490
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82318618339517
- Hartree energy: 17.97307930185148
- Exchange-correlation energy: -4.12774773815796
-
- Total energy: -17.16437275284123
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164376683342120
-
-
- --------------------------
- OPTIMIZATION STEP: 4
- --------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00015035 -17.1643766806 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00000948 -17.1643926433 -1.60E-05
-
- *** SCF run converged in 2 steps ***
-
-
- Electronic density on regular grids: -8.0000016522 -0.0000016522
- Core density on regular grids: 7.9999996804 -0.0000003196
- Total charge density on r-space grids: -0.0000019718
- Total charge density g-space grids: -0.0000019718
-
- Overlap energy of the core charge distribution: 0.00000004598490
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82315711332945
- Hartree energy: 17.97308738875923
- Exchange-correlation energy: -4.12774664546194
-
- Total energy: -17.16439264330320
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164392643303199
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00979991 -17.1643911150 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00049919 -17.1654866309 -1.10E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00034571 -17.1646724077 8.14E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00024874 -17.1655127411 -8.40E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00001016 -17.1643728152 1.14E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00000259 -17.1643949037 -2.21E-05
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0000016550 -0.0000016550
- Core density on regular grids: 7.9999996667 -0.0000003333
- Total charge density on r-space grids: -0.0000019883
- Total charge density g-space grids: -0.0000019883
-
- Overlap energy of the core charge distribution: 0.00000004539466
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82201079961986
- Hartree energy: 17.97392358413728
- Exchange-correlation energy: -4.12743878692004
-
- Total energy: -17.16439490368307
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164394903683075
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00371027 -17.1644326905 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00020933 -17.1639758883 4.57E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00011941 -17.1644147929 -4.39E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00007827 -17.1640739371 3.41E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00000191 -17.1644436306 -3.70E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016599 -0.0000016599
- Core density on regular grids: 7.9999996190 -0.0000003810
- Total charge density on r-space grids: -0.0000020409
- Total charge density g-space grids: -0.0000020409
-
- Overlap energy of the core charge distribution: 0.00000004440458
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81981447354642
- Hartree energy: 17.97548633372173
- Exchange-correlation energy: -4.12685393631916
-
- Total energy: -17.16444363056126
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164443630561259
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00803057 -17.1644481588 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00049761 -17.1658014958 -1.35E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00033142 -17.1645240943 1.28E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00019375 -17.1652916455 -7.68E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00001080 -17.1644244520 8.67E-04
- 6 Pulay/Diag. 0.50E+00 1.2 0.00000248 -17.1644467347 -2.23E-05
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0000016674 -0.0000016674
- Core density on regular grids: 7.9999995296 -0.0000004704
- Total charge density on r-space grids: -0.0000021377
- Total charge density g-space grids: -0.0000021377
-
- Overlap energy of the core charge distribution: 0.00000004276685
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81558645785949
- Hartree energy: 17.97855487905384
- Exchange-correlation energy: -4.12569756846444
-
- Total energy: -17.16444673469909
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164446734699091
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.04610639 -17.1642292369 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00278904 -17.1572236993 7.01E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00177151 -17.1640335377 -6.81E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00108280 -17.1597500906 4.28E-03
- 5 Pulay/Diag. 0.50E+00 1.2 0.00005700 -17.1646210357 -4.87E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00001423 -17.1645005942 1.20E-04
- 7 Pulay/Diag. 0.50E+00 1.2 0.00000338 -17.1644669537 3.36E-05
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0000016641 -0.0000016641
- Core density on regular grids: 7.9999995670 -0.0000004330
- Total charge density on r-space grids: -0.0000020971
- Total charge density g-space grids: -0.0000020971
-
- Overlap energy of the core charge distribution: 0.00000004353221
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81766053739344
- Hartree energy: 17.97703236120221
- Exchange-correlation energy: -4.12626934990524
-
- Total energy: -17.16446695369222
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164466953692223
-
-
- *******************************************************************************
- *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 5 ***
- *******************************************************************************
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.05345275 -17.1641457289 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00308584 -17.1723254042 -8.18E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00216252 -17.1653812031 6.94E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00133505 -17.1702842690 -4.90E-03
- 5 Pulay/Diag. 0.50E+00 1.2 0.00007001 -17.1642626046 6.02E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00001507 -17.1644048349 -1.42E-04
- 7 Pulay/Diag. 0.50E+00 1.2 0.00000399 -17.1644400604 -3.52E-05
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0000016641 -0.0000016641
- Core density on regular grids: 7.9999995670 -0.0000004330
- Total charge density on r-space grids: -0.0000020971
- Total charge density g-space grids: -0.0000020971
-
- Overlap energy of the core charge distribution: 0.00000004353221
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81767708380043
- Hartree energy: 17.97704466135965
- Exchange-correlation energy: -4.12627130314291
-
- Total energy: -17.16444006036546
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164453496303871
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.02306686 -17.1644001934 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00141461 -17.1607402829 3.66E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00085000 -17.1643344714 -3.59E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00052483 -17.1621701082 2.16E-03
- 5 Pulay/Diag. 0.50E+00 1.2 0.00002522 -17.1645368184 -2.37E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00000725 -17.1644794955 5.73E-05
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0000016656 -0.0000016656
- Core density on regular grids: 7.9999995460 -0.0000004540
- Total charge density on r-space grids: -0.0000021196
- Total charge density g-space grids: -0.0000021196
-
- Overlap energy of the core charge distribution: 0.00000004314905
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81663148804134
- Hartree energy: 17.97776933753500
- Exchange-correlation energy: -4.12598981831059
-
- Total energy: -17.16447949550004
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456475671834
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00288281 -17.1644556888 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00018033 -17.1639952584 4.60E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00012228 -17.1644308590 -4.36E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00006691 -17.1641678286 2.63E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00000436 -17.1644658094 -2.98E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016660 -0.0000016660
- Core density on regular grids: 7.9999995447 -0.0000004553
- Total charge density on r-space grids: -0.0000021213
- Total charge density g-space grids: -0.0000021213
-
- Overlap energy of the core charge distribution: 0.00000004306565
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81641155982802
- Hartree energy: 17.97794049683231
- Exchange-correlation energy: -4.12592736318280
-
- Total energy: -17.16446580937166
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456561476300
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00466504 -17.1644542533 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00028515 -17.1651964166 -7.42E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00018387 -17.1644948068 7.02E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00010781 -17.1649256383 -4.31E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000588 -17.1644413939 4.84E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016658 -0.0000016658
- Core density on regular grids: 7.9999995461 -0.0000004539
- Total charge density on r-space grids: -0.0000021197
- Total charge density g-space grids: -0.0000021197
-
- Overlap energy of the core charge distribution: 0.00000004309544
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81651301668068
- Hartree energy: 17.97788662396465
- Exchange-correlation energy: -4.12595053173839
-
- Total energy: -17.16444139391247
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456555343371
-
-
- *******************************************************************************
- *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
- *******************************************************************************
-
- -------- Informations at step = 4 ------------
- Optimization Method = CG
- Total Energy = -17.1644565615
- Real energy change = -0.0000798781
- Decrease in energy = YES
- Used time = 70.757
-
- Convergence check :
- Max. step size = 0.0613507578
- Conv. limit for step size = 0.0010000000
- Convergence in step size = NO
- RMS step size = 0.0284870415
- Conv. limit for RMS step = 0.0010000000
- Convergence in RMS step = NO
- Max. gradient = 0.0013037662
- Conv. limit for gradients = 0.0010000000
- Conv. for gradients = NO
- RMS gradient = 0.0006053787
- Conv. limit for RMS grad. = 0.0010000000
- Conv. in RMS gradients = YES
- ---------------------------------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00027241 -17.1644565534 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00002168 -17.1645151917 -5.86E-05
- 3 Pulay/Diag. 0.50E+00 1.1 0.00001219 -17.1644538234 6.14E-05
- 4 Pulay/Diag. 0.50E+00 1.1 0.00000672 -17.1644831596 -2.93E-05
-
- *** SCF run converged in 4 steps ***
-
-
- Electronic density on regular grids: -8.0000016660 -0.0000016660
- Core density on regular grids: 7.9999995447 -0.0000004553
- Total charge density on r-space grids: -0.0000021213
- Total charge density g-space grids: -0.0000021213
-
- Overlap energy of the core charge distribution: 0.00000004306565
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81639147636391
- Hartree energy: 17.97794347971079
- Exchange-correlation energy: -4.12592761285237
-
- Total energy: -17.16448315962686
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456561476719
-
-
- --------------------------
- OPTIMIZATION STEP: 5
- --------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00184245 -17.1644562020 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00011743 -17.1641510686 3.05E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00007371 -17.1644463359 -2.95E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00004269 -17.1642727544 1.74E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00000251 -17.1644633740 -1.91E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016660 -0.0000016660
- Core density on regular grids: 7.9999995447 -0.0000004553
- Total charge density on r-space grids: -0.0000021213
- Total charge density g-space grids: -0.0000021213
-
- Overlap energy of the core charge distribution: 0.00000004306565
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81641366763618
- Hartree energy: 17.97794091200880
- Exchange-correlation energy: -4.12592745081641
-
- Total energy: -17.16446337402062
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164463374020617
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.04880213 -17.1635018277 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00802888 -17.1373809831 2.61E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00542529 -17.1653738113 -2.80E-02
- 4 Pulay/Diag. 0.50E+00 1.1 0.00251064 -17.1550957317 1.03E-02
- 5 Pulay/Diag. 0.50E+00 1.2 0.00022327 -17.1643901817 -9.29E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00006044 -17.1639119840 4.78E-04
- 7 Pulay/Diag. 0.50E+00 1.2 0.00001955 -17.1638175802 9.44E-05
- 8 Pulay/Diag. 0.50E+00 1.2 0.00000905 -17.1638051718 1.24E-05
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0000016133 -0.0000016133
- Core density on regular grids: 7.9999992922 -0.0000007078
- Total charge density on r-space grids: -0.0000023211
- Total charge density g-space grids: -0.0000023211
-
- Overlap energy of the core charge distribution: 0.00000007327724
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.84634899716681
- Hartree energy: 17.95696837501079
- Exchange-correlation energy: -4.13423207132387
-
- Total energy: -17.16380517178386
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163805171783864
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.22922568 -17.1548345851 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.03626234 -17.2850130793 -1.30E-01
- 3 Pulay/Diag. 0.50E+00 1.1 0.02428203 -17.1462558936 1.39E-01
- 4 Pulay/Diag. 0.50E+00 1.1 0.01205951 -17.1987267248 -5.25E-02
- 5 Pulay/Diag. 0.50E+00 1.2 0.00102089 -17.1585288965 4.02E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00025706 -17.1605824499 -2.05E-03
- 7 Pulay/Diag. 0.50E+00 1.2 0.00006785 -17.1610839560 -5.02E-04
- 8 Pulay/Diag. 0.50E+00 1.2 0.00003575 -17.1611412672 -5.73E-05
- 9 Pulay/Diag. 0.50E+00 1.2 0.00002070 -17.1611549828 -1.37E-05
- 10 Pulay/Diag. 0.50E+00 1.2 0.00001127 -17.1611510241 3.96E-06
- 11 Pulay/Diag. 0.50E+00 1.2 0.00000760 -17.1611270506 2.40E-05
-
- *** SCF run converged in 11 steps ***
-
-
- Electronic density on regular grids: -8.0000017330 -0.0000017330
- Core density on regular grids: 7.9999998891 -0.0000001109
- Total charge density on r-space grids: -0.0000018439
- Total charge density g-space grids: -0.0000018439
-
- Overlap energy of the core charge distribution: 0.00000005637380
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.77869341649782
- Hartree energy: 18.00745684865444
- Exchange-correlation energy: -4.11438682620108
-
- Total energy: -17.16112705058985
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.161127050589855
-
-
- *******************************************************************************
- *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
- *******************************************************************************
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.35339945 -17.1444941079 -1.71E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.06585056 -16.9400012412 2.04E-01
- 3 Pulay/Diag. 0.50E+00 1.1 0.04480844 -17.1832150890 -2.43E-01
- 4 Pulay/Diag. 0.50E+00 1.1 0.02055971 -17.0967547342 8.65E-02
- 5 Pulay/Diag. 0.50E+00 1.2 0.00184210 -17.1698930836 -7.31E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00059353 -17.1657469071 4.15E-03
- 7 Pulay/Diag. 0.50E+00 1.2 0.00017722 -17.1645916324 1.16E-03
- 8 Pulay/Diag. 0.50E+00 1.2 0.00007730 -17.1644712603 1.20E-04
- 9 Pulay/Diag. 0.50E+00 1.2 0.00004234 -17.1644344774 3.68E-05
- 10 Pulay/Diag. 0.50E+00 1.2 0.00002259 -17.1644336304 8.47E-07
- 11 Pulay/Diag. 0.50E+00 1.2 0.00001311 -17.1644756971 -4.21E-05
- 12 Pulay/Diag. 0.50E+00 1.2 0.00000748 -17.1644480265 2.77E-05
-
- *** SCF run converged in 12 steps ***
-
-
- Electronic density on regular grids: -8.0000016660 -0.0000016660
- Core density on regular grids: 7.9999995447 -0.0000004553
- Total charge density on r-space grids: -0.0000021213
- Total charge density g-space grids: -0.0000021213
-
- Overlap energy of the core charge distribution: 0.00000004306565
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81643204996297
- Hartree energy: 17.97793828310673
- Exchange-correlation energy: -4.12592785667717
-
- Total energy: -17.16444802645666
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456561472882
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.36993739 -17.1506340541 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.04418118 -17.2963310096 -1.46E-01
- 3 Pulay/Diag. 0.50E+00 1.1 0.03502972 -17.1728051826 1.24E-01
- 4 Pulay/Diag. 0.50E+00 1.1 0.01877120 -17.2351880274 -6.24E-02
- 5 Pulay/Diag. 0.50E+00 1.2 0.00165326 -17.1601551985 7.50E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00030792 -17.1639770117 -3.82E-03
- 7 Pulay/Diag. 0.50E+00 1.2 0.00007868 -17.1643990707 -4.22E-04
- 8 Pulay/Diag. 0.50E+00 1.2 0.00005291 -17.1644539779 -5.49E-05
- 9 Pulay/Diag. 0.50E+00 1.2 0.00002962 -17.1644621617 -8.18E-06
- 10 Pulay/Diag. 0.50E+00 1.2 0.00001452 -17.1644465539 1.56E-05
- 11 Pulay/Diag. 0.50E+00 1.2 0.00001079 -17.1644240145 2.25E-05
- 12 Pulay/Diag. 0.50E+00 1.2 0.00000612 -17.1644495013 -2.55E-05
-
- *** SCF run converged in 12 steps ***
-
-
- Electronic density on regular grids: -8.0000016377 -0.0000016377
- Core density on regular grids: 7.9999993838 -0.0000006162
- Total charge density on r-space grids: -0.0000022540
- Total charge density g-space grids: -0.0000022540
-
- Overlap energy of the core charge distribution: 0.00000005226004
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.83071767514271
- Hartree energy: 17.96768926717895
- Exchange-correlation energy: -4.12996594992828
-
- Total energy: -17.16444950126142
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164438492138181
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.11385974 -17.1628789790 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.01604405 -17.1140682334 4.88E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.01257779 -17.1635768100 -4.95E-02
- 4 Pulay/Diag. 0.50E+00 1.1 0.00646939 -17.1410573416 2.25E-02
- 5 Pulay/Diag. 0.50E+00 1.1 0.00055978 -17.1661169134 -2.51E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00014433 -17.1648052030 1.31E-03
- 7 Pulay/Diag. 0.50E+00 1.2 0.00004555 -17.1645534645 2.52E-04
- 8 Pulay/Diag. 0.50E+00 1.2 0.00002064 -17.1645218909 3.16E-05
- 9 Pulay/Diag. 0.50E+00 1.2 0.00001152 -17.1645126986 9.19E-06
- 10 Pulay/Diag. 0.50E+00 1.2 0.00000553 -17.1645155009 -2.80E-06
-
- *** SCF run converged in 10 steps ***
-
-
- Electronic density on regular grids: -8.0000016528 -0.0000016528
- Core density on regular grids: 7.9999994648 -0.0000005352
- Total charge density on r-space grids: -0.0000021880
- Total charge density g-space grids: -0.0000021880
-
- Overlap energy of the core charge distribution: 0.00000004613078
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82283013639058
- Hartree energy: 17.97329616166822
- Exchange-correlation energy: -4.12775129917329
-
- Total energy: -17.16451550089855
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164520255195153
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.01348138 -17.1644930707 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00343047 -17.1524130021 1.21E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00162718 -17.1669321542 -1.45E-02
- 4 Pulay/Diag. 0.50E+00 1.1 0.00057456 -17.1629541245 3.98E-03
- 5 Pulay/Diag. 0.50E+00 1.1 0.00006024 -17.1646708787 -1.72E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00001973 -17.1645592630 1.12E-04
- 7 Pulay/Diag. 0.50E+00 1.2 0.00000659 -17.1645245804 3.47E-05
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0000016523 -0.0000016523
- Core density on regular grids: 7.9999994631 -0.0000005369
- Total charge density on r-space grids: -0.0000021892
- Total charge density g-space grids: -0.0000021892
-
- Overlap energy of the core charge distribution: 0.00000004627194
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82304806049634
- Hartree energy: 17.97313265238689
- Exchange-correlation energy: -4.12781479359998
-
- Total energy: -17.16452458035964
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164520335011918
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.02624365 -17.1644328282 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00441880 -17.1793173358 -1.49E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00289721 -17.1632128539 1.61E-02
- 4 Pulay/Diag. 0.50E+00 1.1 0.00134755 -17.1689948440 -5.78E-03
- 5 Pulay/Diag. 0.50E+00 1.1 0.00011930 -17.1642171873 4.78E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00003163 -17.1644636011 -2.46E-04
- 7 Pulay/Diag. 0.50E+00 1.2 0.00000934 -17.1645154722 -5.19E-05
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0000016522 -0.0000016522
- Core density on regular grids: 7.9999994624 -0.0000005376
- Total charge density on r-space grids: -0.0000021898
- Total charge density g-space grids: -0.0000021898
-
- Overlap energy of the core charge distribution: 0.00000004631378
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82312122727550
- Hartree energy: 17.97309130540068
- Exchange-correlation energy: -4.12783750524087
-
- Total energy: -17.16451547216575
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164520329800375
-
-
- *******************************************************************************
- *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
- *******************************************************************************
-
- -------- Informations at step = 5 ------------
- Optimization Method = SD
- Total Energy = -17.1645203350
- Real energy change = -0.0000637735
- Decrease in energy = YES
- Used time = 96.410
-
- Convergence check :
- Max. step size = 0.0129135089
- Conv. limit for step size = 0.0010000000
- Convergence in step size = NO
- RMS step size = 0.0054077748
- Conv. limit for RMS step = 0.0010000000
- Convergence in RMS step = NO
- Max. gradient = 0.0061936998
- Conv. limit for gradients = 0.0010000000
- Conv. for gradients = NO
- RMS gradient = 0.0025937283
- Conv. limit for RMS grad. = 0.0010000000
- Conv. for gradients = NO
- ---------------------------------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00850269 -17.1645110119 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00140920 -17.1597753529 4.74E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00093286 -17.1649097603 -5.13E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00044059 -17.1630403614 1.87E-03
- 5 Pulay/Diag. 0.50E+00 1.1 0.00003873 -17.1646222353 -1.58E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00001087 -17.1645408668 8.14E-05
- 7 Pulay/Diag. 0.50E+00 1.2 0.00000355 -17.1645225474 1.83E-05
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0000016523 -0.0000016523
- Core density on regular grids: 7.9999994631 -0.0000005369
- Total charge density on r-space grids: -0.0000021892
- Total charge density g-space grids: -0.0000021892
-
- Overlap energy of the core charge distribution: 0.00000004627194
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82304906897861
- Hartree energy: 17.97313408682487
- Exchange-correlation energy: -4.12781520358119
-
- Total energy: -17.16452254742060
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164520335018693
-
-
- --------------------------
- OPTIMIZATION STEP: 6
- --------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00073396 -17.1645202614 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00012615 -17.1649655735 -4.45E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00006467 -17.1644684046 4.97E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00003298 -17.1646394972 -1.71E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00000246 -17.1645124660 1.27E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016523 -0.0000016523
- Core density on regular grids: 7.9999994631 -0.0000005369
- Total charge density on r-space grids: -0.0000021892
- Total charge density g-space grids: -0.0000021892
-
- Overlap energy of the core charge distribution: 0.00000004627194
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82305638473245
- Hartree energy: 17.97313749892093
- Exchange-correlation energy: -4.12781585004606
-
- Total energy: -17.16451246603558
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164512466035578
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00881078 -17.1645448502 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00013230 -17.1650395681 -4.95E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00018442 -17.1648066269 2.33E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00015167 -17.1651798746 -3.73E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00001196 -17.1644956790 6.84E-04
- 6 Pulay/Diag. 0.50E+00 1.2 0.00000064 -17.1645497653 -5.41E-05
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0000016469 -0.0000016469
- Core density on regular grids: 7.9999994033 -0.0000005967
- Total charge density on r-space grids: -0.0000022436
- Total charge density g-space grids: -0.0000022436
-
- Overlap energy of the core charge distribution: 0.00000004605680
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82265481394913
- Hartree energy: 17.97338758072965
- Exchange-correlation energy: -4.12770166007671
-
- Total energy: -17.16454976525596
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164549765255963
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00340909 -17.1645891705 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00008617 -17.1643457869 2.43E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00008119 -17.1645023662 -1.57E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00006542 -17.1642999602 2.02E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00000338 -17.1646033970 -3.03E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016393 -0.0000016393
- Core density on regular grids: 7.9999993282 -0.0000006718
- Total charge density on r-space grids: -0.0000023111
- Total charge density g-space grids: -0.0000023111
-
- Overlap energy of the core charge distribution: 0.00000004562188
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82183721810896
- Hartree energy: 17.97392077824134
- Exchange-correlation energy: -4.12747089303896
-
- Total energy: -17.16460339698163
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164603396981626
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.06805402 -17.1641562975 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00266348 -17.1735917616 -9.44E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00190441 -17.1652533477 8.34E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00131803 -17.1702548869 -5.00E-03
- 5 Pulay/Diag. 0.50E+00 1.2 0.00005063 -17.1642259702 6.03E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00000537 -17.1644572823 -2.31E-04
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0000016247 -0.0000016247
- Core density on regular grids: 7.9999995024 -0.0000004976
- Total charge density on r-space grids: -0.0000021223
- Total charge density g-space grids: -0.0000021223
-
- Overlap energy of the core charge distribution: 0.00000004104366
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81291427822038
- Hartree energy: 17.98044907083172
- Exchange-correlation energy: -4.12493012652888
-
- Total energy: -17.16445728234796
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164457282347961
-
-
- *******************************************************************************
- *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 4 ***
- *******************************************************************************
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.23572683 -17.1606718714 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00528072 -17.1460569769 1.46E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00592455 -17.1573485726 -1.13E-02
- 4 Pulay/Diag. 0.50E+00 1.1 0.00476389 -17.1442096281 1.31E-02
- 5 Pulay/Diag. 0.50E+00 1.2 0.00026637 -17.1658766648 -2.17E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00002493 -17.1646780430 1.20E-03
- 7 Pulay/Diag. 0.50E+00 1.2 0.00000686 -17.1646112575 6.68E-05
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0000016393 -0.0000016393
- Core density on regular grids: 7.9999993282 -0.0000006718
- Total charge density on r-space grids: -0.0000023111
- Total charge density g-space grids: -0.0000023111
-
- Overlap energy of the core charge distribution: 0.00000004562188
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82183899648170
- Hartree energy: 17.97390871373897
- Exchange-correlation energy: -4.12746846739720
-
- Total energy: -17.16461125746950
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164589943296946
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.32354018 -17.1572971743 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00502140 -17.1869817081 -2.97E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00850605 -17.1747191488 1.23E-02
- 4 Pulay/Diag. 0.50E+00 1.1 0.00571918 -17.1879217519 -1.32E-02
- 5 Pulay/Diag. 0.50E+00 1.2 0.00051990 -17.1623042300 2.56E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00002421 -17.1645753245 -2.27E-03
- 7 Pulay/Diag. 0.50E+00 1.2 0.00000828 -17.1645926573 -1.73E-05
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0000016244 -0.0000016244
- Core density on regular grids: 7.9999992933 -0.0000007067
- Total charge density on r-space grids: -0.0000023311
- Total charge density g-space grids: -0.0000023311
-
- Overlap energy of the core charge distribution: 0.00000004372544
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81826465008933
- Hartree energy: 17.97648692888402
- Exchange-correlation energy: -4.12645373408194
-
- Total energy: -17.16459265729798
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164603243182803
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.26246941 -17.1597768449 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00848287 -17.1369545381 2.28E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00692765 -17.1595640756 -2.26E-02
- 4 Pulay/Diag. 0.50E+00 1.1 0.00518949 -17.1418557951 1.77E-02
- 5 Pulay/Diag. 0.50E+00 1.2 0.00021141 -17.1657183054 -2.39E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00002417 -17.1647341660 9.84E-04
- 7 Pulay/Diag. 0.50E+00 1.2 0.00001017 -17.1646487824 8.54E-05
- 8 Pulay/Diag. 0.50E+00 1.2 0.00000687 -17.1646263578 2.24E-05
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0000016292 -0.0000016292
- Core density on regular grids: 7.9999992537 -0.0000007463
- Total charge density on r-space grids: -0.0000023755
- Total charge density g-space grids: -0.0000023755
-
- Overlap energy of the core charge distribution: 0.00000004463412
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81999541960618
- Hartree energy: 17.97521086107663
- Exchange-correlation energy: -4.12694213716007
-
- Total energy: -17.16462635775798
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619031240079
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.14393262 -17.1631824163 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00242056 -17.1743939278 -1.12E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00356601 -17.1691280488 5.27E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00263624 -17.1755872235 -6.46E-03
- 5 Pulay/Diag. 0.50E+00 1.1 0.00020247 -17.1636994195 1.19E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00001045 -17.1645987653 -8.99E-04
- 7 Pulay/Diag. 0.50E+00 1.2 0.00000324 -17.1646128739 -1.41E-05
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0000016293 -0.0000016293
- Core density on regular grids: 7.9999992546 -0.0000007454
- Total charge density on r-space grids: -0.0000023747
- Total charge density g-space grids: -0.0000023747
-
- Overlap energy of the core charge distribution: 0.00000004465610
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82004323827729
- Hartree energy: 17.97519120603899
- Exchange-correlation energy: -4.12695681694754
-
- Total energy: -17.16461287389000
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619024126480
-
-
- *******************************************************************************
- *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
- *******************************************************************************
-
- -------- Informations at step = 6 ------------
- Optimization Method = CG
- Total Energy = -17.1646190312
- Real energy change = -0.0000986962
- Decrease in energy = YES
- Used time = 74.884
-
- Convergence check :
- Max. step size = 0.0581805997
- Conv. limit for step size = 0.0010000000
- Convergence in step size = NO
- RMS step size = 0.0233431802
- Conv. limit for RMS step = 0.0010000000
- Convergence in RMS step = NO
- Max. gradient = 0.0021850428
- Conv. limit for gradients = 0.0010000000
- Conv. for gradients = NO
- RMS gradient = 0.0008766814
- Conv. limit for RMS grad. = 0.0010000000
- Conv. in RMS gradients = YES
- ---------------------------------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.05129509 -17.1644362307 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00126231 -17.1601905220 4.25E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00129221 -17.1631740381 -2.98E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00103380 -17.1601400071 3.03E-03
- 5 Pulay/Diag. 0.50E+00 1.1 0.00004971 -17.1648646832 -4.72E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00000353 -17.1646343788 2.30E-04
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0000016292 -0.0000016292
- Core density on regular grids: 7.9999992537 -0.0000007463
- Total charge density on r-space grids: -0.0000023755
- Total charge density g-space grids: -0.0000023755
-
- Overlap energy of the core charge distribution: 0.00000004463412
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81998766075189
- Hartree energy: 17.97521025648709
- Exchange-correlation energy: -4.12694179478723
-
- Total energy: -17.16463437882897
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619031250190
-
-
- --------------------------
- OPTIMIZATION STEP: 7
- --------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.01035380 -17.1646115925 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.0 0.00023132 -17.1654560425 -8.44E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00025709 -17.1649293265 5.27E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00020683 -17.1655075916 -5.78E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00001115 -17.1645650594 9.43E-04
- 6 Pulay/Diag. 0.50E+00 1.2 0.00000072 -17.1646161119 -5.11E-05
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0000016292 -0.0000016292
- Core density on regular grids: 7.9999992537 -0.0000007463
- Total charge density on r-space grids: -0.0000023755
- Total charge density g-space grids: -0.0000023755
-
- Overlap energy of the core charge distribution: 0.00000004463412
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81999992631328
- Hartree energy: 17.97521753183770
- Exchange-correlation energy: -4.12694306880797
-
- Total energy: -17.16461611193772
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164616111937722
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.03291282 -17.1638434922 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.01323909 -17.1151682992 4.87E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00491466 -17.1747370274 -5.96E-02
- 4 Pulay/Diag. 0.50E+00 1.1 0.00088101 -17.1623904993 1.23E-02
- 5 Pulay/Diag. 0.50E+00 1.1 0.00013946 -17.1646417887 -2.25E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00005533 -17.1641981713 4.44E-04
- 7 Pulay/Diag. 0.50E+00 1.2 0.00001456 -17.1640520868 1.46E-04
- 8 Pulay/Diag. 0.50E+00 1.2 0.00000749 -17.1640326754 1.94E-05
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0000016396 -0.0000016396
- Core density on regular grids: 7.9999993870 -0.0000006130
- Total charge density on r-space grids: -0.0000022526
- Total charge density g-space grids: -0.0000022526
-
- Overlap energy of the core charge distribution: 0.00000008238221
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.87418130695149
- Hartree energy: 17.93691191704169
- Exchange-correlation energy: -4.14223543584034
-
- Total energy: -17.16403267537979
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164032675379790
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.15554495 -17.1590276552 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.06723486 -17.3955048816 -2.36E-01
- 3 Pulay/Diag. 0.50E+00 1.1 0.02454275 -17.0964608087 2.99E-01
- 4 Pulay/Diag. 0.50E+00 1.1 0.00372758 -17.1685087348 -7.20E-02
- 5 Pulay/Diag. 0.50E+00 1.1 0.00064673 -17.1600710662 8.44E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00025750 -17.1621613007 -2.09E-03
- 7 Pulay/Diag. 0.50E+00 1.2 0.00006447 -17.1628674529 -7.06E-04
- 8 Pulay/Diag. 0.50E+00 1.2 0.00002989 -17.1629791424 -1.12E-04
- 9 Pulay/Diag. 0.50E+00 1.2 0.00003480 -17.1629602248 1.89E-05
- 10 Pulay/Diag. 0.50E+00 1.2 0.00000996 -17.1629932301 -3.30E-05
-
- *** SCF run converged in 10 steps ***
-
-
- Electronic density on regular grids: -8.0000016155 -0.0000016155
- Core density on regular grids: 7.9999994228 -0.0000005772
- Total charge density on r-space grids: -0.0000021927
- Total charge density g-space grids: -0.0000021927
-
- Overlap energy of the core charge distribution: 0.00000001698392
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.73720386427723
- Hartree energy: 18.03568838615832
- Exchange-correlation energy: -4.10299495161532
-
- Total energy: -17.16299323011069
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.162993230110693
-
-
- *******************************************************************************
- *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
- *******************************************************************************
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.24672054 -17.1520733535 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.11586557 -16.7476760020 4.04E-01
- 3 Pulay/Diag. 0.50E+00 1.1 0.04166585 -17.2625082962 -5.15E-01
- 4 Pulay/Diag. 0.50E+00 1.1 0.00674385 -17.1539164762 1.09E-01
- 5 Pulay/Diag. 0.50E+00 1.2 0.00122195 -17.1701988698 -1.63E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00049940 -17.1662190090 3.98E-03
- 7 Pulay/Diag. 0.50E+00 1.2 0.00013057 -17.1648473193 1.37E-03
- 8 Pulay/Diag. 0.50E+00 1.2 0.00007046 -17.1646693316 1.78E-04
- 9 Pulay/Diag. 0.50E+00 1.2 0.00006269 -17.1646470441 2.23E-05
- 10 Pulay/Diag. 0.50E+00 1.2 0.00001888 -17.1645906569 5.64E-05
- 11 Pulay/Diag. 0.50E+00 1.2 0.00000912 -17.1646318420 -4.12E-05
-
- *** SCF run converged in 11 steps ***
-
-
- Electronic density on regular grids: -8.0000016292 -0.0000016292
- Core density on regular grids: 7.9999992537 -0.0000007463
- Total charge density on r-space grids: -0.0000023755
- Total charge density g-space grids: -0.0000023755
-
- Overlap energy of the core charge distribution: 0.00000004463412
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.81998901870742
- Hartree energy: 17.97521234569993
- Exchange-correlation energy: -4.12694270511912
-
- Total energy: -17.16463184199250
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619031245365
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.24313246 -17.1559216825 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.08484187 -17.4773142788 -3.21E-01
- 3 Pulay/Diag. 0.50E+00 1.1 0.03303578 -17.0932556610 3.84E-01
- 4 Pulay/Diag. 0.50E+00 1.1 0.00640358 -17.1780758500 -8.48E-02
- 5 Pulay/Diag. 0.50E+00 1.1 0.00089136 -17.1605215013 1.76E-02
- 6 Pulay/Diag. 0.50E+00 1.2 0.00034962 -17.1634352599 -2.91E-03
- 7 Pulay/Diag. 0.50E+00 1.2 0.00008861 -17.1643609013 -9.26E-04
- 8 Pulay/Diag. 0.50E+00 1.2 0.00004162 -17.1644900910 -1.29E-04
- 9 Pulay/Diag. 0.50E+00 1.2 0.00004763 -17.1644787454 1.13E-05
- 10 Pulay/Diag. 0.50E+00 1.2 0.00001375 -17.1645128048 -3.41E-05
- 11 Pulay/Diag. 0.50E+00 1.2 0.00000641 -17.1644816139 3.12E-05
-
- *** SCF run converged in 11 steps ***
-
-
- Electronic density on regular grids: -8.0000016336 -0.0000016336
- Core density on regular grids: 7.9999993150 -0.0000006850
- Total charge density on r-space grids: -0.0000023186
- Total charge density g-space grids: -0.0000023186
-
- Overlap energy of the core charge distribution: 0.00000006054819
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.84679611377784
- Hartree energy: 17.95615800897550
- Exchange-correlation energy: -4.13454525127842
-
- Total energy: -17.16448161389172
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164486006852030
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.07062537 -17.1637532139 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.02871434 -17.0606679250 1.03E-01
- 3 Pulay/Diag. 0.50E+00 1.1 0.01078719 -17.1889852782 -1.28E-01
- 4 Pulay/Diag. 0.50E+00 1.1 0.00191652 -17.1610329933 2.80E-02
- 5 Pulay/Diag. 0.50E+00 1.2 0.00030590 -17.1660438404 -5.01E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00012515 -17.1650188875 1.02E-03
- 7 Pulay/Diag. 0.50E+00 1.2 0.00003194 -17.1646754338 3.43E-04
- 8 Pulay/Diag. 0.50E+00 1.2 0.00001694 -17.1646301101 4.53E-05
- 9 Pulay/Diag. 0.50E+00 1.2 0.00001609 -17.1646258522 4.26E-06
- 10 Pulay/Diag. 0.50E+00 1.2 0.00000478 -17.1646121808 1.37E-05
-
- *** SCF run converged in 10 steps ***
-
-
- Electronic density on regular grids: -8.0000016295 -0.0000016295
- Core density on regular grids: 7.9999992563 -0.0000007437
- Total charge density on r-space grids: -0.0000023732
- Total charge density g-space grids: -0.0000023732
-
- Overlap energy of the core charge distribution: 0.00000004560945
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82189911881427
- Hartree energy: 17.97385980647447
- Exchange-correlation energy: -4.12748060578139
-
- Total energy: -17.16461218079803
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619844525824
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.02136322 -17.1645362267 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00960997 -17.1301572711 3.44E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00342790 -17.1731320987 -4.30E-02
- 4 Pulay/Diag. 0.50E+00 1.1 0.00053858 -17.1638117961 9.32E-03
- 5 Pulay/Diag. 0.50E+00 1.2 0.00009558 -17.1650284272 -1.22E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00003751 -17.1647350148 2.93E-04
- 7 Pulay/Diag. 0.50E+00 1.2 0.00001011 -17.1646354657 9.95E-05
- 8 Pulay/Diag. 0.50E+00 1.2 0.00000481 -17.1646208484 1.46E-05
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0000016295 -0.0000016295
- Core density on regular grids: 7.9999992563 -0.0000007437
- Total charge density on r-space grids: -0.0000023732
- Total charge density g-space grids: -0.0000023732
-
- Overlap energy of the core charge distribution: 0.00000004561947
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82191268380943
- Hartree energy: 17.97384175350525
- Exchange-correlation energy: -4.12748478540577
-
- Total energy: -17.16462084838645
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619844622784
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.02645495 -17.1645008073 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.01099479 -17.2042401236 -3.97E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00403937 -17.1549896936 4.93E-02
- 4 Pulay/Diag. 0.50E+00 1.1 0.00068028 -17.1657955664 -1.08E-02
- 5 Pulay/Diag. 0.50E+00 1.1 0.00011138 -17.1641311678 1.66E-03
- 6 Pulay/Diag. 0.50E+00 1.2 0.00004418 -17.1644861367 -3.55E-04
- 7 Pulay/Diag. 0.50E+00 1.2 0.00001123 -17.1646034607 -1.17E-04
- 8 Pulay/Diag. 0.50E+00 1.2 0.00000553 -17.1646195619 -1.61E-05
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -8.0000016295 -0.0000016295
- Core density on regular grids: 7.9999992564 -0.0000007436
- Total charge density on r-space grids: -0.0000023731
- Total charge density g-space grids: -0.0000023731
-
- Overlap energy of the core charge distribution: 0.00000004562944
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82191790622931
- Hartree energy: 17.97384812588453
- Exchange-correlation energy: -4.12749509375853
-
- Total energy: -17.16461956193008
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619844558686
-
-
- *******************************************************************************
- *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
- *******************************************************************************
-
- -------- Informations at step = 7 ------------
- Optimization Method = CG
- Total Energy = -17.1646198446
- Real energy change = -0.0000008134
- Decrease in energy = YES
- Used time = 98.869
-
- Convergence check :
- Max. step size = 0.0014228446
- Conv. limit for step size = 0.0010000000
- Convergence in step size = NO
- RMS step size = 0.0006717304
- Conv. limit for RMS step = 0.0010000000
- Convergence in RMS step = YES
- Max. gradient = 0.0006671286
- Conv. limit for gradients = 0.0010000000
- Conv. in gradients = YES
- RMS gradient = 0.0003149540
- Conv. limit for RMS grad. = 0.0010000000
- Conv. in RMS gradients = YES
- ---------------------------------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00878424 -17.1646065386 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00367811 -17.1513741181 1.32E-02
- 3 Pulay/Diag. 0.50E+00 1.1 0.00134365 -17.1678281950 -1.65E-02
- 4 Pulay/Diag. 0.50E+00 1.1 0.00022566 -17.1642356067 3.59E-03
- 5 Pulay/Diag. 0.50E+00 1.2 0.00003763 -17.1647881120 -5.53E-04
- 6 Pulay/Diag. 0.50E+00 1.2 0.00001511 -17.1646668549 1.21E-04
- 7 Pulay/Diag. 0.50E+00 1.2 0.00000390 -17.1646261219 4.07E-05
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -8.0000016295 -0.0000016295
- Core density on regular grids: 7.9999992563 -0.0000007437
- Total charge density on r-space grids: -0.0000023732
- Total charge density g-space grids: -0.0000023732
-
- Overlap energy of the core charge distribution: 0.00000004561947
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82190239533363
- Hartree energy: 17.97384692821715
- Exchange-correlation energy: -4.12748494519372
-
- Total energy: -17.16462612193830
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619844627957
-
-
- --------------------------
- OPTIMIZATION STEP: 8
- --------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00109478 -17.1646196473 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00044852 -17.1662206872 -1.60E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00015469 -17.1642230626 2.00E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00002506 -17.1646601342 -4.37E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000442 -17.1645986306 6.15E-05
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016295 -0.0000016295
- Core density on regular grids: 7.9999992563 -0.0000007437
- Total charge density on r-space grids: -0.0000023731
- Total charge density g-space grids: -0.0000023731
-
- Overlap energy of the core charge distribution: 0.00000004561947
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82192241648771
- Hartree energy: 17.97385678692573
- Exchange-correlation energy: -4.12748733376806
-
- Total energy: -17.16459863064998
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164598630649976
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00082029 -17.1646200864 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00006429 -17.1648239627 -2.04E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00002977 -17.1645963676 2.28E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00001465 -17.1646859271 -8.96E-05
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000060 -17.1646174831 6.84E-05
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016296 -0.0000016296
- Core density on regular grids: 7.9999992566 -0.0000007434
- Total charge density on r-space grids: -0.0000023730
- Total charge density g-space grids: -0.0000023730
-
- Overlap energy of the core charge distribution: 0.00000004553109
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82172517161986
- Hartree energy: 17.97398554767842
- Exchange-correlation energy: -4.12743770198658
-
- Total energy: -17.16461748307206
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164617483072057
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00031364 -17.1646203116 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00002708 -17.1645351049 8.52E-05
- 3 Pulay/Diag. 0.50E+00 1.1 0.00001165 -17.1646328469 -9.77E-05
- 4 Pulay/Diag. 0.50E+00 1.1 0.00000512 -17.1645969945 3.59E-05
-
- *** SCF run converged in 4 steps ***
-
-
- Electronic density on regular grids: -8.0000016299 -0.0000016299
- Core density on regular grids: 7.9999992562 -0.0000007438
- Total charge density on r-space grids: -0.0000023737
- Total charge density g-space grids: -0.0000023737
-
- Overlap energy of the core charge distribution: 0.00000004538719
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82144843762548
- Hartree energy: 17.97420304744701
- Exchange-correlation energy: -4.12735797904042
-
- Total energy: -17.16459699449558
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164596994495575
-
-
- *******************************************************************************
- *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
- *******************************************************************************
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00283350 -17.1646191929 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00019374 -17.1640493075 5.70E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00009749 -17.1646675808 -6.18E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00005653 -17.1643727971 2.95E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00000194 -17.1646325824 -2.60E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016296 -0.0000016296
- Core density on regular grids: 7.9999992566 -0.0000007434
- Total charge density on r-space grids: -0.0000023730
- Total charge density g-space grids: -0.0000023730
-
- Overlap energy of the core charge distribution: 0.00000004553109
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82171314483836
- Hartree energy: 17.97398215526428
- Exchange-correlation energy: -4.12743738215267
-
- Total energy: -17.16463258243378
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620168163019
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00484643 -17.1646174536 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00033211 -17.1655979567 -9.81E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00016712 -17.1645387255 1.06E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00009627 -17.1650430935 -5.04E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000323 -17.1645997049 4.43E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016298 -0.0000016298
- Core density on regular grids: 7.9999992564 -0.0000007436
- Total charge density on r-space grids: -0.0000023734
- Total charge density g-space grids: -0.0000023734
-
- Overlap energy of the core charge distribution: 0.00000004545927
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82159073913537
- Hartree energy: 17.97409856348845
- Exchange-correlation energy: -4.12739850706988
-
- Total energy: -17.16459970490162
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620302933983
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00340116 -17.1646189220 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00023344 -17.1639412276 6.78E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00011756 -17.1646773641 -7.36E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00006771 -17.1643226782 3.55E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00000220 -17.1646350243 -3.12E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016299 -0.0000016299
- Core density on regular grids: 7.9999992563 -0.0000007437
- Total charge density on r-space grids: -0.0000023736
- Total charge density g-space grids: -0.0000023736
-
- Overlap energy of the core charge distribution: 0.00000004541009
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82146034561394
- Hartree energy: 17.97416559209969
- Exchange-correlation energy: -4.12737046151202
-
- Total energy: -17.16463502430314
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620329384700
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00078583 -17.1646202537 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00005083 -17.1647546653 -1.34E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00002769 -17.1646153945 1.39E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00001689 -17.1646958045 -8.04E-05
- 5 Pulay/Diag. 0.50E+00 1.2 0.00000051 -17.1646168710 7.89E-05
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016299 -0.0000016299
- Core density on regular grids: 7.9999992563 -0.0000007437
- Total charge density on r-space grids: -0.0000023736
- Total charge density g-space grids: -0.0000023736
-
- Overlap energy of the core charge distribution: 0.00000004541219
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82147929293876
- Hartree energy: 17.97416627924517
- Exchange-correlation energy: -4.12737194271368
-
- Total energy: -17.16461687103239
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620329344935
-
-
- *******************************************************************************
- *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
- *******************************************************************************
-
- -------- Informations at step = 8 ------------
- Optimization Method = CG
- Total Energy = -17.1646203294
- Real energy change = -0.0000004848
- Decrease in energy = YES
- Used time = 54.413
-
- Convergence check :
- Max. step size = 0.0022367246
- Conv. limit for step size = 0.0010000000
- Convergence in step size = NO
- RMS step size = 0.0012689684
- Conv. limit for RMS step = 0.0010000000
- Convergence in RMS step = NO
- Max. gradient = 0.0001648410
- Conv. limit for gradients = 0.0010000000
- Conv. in gradients = YES
- RMS gradient = 0.0000935198
- Conv. limit for RMS grad. = 0.0010000000
- Conv. in RMS gradients = YES
- ---------------------------------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00028237 -17.1646203198 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00002437 -17.1646984689 -7.81E-05
- 3 Pulay/Diag. 0.50E+00 1.1 0.00000987 -17.1646094938 8.90E-05
-
- *** SCF run converged in 3 steps ***
-
-
- Electronic density on regular grids: -8.0000016299 -0.0000016299
- Core density on regular grids: 7.9999992563 -0.0000007437
- Total charge density on r-space grids: -0.0000023736
- Total charge density g-space grids: -0.0000023736
-
- Overlap energy of the core charge distribution: 0.00000004541009
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82149476897617
- Hartree energy: 17.97415909577485
- Exchange-correlation energy: -4.12737285809365
-
- Total energy: -17.16460949384737
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620329364844
-
-
- --------------------------
- OPTIMIZATION STEP: 9
- --------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00024522 -17.1646203216 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00005205 -17.1644572130 1.63E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00001229 -17.1646683798 -2.11E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00000157 -17.1646150567 5.33E-05
-
- *** SCF run converged in 4 steps ***
-
-
- Electronic density on regular grids: -8.0000016299 -0.0000016299
- Core density on regular grids: 7.9999992563 -0.0000007437
- Total charge density on r-space grids: -0.0000023736
- Total charge density g-space grids: -0.0000023736
-
- Overlap energy of the core charge distribution: 0.00000004541009
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82147825430897
- Hartree energy: 17.97416779806135
- Exchange-correlation energy: -4.12737060858916
-
- Total energy: -17.16461505672358
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164615056723584
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00206200 -17.1646200622 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00015080 -17.1641162836 5.04E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00007781 -17.1646721278 -5.56E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00003766 -17.1644651228 2.07E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00000269 -17.1646304622 -1.65E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016291 -0.0000016291
- Core density on regular grids: 7.9999992543 -0.0000007457
- Total charge density on r-space grids: -0.0000023748
- Total charge density g-space grids: -0.0000023748
-
- Overlap energy of the core charge distribution: 0.00000004577491
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82215636889406
- Hartree energy: 17.97366606158680
- Exchange-correlation energy: -4.12756239251214
-
- Total energy: -17.16463046217120
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164630462171203
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00077281 -17.1646190278 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00004909 -17.1647861983 -1.67E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00002855 -17.1646124523 1.74E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00001589 -17.1646861835 -7.37E-05
- 5 Pulay/Diag. 0.50E+00 1.2 0.00000092 -17.1646152060 7.10E-05
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016279 -0.0000016279
- Core density on regular grids: 7.9999992593 -0.0000007407
- Total charge density on r-space grids: -0.0000023686
- Total charge density g-space grids: -0.0000023686
-
- Overlap energy of the core charge distribution: 0.00000004636955
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82328010000049
- Hartree energy: 17.97286638809598
- Exchange-correlation energy: -4.12787119456545
-
- Total energy: -17.16461520601426
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164615206014261
-
-
- *******************************************************************************
- *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
- *******************************************************************************
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00682266 -17.1646165838 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00065926 -17.1668187458 -2.20E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00027022 -17.1642134312 2.61E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00010540 -17.1650132577 -8.00E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00000925 -17.1645850818 4.28E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016291 -0.0000016291
- Core density on regular grids: 7.9999992543 -0.0000007457
- Total charge density on r-space grids: -0.0000023748
- Total charge density g-space grids: -0.0000023748
-
- Overlap energy of the core charge distribution: 0.00000004577491
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82219129564452
- Hartree energy: 17.97367813019795
- Exchange-correlation energy: -4.12756400753041
-
- Total energy: -17.16458508182787
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620403247092
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00906784 -17.1646137174 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00086758 -17.1617363025 2.88E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00035377 -17.1651523825 -3.42E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00013963 -17.1640966425 1.06E-03
- 5 Pulay/Diag. 0.50E+00 1.2 0.00001216 -17.1646681349 -5.71E-04
- 6 Pulay/Diag. 0.50E+00 1.2 0.00000353 -17.1646347855 3.33E-05
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0000016295 -0.0000016295
- Core density on regular grids: 7.9999992556 -0.0000007444
- Total charge density on r-space grids: -0.0000023738
- Total charge density g-space grids: -0.0000023738
-
- Overlap energy of the core charge distribution: 0.00000004559224
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82180799625579
- Hartree energy: 17.97391391045046
- Exchange-correlation energy: -4.12746619190965
-
- Total energy: -17.16463478552600
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620450993205
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00386576 -17.1646192278 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00036155 -17.1658187371 -1.20E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00014592 -17.1644044265 1.41E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00005953 -17.1648493779 -4.45E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000489 -17.1646003203 2.49E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016294 -0.0000016294
- Core density on regular grids: 7.9999992564 -0.0000007436
- Total charge density on r-space grids: -0.0000023730
- Total charge density g-space grids: -0.0000023730
-
- Overlap energy of the core charge distribution: 0.00000004563188
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82190911331656
- Hartree energy: 17.97386943358767
- Exchange-correlation energy: -4.12748836691598
-
- Total energy: -17.16460032029470
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620454671539
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00002402 -17.1646204545 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00001003 -17.1646603579 -3.99E-05
- 3 Pulay/Diag. 0.50E+00 1.1 0.00000973 -17.1646174466 4.29E-05
-
- *** SCF run converged in 3 steps ***
-
-
- Electronic density on regular grids: -8.0000016294 -0.0000016294
- Core density on regular grids: 7.9999992564 -0.0000007436
- Total charge density on r-space grids: -0.0000023730
- Total charge density g-space grids: -0.0000023730
-
- Overlap energy of the core charge distribution: 0.00000004563410
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82190558865917
- Hartree energy: 17.97385702201710
- Exchange-correlation energy: -4.12748955697458
-
- Total energy: -17.16461744657905
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620454658039
-
-
- *******************************************************************************
- *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
- *******************************************************************************
-
- -------- Informations at step = 9 ------------
- Optimization Method = CG
- Total Energy = -17.1646204547
- Real energy change = -0.0000001253
- Decrease in energy = YES
- Used time = 48.710
-
- Convergence check :
- Max. step size = 0.0014330696
- Conv. limit for step size = 0.0010000000
- Convergence in step size = NO
- RMS step size = 0.0006178345
- Conv. limit for RMS step = 0.0010000000
- Convergence in RMS step = YES
- Max. gradient = 0.0001481613
- Conv. limit for gradients = 0.0010000000
- Conv. in gradients = YES
- RMS gradient = 0.0000638763
- Conv. limit for RMS grad. = 0.0010000000
- Conv. in RMS gradients = YES
- ---------------------------------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00054234 -17.1646204304 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00007162 -17.1643766835 2.44E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00002722 -17.1646773891 -3.01E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00000748 -17.1645984250 7.90E-05
-
- *** SCF run converged in 4 steps ***
-
-
- Electronic density on regular grids: -8.0000016294 -0.0000016294
- Core density on regular grids: 7.9999992564 -0.0000007436
- Total charge density on r-space grids: -0.0000023730
- Total charge density g-space grids: -0.0000023730
-
- Overlap energy of the core charge distribution: 0.00000004563188
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82191737963337
- Hartree energy: 17.97386217250768
- Exchange-correlation energy: -4.12748747684677
-
- Total energy: -17.16459842498868
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620454673436
-
-
- --------------------------
- OPTIMIZATION STEP: 10
- --------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00013929 -17.1646204530 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00002874 -17.1647172673 -9.68E-05
- 3 Pulay/Diag. 0.50E+00 1.1 0.00000909 -17.1645938272 1.23E-04
-
- *** SCF run converged in 3 steps ***
-
-
- Electronic density on regular grids: -8.0000016294 -0.0000016294
- Core density on regular grids: 7.9999992564 -0.0000007436
- Total charge density on r-space grids: -0.0000023730
- Total charge density g-space grids: -0.0000023730
-
- Overlap energy of the core charge distribution: 0.00000004563188
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82192161568590
- Hartree energy: 17.97386323981737
- Exchange-correlation energy: -4.12748818238799
-
- Total energy: -17.16459382716768
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164593827167678
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00085427 -17.1646203492 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.0 0.00009924 -17.1649914362 -3.71E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00007034 -17.1645935115 3.98E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00002894 -17.1647227586 -1.29E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000257 -17.1646145621 1.08E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016296 -0.0000016296
- Core density on regular grids: 7.9999992565 -0.0000007435
- Total charge density on r-space grids: -0.0000023731
- Total charge density g-space grids: -0.0000023731
-
- Overlap energy of the core charge distribution: 0.00000004537695
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82145846438636
- Hartree energy: 17.97417818119536
- Exchange-correlation energy: -4.12736070714993
-
- Total energy: -17.16461456210610
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164614562106099
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00032160 -17.1646195967 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00003500 -17.1644868112 1.33E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00002670 -17.1646251298 -1.38E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00001148 -17.1645776147 4.75E-05
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000100 -17.1646219066 -4.43E-05
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016299 -0.0000016299
- Core density on regular grids: 7.9999992606 -0.0000007394
- Total charge density on r-space grids: -0.0000023693
- Total charge density g-space grids: -0.0000023693
-
- Overlap energy of the core charge distribution: 0.00000004497109
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82073827385480
- Hartree energy: 17.97468456096975
- Exchange-correlation energy: -4.12715424051979
-
- Total energy: -17.16462190663900
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164621906638999
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00193966 -17.1646195247 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00025312 -17.1636900577 9.29E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00016049 -17.1647252167 -1.04E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00006154 -17.1644135534 3.12E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000572 -17.1646328706 -2.19E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016298 -0.0000016298
- Core density on regular grids: 7.9999992597 -0.0000007403
- Total charge density on r-space grids: -0.0000023701
- Total charge density g-space grids: -0.0000023701
-
- Overlap energy of the core charge distribution: 0.00000004508119
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82092414926722
- Hartree energy: 17.97454359247412
- Exchange-correlation energy: -4.12721011154017
-
- Total energy: -17.16463287063248
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164632870632484
-
-
- *******************************************************************************
- *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 4 ***
- *******************************************************************************
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00232221 -17.1646193498 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.0 0.00029662 -17.1657134389 -1.09E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00019028 -17.1645035874 1.21E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00007406 -17.1648722289 -3.69E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000678 -17.1646045187 2.68E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016298 -0.0000016298
- Core density on regular grids: 7.9999992597 -0.0000007403
- Total charge density on r-space grids: -0.0000023701
- Total charge density g-space grids: -0.0000023701
-
- Overlap energy of the core charge distribution: 0.00000004508119
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82094846999847
- Hartree energy: 17.97454895504206
- Exchange-correlation energy: -4.12721144292346
-
- Total energy: -17.16460451871658
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619926985708
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00168382 -17.1646199364 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00021015 -17.1638425078 7.77E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00013537 -17.1646970760 -8.55E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00005367 -17.1644333907 2.64E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000481 -17.1646314301 -1.98E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016297 -0.0000016297
- Core density on regular grids: 7.9999992576 -0.0000007424
- Total charge density on r-space grids: -0.0000023721
- Total charge density g-space grids: -0.0000023721
-
- Overlap energy of the core charge distribution: 0.00000004522853
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82118475019351
- Hartree energy: 17.97435941233305
- Exchange-correlation energy: -4.12728509194123
-
- Total energy: -17.16463143010098
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620240586157
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00104687 -17.1646202320 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00012654 -17.1650913432 -4.71E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00008181 -17.1645788652 5.12E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00003329 -17.1647399075 -1.61E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00000288 -17.1646134741 1.26E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016296 -0.0000016296
- Core density on regular grids: 7.9999992570 -0.0000007430
- Total charge density on r-space grids: -0.0000023726
- Total charge density g-space grids: -0.0000023726
-
- Overlap energy of the core charge distribution: 0.00000004530260
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82132973268008
- Hartree energy: 17.97427065209444
- Exchange-correlation energy: -4.12732335829929
-
- Total energy: -17.16461347413699
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620349906546
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00036815 -17.1646203780 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00004074 -17.1644662228 1.54E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00002650 -17.1646289049 -1.63E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00001168 -17.1645746803 5.42E-05
- 5 Pulay/Diag. 0.50E+00 1.2 0.00000089 -17.1646227830 -4.81E-05
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016296 -0.0000016296
- Core density on regular grids: 7.9999992567 -0.0000007433
- Total charge density on r-space grids: -0.0000023729
- Total charge density g-space grids: -0.0000023729
-
- Overlap energy of the core charge distribution: 0.00000004533974
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82138655344844
- Hartree energy: 17.97422279032439
- Exchange-correlation energy: -4.12734162622891
-
- Total energy: -17.16462278303118
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620392715179
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00007951 -17.1646204104 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00000609 -17.1646454420 -2.50E-05
-
- *** SCF run converged in 2 steps ***
-
-
- Electronic density on regular grids: -8.0000016296 -0.0000016296
- Core density on regular grids: 7.9999992566 -0.0000007434
- Total charge density on r-space grids: -0.0000023730
- Total charge density g-space grids: -0.0000023730
-
- Overlap energy of the core charge distribution: 0.00000004535834
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82139717628210
- Hartree energy: 17.97419970553043
- Exchange-correlation energy: -4.12735182326466
-
- Total energy: -17.16464544200864
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620411153422
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00003528 -17.1646204196 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00001346 -17.1646502673 -2.98E-05
- 3 Pulay/Diag. 0.50E+00 1.1 0.00000442 -17.1646113309 3.89E-05
-
- *** SCF run converged in 3 steps ***
-
-
- Electronic density on regular grids: -8.0000016296 -0.0000016296
- Core density on regular grids: 7.9999992565 -0.0000007435
- Total charge density on r-space grids: -0.0000023731
- Total charge density g-space grids: -0.0000023731
-
- Overlap energy of the core charge distribution: 0.00000004536764
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82144768272752
- Hartree energy: 17.97418750925669
- Exchange-correlation energy: -4.12735602234184
-
- Total energy: -17.16461133090482
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620419635462
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00003086 -17.1646204236 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00001371 -17.1645845494 3.59E-05
- 3 Pulay/Diag. 0.50E+00 1.1 0.00000311 -17.1646323844 -4.78E-05
-
- *** SCF run converged in 3 steps ***
-
-
- Electronic density on regular grids: -8.0000016296 -0.0000016296
- Core density on regular grids: 7.9999992565 -0.0000007435
- Total charge density on r-space grids: -0.0000023731
- Total charge density g-space grids: -0.0000023731
-
- Overlap energy of the core charge distribution: 0.00000004537229
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82143257374900
- Hartree energy: 17.97418348409939
- Exchange-correlation energy: -4.12735794172987
-
- Total energy: -17.16463238442401
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620423690280
-
-
- *******************************************************************************
- *** BRENT - NUMBER OF ENERGY EVALUATIONS : 7 ***
- *******************************************************************************
-
- -------- Informations at step = 10 ------------
- Optimization Method = CG
- Total Energy = -17.1646204237
- Real energy change = 0.0000000310
- Decrease in energy = NO
- Used time = 68.108
-
- Convergence check :
- Max. step size = 0.0010438900
- Conv. limit for step size = 0.0010000000
- Convergence in step size = NO
- RMS step size = 0.0005033489
- Conv. limit for RMS step = 0.0010000000
- Convergence in RMS step = YES
- Max. gradient = 0.0001794506
- Conv. limit for gradients = 0.0010000000
- Conv. in gradients = YES
- RMS gradient = 0.0000865285
- Conv. limit for RMS grad. = 0.0010000000
- Conv. in RMS gradients = YES
- ---------------------------------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00001691 -17.1646204237 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00001101 -17.1646549086 -3.45E-05
- 3 Pulay/Diag. 0.50E+00 1.1 0.00000233 -17.1646092303 4.57E-05
-
- *** SCF run converged in 3 steps ***
-
-
- Electronic density on regular grids: -8.0000016296 -0.0000016296
- Core density on regular grids: 7.9999992565 -0.0000007435
- Total charge density on r-space grids: -0.0000023731
- Total charge density g-space grids: -0.0000023731
-
- Overlap energy of the core charge distribution: 0.00000004537229
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82145624222421
- Hartree energy: 17.97418318301711
- Exchange-correlation energy: -4.12735815502053
-
- Total energy: -17.16460923032174
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620423690334
-
-
- --------------------------
- OPTIMIZATION STEP: 11
- --------------------------
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00001091 -17.1646204237 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00000606 -17.1646006807 1.97E-05
-
- *** SCF run converged in 2 steps ***
-
-
- Electronic density on regular grids: -8.0000016296 -0.0000016296
- Core density on regular grids: 7.9999992565 -0.0000007435
- Total charge density on r-space grids: -0.0000023731
- Total charge density g-space grids: -0.0000023731
-
- Overlap energy of the core charge distribution: 0.00000004537229
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82146815898643
- Hartree energy: 17.97418005835638
- Exchange-correlation energy: -4.12735839746318
-
- Total energy: -17.16460068066291
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164600680662907
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00092481 -17.1646202317 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00022723 -17.1637927816 8.27E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00011314 -17.1647869515 -9.94E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00003418 -17.1645380556 2.49E-04
- 5 Pulay/Diag. 0.50E+00 1.2 0.00000384 -17.1646319301 -9.39E-05
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016290 -0.0000016290
- Core density on regular grids: 7.9999992545 -0.0000007455
- Total charge density on r-space grids: -0.0000023745
- Total charge density g-space grids: -0.0000023745
-
- Overlap energy of the core charge distribution: 0.00000004586647
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82231342072494
- Hartree energy: 17.97355238113673
- Exchange-correlation energy: -4.12760723193098
-
- Total energy: -17.16463193011768
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164631930117682
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00035204 -17.1646185155 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00008938 -17.1649425405 -3.24E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00004240 -17.1645512785 3.91E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00001252 -17.1646482229 -9.69E-05
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000143 -17.1646140823 3.41E-05
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016281 -0.0000016281
- Core density on regular grids: 7.9999992499 -0.0000007501
- Total charge density on r-space grids: -0.0000023782
- Total charge density g-space grids: -0.0000023782
-
- Overlap energy of the core charge distribution: 0.00000004669072
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82374894837757
- Hartree energy: 17.97253991673188
- Exchange-correlation energy: -4.12801244815162
-
- Total energy: -17.16461408226629
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164614082266290
-
-
- *******************************************************************************
- *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
- *******************************************************************************
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00319148 -17.1646192320 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00075778 -17.1673913679 -2.77E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00038755 -17.1640794008 3.31E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00011983 -17.1649168128 -8.37E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00001319 -17.1645808666 3.36E-04
- 6 Pulay/Diag. 0.50E+00 1.2 0.00000468 -17.1646095132 -2.86E-05
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0000016290 -0.0000016290
- Core density on regular grids: 7.9999992545 -0.0000007455
- Total charge density on r-space grids: -0.0000023745
- Total charge density g-space grids: -0.0000023745
-
- Overlap energy of the core charge distribution: 0.00000004586647
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82233091077761
- Hartree energy: 17.97355870319785
- Exchange-correlation energy: -4.12760862714417
-
- Total energy: -17.16460951321707
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620324279021
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00422657 -17.1646185435 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00100909 -17.1609327136 3.69E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00051174 -17.1653437131 -4.41E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00015800 -17.1642301197 1.11E-03
- 5 Pulay/Diag. 0.50E+00 1.2 0.00001749 -17.1646734577 -4.43E-04
- 6 Pulay/Diag. 0.50E+00 1.2 0.00000629 -17.1646353170 3.81E-05
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -8.0000016293 -0.0000016293
- Core density on regular grids: 7.9999992550 -0.0000007450
- Total charge density on r-space grids: -0.0000023743
- Total charge density g-space grids: -0.0000023743
-
- Overlap energy of the core charge distribution: 0.00000004561795
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82187240192352
- Hartree energy: 17.97386472673639
- Exchange-correlation energy: -4.12748194532071
-
- Total energy: -17.16463531695768
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620470222580
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00202918 -17.1646200334 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00048217 -17.1663811986 -1.76E-03
- 3 Pulay/Diag. 0.50E+00 1.1 0.00024088 -17.1642738588 2.11E-03
- 4 Pulay/Diag. 0.50E+00 1.1 0.00007470 -17.1648064916 -5.33E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000826 -17.1645951758 2.11E-04
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016294 -0.0000016294
- Core density on regular grids: 7.9999992554 -0.0000007446
- Total charge density on r-space grids: -0.0000023740
- Total charge density g-space grids: -0.0000023740
-
- Overlap energy of the core charge distribution: 0.00000004555422
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82179036365332
- Hartree energy: 17.97395678767471
- Exchange-correlation energy: -4.12745182674534
-
- Total energy: -17.16459517577794
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620476604895
-
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00043987 -17.1646204556 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.1 0.00009659 -17.1642662312 3.54E-04
- 3 Pulay/Diag. 0.50E+00 1.1 0.00004548 -17.1646866931 -4.20E-04
- 4 Pulay/Diag. 0.50E+00 1.1 0.00001528 -17.1645778057 1.09E-04
- 5 Pulay/Diag. 0.50E+00 1.1 0.00000160 -17.1646260706 -4.83E-05
-
- *** SCF run converged in 5 steps ***
-
-
- Electronic density on regular grids: -8.0000016294 -0.0000016294
- Core density on regular grids: 7.9999992554 -0.0000007446
- Total charge density on r-space grids: -0.0000023740
- Total charge density g-space grids: -0.0000023740
-
- Overlap energy of the core charge distribution: 0.00000004555605
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82176933408484
- Hartree energy: 17.97394644419256
- Exchange-correlation energy: -4.12745134851572
-
- Total energy: -17.16462607059711
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620476603666
-
-
- *******************************************************************************
- *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
- *******************************************************************************
-
- -------- Informations at step = 11 ------------
- Optimization Method = SD
- Total Energy = -17.1646204766
- Real energy change = -0.0000000529
- Decrease in energy = YES
- Used time = 49.893
-
- Convergence check :
- Max. step size = 0.0003393150
- Conv. limit for step size = 0.0010000000
- Convergence in step size = YES
- RMS step size = 0.0001493298
- Conv. limit for RMS step = 0.0010000000
- Convergence in RMS step = YES
- Max. gradient = 0.0001787448
- Conv. limit for gradients = 0.0010000000
- Conv. in gradients = YES
- RMS gradient = 0.0000786642
- Conv. limit for RMS grad. = 0.0010000000
- Conv. in RMS gradients = YES
- ---------------------------------------------------
-
- *******************************************************************************
- *** GEOMETRY OPTIMIZATION COMPLETED ***
- *******************************************************************************
-
- Reevaluating energy at the minimum
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 23
- Number of independent orbital functions: 23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
- 1 Pulay/Diag. 0.50E+00 0.5 0.00005615 -17.1646204762 -1.72E+01
- 2 Pulay/Diag. 0.50E+00 1.0 0.00000563 -17.1646347711 -1.43E-05
-
- *** SCF run converged in 2 steps ***
-
-
- Electronic density on regular grids: -8.0000016293 -0.0000016293
- Core density on regular grids: 7.9999992554 -0.0000007446
- Total charge density on r-space grids: -0.0000023739
- Total charge density g-space grids: -0.0000023739
-
- Overlap energy of the core charge distribution: 0.00000004555422
- Self energy of the core charge distribution: -43.83289054591484
- Core Hamiltonian energy: 12.82175605770555
- Hartree energy: 17.97395116120845
- Exchange-correlation energy: -4.12745148966141
-
- Total energy: -17.16463477110803
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164634771108034
-
-
- -------------------------------------------------------------------------------
- - -
- - DBCSR STATISTICS -
- - -
- -------------------------------------------------------------------------------
- COUNTER CPU GPU GPU%
- number of processed stacks 4732 0 0.0
- mutmuls inhomo. stacks 0 0 0.0
- matmuls 5 x 5 x 4 2379 0 0.0
- matmuls 5 x 4 x 5 1560 0 0.0
- matmuls 13 x 5 x 4 793 0 0.0
- matmuls 5 x 13 x 4 793 0 0.0
- matmuls 13 x 4 x 5 780 0 0.0
- matmuls 5 x 4 x 13 780 0 0.0
- matmuls 13 x 13 x 4 793 0 0.0
- matmuls 13 x 4 x 13 390 0 0.0
- matmuls total 8268 0 0.0
- flops total 4023136 0 0.0
- -------------------------------------------------------------------------------
-
- -------------------------------------------------------------------------------
- - -
- - R E F E R E N C E S -
- - -
- -------------------------------------------------------------------------------
-
- CP2K version 2.5 (Development Version), the CP2K developers group (2013).
- CP2K is freely available from http://www.cp2k.org/ .
-
- Krack, M.
- THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
- Pseudopotentials for H to Kr optimized for gradient-corrected
- exchange-correlation functionals.
- http://dx.doi.org/10.1007/s00214-005-0655-y
-
-
- VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
- Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
- QUICKSTEP: Fast and accurate density functional calculations using a
- mixed Gaussian and plane waves approach.
- http://dx.doi.org/10.1016/j.cpc.2004.12.014
-
-
- Frigo, M; Johnson, SG.
- PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
- The design and implementation of FFTW3.
- http://dx.doi.org/10.1109/JPROC.2004.840301
-
-
- Kolafa, J.
- JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
- Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
- http://dx.doi.org/10.1002/jcc.10385
-
-
- Hartwigsen, C; Goedecker, S; Hutter, J.
- PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
- Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
- http://dx.doi.org/10.1103/PhysRevB.58.3641
-
-
- Lippert, G; Hutter, J; Parrinello, M.
- MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
- A hybrid Gaussian and plane wave density functional scheme.
- http://dx.doi.org/10.1080/002689797170220
-
-
- Goedecker, S; Teter, M; Hutter, J.
- PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
- Separable dual-space Gaussian pseudopotentials.
- http://dx.doi.org/10.1103/PhysRevB.54.1703
-
-
- -------------------------------------------------------------------------------
- - -
- - T I M I N G -
- - -
- -------------------------------------------------------------------------------
- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
- AVERAGE MAXIMUM AVERAGE MAXIMUM
- CP2K 1 1.0 0.024 0.024 819.011 819.011
- cp_cg_main 1 4.0 0.002 0.002 818.002 818.002
- geoopt_cg 1 3.0 0.000 0.000 818.002 818.002
- cp_geo_opt 1 2.0 0.000 0.000 818.002 818.002
- cp_eval_at 101 8.5 0.013 0.013 817.975 817.975
- qs_energies_scf 101 10.1 0.009 0.009 783.829 783.829
- linmin_gold 11 6.0 0.000 0.000 728.224 728.224
- cg_linmin 11 5.0 0.000 0.000 728.224 728.224
- scf_env_do_scf 101 11.1 0.008 0.008 682.818 682.818
- scf_env_do_scf_inner_loop 630 12.2 0.090 0.090 682.808 682.808
- qs_forces 63 9.3 0.002 0.002 553.288 553.288
- fft_wrap_pw1pw2 7750 16.6 0.185 0.185 482.816 482.816
- cg_dbrent 11 7.0 0.000 0.000 466.442 466.442
- cg_deval1d 52 8.0 0.001 0.001 466.441 466.441
- fft_wrap_pw1pw2_100 3478 17.0 20.045 20.045 438.244 438.244
- qs_ks_build_kohn_sham_matrix 693 14.0 0.109 0.109 375.842 375.842
- qs_ks_update_qs_env 630 13.2 0.009 0.009 341.883 341.883
- fft3d_s 7751 18.6 303.609 303.609 303.670 303.670
- cg_eval1d 37 8.0 0.000 0.000 261.782 261.782
- cg_mnbrak 11 7.0 0.000 0.000 261.782 261.782
- qs_rho_update_rho 731 13.4 0.008 0.008 235.683 235.683
- calculate_rho_elec 731 14.4 11.532 11.532 235.675 235.675
- density_rs2pw 731 15.4 0.030 0.030 221.952 221.952
- gspace_mixing 529 13.3 5.758 5.758 136.355 136.355
- sum_up_and_integrate 693 15.0 6.735 6.735 124.648 124.648
- integrate_v_rspace 693 16.0 3.302 3.302 117.909 117.909
- potential_pw2rs 693 17.0 0.476 0.476 114.482 114.482
- qs_vxc_create 693 15.0 0.015 0.015 114.257 114.257
- xc_vxc_pw_create 693 16.0 7.562 7.562 114.242 114.242
- xc_rho_set_and_dset_create 693 17.0 0.034 0.034 106.677 106.677
- xc_functional_eval 693 18.0 103.681 103.681 103.681 103.681
- init_scf_run 101 11.1 0.012 0.012 86.429 86.429
- scf_env_initial_rho_setup 101 12.1 0.004 0.004 86.386 86.386
- pw_scatter_s 4032 18.7 85.025 85.025 85.025 85.025
- pw_gather_s 3718 18.6 72.024 72.024 72.024 72.024
- pulay_mixing 529 14.3 62.725 62.725 62.770 62.770
- mixing_init 101 13.1 53.207 53.207 53.207 53.207
- fft_wrap_pw1pw2_40 1424 18.1 1.544 1.544 38.573 38.573
- pw_poisson_solve 693 15.0 23.163 23.163 34.507 34.507
- qs_ks_update_qs_env_forces 63 10.3 0.000 0.000 33.992 33.992
- wfi_extrapolate 101 13.1 0.011 0.011 32.792 32.792
- pw_copy 5544 17.1 24.670 24.670 24.670 24.670
- -------------------------------------------------------------------------------
-
- **** **** ****** ** PROGRAM ENDED AT 2013-12-03 19:30:01.571
- ***** ** *** *** ** PROGRAM RAN ON spring.kcl.ac.uk
- ** **** ****** PROGRAM RAN BY tong
- ***** ** ** ** ** PROGRAM PROCESS ID 24417
- **** ** ******* ** PROGRAM STOPPED IN /home/tong/tutorials/geometry_optimis
- ation/example_1
--
GitLab