From 73829dd2d8cbb918bd6e2fe8687a76f924dc4087 Mon Sep 17 00:00:00 2001
From: "Himanen, Lauri (himanel1)" <lauri.himanen@aalto.fi>
Date: Mon, 9 May 2016 18:13:33 +0300
Subject: [PATCH] Added the parsing of numeric stress tensor.
---
.gitignore | 3 +
.../versions/cp2k262/commonmatcher.py | 48 +-
.../versions/cp2k262/singlepointparser.py | 152 +-
.../cp2k_2.6.2/energy_force/si_bulk8.inp | 1 +
.../cp2k_2.6.2/energy_force/unittest.out | 6806 ++++++++++++++++-
test/unittests/cp2k_2.6.2/run_tests.py | 28 +-
6 files changed, 6833 insertions(+), 205 deletions(-)
diff --git a/.gitignore b/.gitignore
index 3fb2ba6..85d5d27 100644
--- a/.gitignore
+++ b/.gitignore
@@ -61,6 +61,9 @@ test/**/*.restart
test/**/*.restart.bak-1
test/**/*.restart.bak-2
test/**/*.restart.bak-3
+test/**/*.wfn.bak-1
+test/**/*.wfn.bak-2
+test/**/*.wfn.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 4710dec..0920af7 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
@@ -26,15 +26,15 @@ class CommonMatcher(object):
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,
+ 'x_cp2k_section_md_coordinates': CachingLevel.Cache,
+ 'x_cp2k_section_md_coordinate_atom': CachingLevel.Cache,
+ 'x_cp2k_md_coordinate_atom_string': CachingLevel.Cache,
+ 'x_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,
+ 'x_cp2k_section_md_forces': CachingLevel.Cache,
+ 'x_cp2k_section_md_force_atom': CachingLevel.Cache,
+ 'x_cp2k_md_force_atom_string': CachingLevel.Cache,
+ 'x_cp2k_md_force_atom_float': CachingLevel.Cache,
}
def adHoc_cp2k_section_cell(self):
@@ -69,27 +69,27 @@ class CommonMatcher(object):
forwardMatch=True,
subMatchers=[
SM( r" DBCSR\| Multiplication driver",
- sections=['cp2k_section_dbcsr'],
+ sections=['x_cp2k_section_dbcsr'],
),
- SM( r" \*\*\*\* \*\*\*\* \*\*\*\*\*\* \*\* PROGRAM STARTED AT\s+(?P<cp2k_run_start_date>\d{4}-\d{2}-\d{2}) (?P<cp2k_run_start_time>\d{2}:\d{2}:\d{2}.\d{3})",
- sections=['cp2k_section_startinformation'],
+ SM( r" \*\*\*\* \*\*\*\* \*\*\*\*\*\* \*\* PROGRAM STARTED AT\s+(?P<x_cp2k_run_start_date>\d{4}-\d{2}-\d{2}) (?P<x_cp2k_run_start_time>\d{2}:\d{2}:\d{2}.\d{3})",
+ sections=['x_cp2k_section_startinformation'],
),
SM( r" CP2K\|",
- sections=['cp2k_section_programinformation'],
+ sections=['x_cp2k_section_programinformation'],
forwardMatch=True,
subMatchers=[
SM( r" CP2K\| version string:\s+(?P<program_version>[\w\d\W\s]+)"),
- SM( r" CP2K\| source code revision number:\s+svn:(?P<cp2k_svn_revision>\d+)"),
+ SM( r" CP2K\| source code revision number:\s+svn:(?P<x_cp2k_svn_revision>\d+)"),
]
),
- SM( r" CP2K\| Input file name\s+(?P<cp2k_input_filename>.+$)",
- sections=['cp2k_section_filenames'],
+ SM( r" CP2K\| Input file name\s+(?P<x_cp2k_input_filename>.+$)",
+ sections=['x_cp2k_section_filenames'],
subMatchers=[
- SM( r" GLOBAL\| Basis set file name\s+(?P<cp2k_basis_set_filename>.+$)"),
- SM( r" GLOBAL\| Geminal file name\s+(?P<cp2k_geminal_filename>.+$)"),
- SM( r" GLOBAL\| Potential file name\s+(?P<cp2k_potential_filename>.+$)"),
- SM( r" GLOBAL\| MM Potential file name\s+(?P<cp2k_mm_potential_filename>.+$)"),
- SM( r" GLOBAL\| Coordinate file name\s+(?P<cp2k_coordinate_filename>.+$)"),
+ SM( r" GLOBAL\| Basis set file name\s+(?P<x_cp2k_basis_set_filename>.+$)"),
+ SM( r" GLOBAL\| Geminal file name\s+(?P<x_cp2k_geminal_filename>.+$)"),
+ SM( r" GLOBAL\| Potential file name\s+(?P<x_cp2k_potential_filename>.+$)"),
+ SM( r" GLOBAL\| MM Potential file name\s+(?P<x_cp2k_mm_potential_filename>.+$)"),
+ SM( r" GLOBAL\| Coordinate file name\s+(?P<x_cp2k_coordinate_filename>.+$)"),
]
),
SM( " CELL\|",
@@ -106,10 +106,10 @@ class CommonMatcher(object):
]
),
SM( " TOTAL NUMBERS AND MAXIMUM NUMBERS",
- sections=["cp2k_section_total_numbers"],
+ sections=["x_cp2k_section_total_numbers"],
subMatchers=[
SM( "\s+- Atoms:\s+(?P<number_of_atoms>\d+)"),
- SM( "\s+- Shell sets:\s+(?P<cp2k_shell_sets>\d+)")
+ SM( "\s+- Shell sets:\s+(?P<x_cp2k_shell_sets>\d+)")
]
)
]
@@ -136,11 +136,11 @@ class CommonMatcher(object):
else:
logger.warning("Unknown self-interaction correction method used.")
- def onClose_cp2k_section_filenames(self, backend, gIndex, section):
+ def onClose_x_cp2k_section_filenames(self, backend, gIndex, section):
"""
"""
# If the input file is available, parse it
- input_file = section["cp2k_input_filename"][0]
+ input_file = section["x_cp2k_input_filename"][0]
filepath = self.file_service.get_absolute_path_to_file(input_file)
if filepath is not None:
input_parser = CP2KInputParser(filepath, self.parser_context)
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
index 9638b17..1f33979 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
@@ -1,6 +1,5 @@
import re
from nomadcore.simple_parser import SimpleMatcher as SM
-from nomadcore.caching_backend import CachingLevel
from nomadcore.baseclasses import MainHierarchicalParser
from singlepointforceparser import CP2KSinglePointForceParser
from commonmatcher import CommonMatcher
@@ -50,11 +49,18 @@ class CP2KSinglePointParser(MainHierarchicalParser):
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" **************************** NUMERICAL STRESS ********************************".replace("*", "\*"),
+ adHoc=self.adHoc_stress_calculation(),
+ ),
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()
),
+ SM( r" NUMERICAL STRESS TENSOR [GPa]"),
+ SM( r"\s+X\s+Y\s+Z",
+ adHoc=self.adHoc_stress_tensor()
+ ),
]
)
]
@@ -73,19 +79,7 @@ class CP2KSinglePointParser(MainHierarchicalParser):
)
#=======================================================================
# The cache settings
- self.caching_level_for_metaname = {
- '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,
- }
+ self.caching_level_for_metaname = self.cm.caching_levels
#=======================================================================
# The additional onClose trigger functions
@@ -209,8 +203,8 @@ class CP2KSinglePointParser(MainHierarchicalParser):
return wrapper
def adHoc_atom_forces(self):
- """Used to extract the final atomic forces printed at the end of an
- ENERGY_FORCE calculation is the PRINT setting is on.
+ """Used to extract the final atomic forces printed at the end of a
+ calculation.
"""
def wrapper(parser):
@@ -235,6 +229,21 @@ class CP2KSinglePointParser(MainHierarchicalParser):
return wrapper
+ def adHoc_stress_tensor(self):
+ """Used to extract the stress tensor printed at the end of a
+ calculation.
+ """
+ def wrapper(parser):
+ row1 = [float(x) for x in parser.fIn.readline().split()[-3:]]
+ row2 = [float(x) for x in parser.fIn.readline().split()[-3:]]
+ row3 = [float(x) for x in parser.fIn.readline().split()[-3:]]
+ stress_array = np.array([row1, row2, row3])
+ gid = parser.backend.openSection("section_stress_tensor")
+ parser.backend.addArrayValues("stress_tensor_value", stress_array, unit="GPa")
+ parser.backend.closeSection("section_stress_tensor", gid)
+
+ return wrapper
+
def adHoc_single_point_converged(self):
"""Called when the SCF cycle of a single point calculation has converged.
"""
@@ -249,103 +258,14 @@ class CP2KSinglePointParser(MainHierarchicalParser):
parser.backend.addValue("single_configuration_calculation_converged", False)
return wrapper
-
-
-
-
- # def adHoc_cp2k_section_cell(self):
- # """Used to extract the cell information.
- # """
- # def wrapper(parser):
- # # Read the lines containing the cell vectors
- # a_line = parser.fIn.readline()
- # b_line = parser.fIn.readline()
- # c_line = parser.fIn.readline()
-
- # # Define the regex that extracts the components and apply it to the lines
- # regex_string = r" CELL\| Vector \w \[angstrom\]:\s+({0})\s+({0})\s+({0})".format(cm.regex_f)
- # regex_compiled = re.compile(regex_string)
- # a_result = regex_compiled.match(a_line)
- # b_result = regex_compiled.match(b_line)
- # c_result = regex_compiled.match(c_line)
-
- # # Convert the string results into a 3x3 numpy array
- # cell = np.zeros((3, 3))
- # cell[0, :] = [float(x) for x in a_result.groups()]
- # cell[1, :] = [float(x) for x in b_result.groups()]
- # cell[2, :] = [float(x) for x in c_result.groups()]
-
- # # Push the results to the correct section
- # parser.backend.addArrayValues("simulation_cell", cell, unit="angstrom")
-
- # return wrapper
-
- # def onClose_cp2k_section_filenames(self, backend, gIndex, section):
- # """
- # """
- # # If the input file is available, parse it
- # input_file = section["cp2k_input_filename"][0]
- # filepath = self.file_service.get_absolute_path_to_file(input_file)
- # if filepath is not None:
- # input_parser = CP2KInputParser(filepath, self.parser_context)
- # input_parser.parse()
- # else:
- # logger.warning("The input file of the calculation could not be found.")
-
- # def onClose_cp2k_section_md_coordinate_atom(self, backend, gIndex, section):
- # """Given the string with the coordinate components for one atom, make it
- # into a numpy array of coordinate components and store for later
- # concatenation.
- # """
- # force_string = section["cp2k_md_coordinate_atom_string"][0]
- # components = np.array([float(x) for x in force_string.split()])
- # backend.addArrayValues("cp2k_md_coordinate_atom_float", components)
-
- # def onClose_cp2k_section_md_coordinates(self, backend, gIndex, section):
- # """When all the coordinates for individual atoms have been gathered,
- # concatenate them into one big array and forward to the backend.
- # """
- # forces = section["cp2k_md_coordinate_atom_float"]
- # forces = np.array(forces)
- # backend.addArrayValues("cp2k_md_coordinates", forces)
-
- # def onClose_cp2k_section_md_force_atom(self, backend, gIndex, section):
- # """Given the string with the force components for one atom, make it
- # into a numpy array of force components and store for later
- # concatenation.
- # """
- # force_string = section["cp2k_md_force_atom_string"][0]
- # components = np.array([float(x) for x in force_string.split()])
- # backend.addArrayValues("cp2k_md_force_atom_float", components)
-
- # def onClose_cp2k_section_md_forces(self, backend, gIndex, section):
- # """When all the forces for individual atoms have been gathered,
- # concatenate them into one big array and forward to the backend.
- # """
- # forces = section["cp2k_md_force_atom_float"]
- # forces = np.array(forces)
- # backend.addArrayValues("cp2k_md_forces", forces, unit="forceAu")
-
-
- #===========================================================================
- # The functions that trigger when sections are closed
- # def onClose_section_method(self, backend, gIndex, section):
- # """When all the functional definitions have been gathered, matches them
- # with the nomad correspondents and combines into one single string which
- # is put into the backend.
- # """
- # # Transform the CP2K self-interaction correction string to the NOMAD
- # # correspondent, and push directly to the superBackend to avoid caching
- # sic_cp2k = section["self_interaction_correction_method"][0]
- # sic_map = {
- # "NO": "",
- # "AD SIC": "SIC_AD",
- # "Explicit Orbital SIC": "SIC_EXPLICIT_ORBITALS",
- # "SPZ/MAURI SIC": "SIC_MAURI_SPZ",
- # "US/MAURI SIC": "SIC_MAURI_US",
- # }
- # sic_nomad = sic_map.get(sic_cp2k)
- # if sic_nomad is not None:
- # backend.superBackend.addValue('self_interaction_correction_method', sic_nomad)
- # else:
- # logger.warning("Unknown self-interaction correction method used.")
+ def adHoc_stress_calculation(self):
+ """Used to skip over the stress tensor calculation details.
+ """
+ def wrapper(parser):
+ end_line = " **************************** NUMERICAL STRESS END *****************************\n"
+ finished = False
+ while not finished:
+ line = parser.fIn.readline()
+ if line == end_line:
+ finished = True
+ return wrapper
diff --git a/test/unittests/cp2k_2.6.2/energy_force/si_bulk8.inp b/test/unittests/cp2k_2.6.2/energy_force/si_bulk8.inp
index 281a58b..853689b 100644
--- a/test/unittests/cp2k_2.6.2/energy_force/si_bulk8.inp
+++ b/test/unittests/cp2k_2.6.2/energy_force/si_bulk8.inp
@@ -5,6 +5,7 @@
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
+ STRESS_TENSOR NUMERICAL
&SUBSYS
&KIND Si
ELEMENT Si
diff --git a/test/unittests/cp2k_2.6.2/energy_force/unittest.out b/test/unittests/cp2k_2.6.2/energy_force/unittest.out
index 9cbb501..a2a4bd5 100644
--- a/test/unittests/cp2k_2.6.2/energy_force/unittest.out
+++ b/test/unittests/cp2k_2.6.2/energy_force/unittest.out
@@ -9,10 +9,10 @@
DBCSR| Communication thread load 87
- **** **** ****** ** PROGRAM STARTED AT 2016-04-21 11:16:59.995
+ **** **** ****** ** PROGRAM STARTED AT 2016-05-09 15:28:27.187
***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
** **** ****** PROGRAM STARTED BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 9923
+ ***** ** ** ** ** PROGRAM PROCESS ID 11416
**** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
ab-base/parsers/cp2k/test/unittests/c
p2k_2.6.2/energy_force
@@ -46,12 +46,12 @@
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 8070380 8070380 8070380 8070380
- MEMORY| MemFree 2667660 2667660 2667660 2667660
- MEMORY| Buffers 889632 889632 889632 889632
- MEMORY| Cached 1940508 1940508 1940508 1940508
- MEMORY| Slab 513132 513132 513132 513132
- MEMORY| SReclaimable 470984 470984 470984 470984
- MEMORY| MemLikelyFree 5968784 5968784 5968784 5968784
+ MEMORY| MemFree 2370516 2370516 2370516 2370516
+ MEMORY| Buffers 949892 949892 949892 949892
+ MEMORY| Cached 2297496 2297496 2297496 2297496
+ MEMORY| Slab 500268 500268 500268 500268
+ MEMORY| SReclaimable 460476 460476 460476 460476
+ MEMORY| MemLikelyFree 6078380 6078380 6078380 6078380
*** Fundamental physical constants (SI units) ***
@@ -712,7 +712,7 @@
Coulomb (electron-electron) energy: 2.5271711411
Maximum deviation from MO S-orthonormality 0.1998E-14
Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 9 Broy./Diag. 0.40E+00 1.4 0.00000252 -31.2978835492 -3.81E-05
+ 9 Broy./Diag. 0.40E+00 1.6 0.00000252 -31.2978835492 -3.81E-05
Trace(PS): 32.0000000000
Electronic density on regular grids: -31.9999999889 0.0000000111
@@ -727,7 +727,7 @@
Coulomb (electron-electron) energy: 2.5271711399
Maximum deviation from MO S-orthonormality 0.1776E-14
Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 10 Broy./Diag. 0.40E+00 1.4 5.6405E-09 -31.2978852054 -1.66E-06
+ 10 Broy./Diag. 0.40E+00 1.5 5.6405E-09 -31.2978852054 -1.66E-06
*** SCF run converged in 10 steps ***
@@ -786,7 +786,7 @@
LOWDIN POPULATION ANALYSIS
- *** 11:17:16 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** 15:28:42 WARNING in population_analyses:lowdin_population_analysis :: ***
*** Overlap matrix exhibits linear dependencies. At least some ***
*** eigenvalues have been quenched. ***
@@ -1035,6 +1035,6687 @@
Sum of total 0.000000 0.000000 0.000000
+ **************************** NUMERICAL STRESS ********************************
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 5
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 6
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 7
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 8
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 5
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 6
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 7
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 8
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0678428193
+ Hartree energy: 42.4122281225
+ Exchange-correlation energy: -9.7140446807
+ Coulomb (electron-electron) energy: 2.5273194426
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 0.9 0.00191752 -31.2979131640 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679132734
+ Hartree energy: 42.4122024965
+ Exchange-correlation energy: -9.7140443906
+ Coulomb (electron-electron) energy: 2.5273211143
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.00000126 -31.2978680458 4.51E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679117790
+ Hartree energy: 42.4121608517
+ Exchange-correlation energy: -9.7140437937
+ Coulomb (electron-electron) energy: 2.5273235658
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.00000198 -31.2979105880 -4.25E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679094703
+ Hartree energy: 42.4121605493
+ Exchange-correlation energy: -9.7140437090
+ Coulomb (electron-electron) energy: 2.5273234144
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 4 Broy./Diag. 0.40E+00 1.4 0.00000003 -31.2979131145 -2.53E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+ Overlap energy of the core charge distribution: 0.00000000005310
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06790947031986
+ Hartree energy: 42.41216054931865
+ Exchange-correlation energy: -9.71404370904261
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52732341435437
+
+ Total energy: -31.29791311447919
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31470566542083
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:28:51 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si -0.000000
+ 3 Si -0.000000
+ 4 Si -0.000000
+ 5 Si 0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total 0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= -0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08729118 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000002 Y= -0.00000002 Z= -0.00000001 Total= 0.00000003
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24281696 -0.09107454 -0.09107453 -0.09105289
+ -0.09105289 -0.09105288 -0.09105288 0.09082051
+ 0.09082051 0.09082052 0.09082052 0.09084796
+ 0.09084797 0.20023179 0.20025569 0.20025569
+ Fermi Energy [eV] : 5.449235
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679095295
+ Hartree energy: 42.4121603134
+ Exchange-correlation energy: -9.7140435885
+ Coulomb (electron-electron) energy: 2.5273231800
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297913170675034
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 9
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5003E-02 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 10
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2316E-01 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 11
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 12
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6254 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 9
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 10
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 11
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 12
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0694603234
+ Hartree energy: 42.4110916345
+ Exchange-correlation energy: -9.7144699679
+ Coulomb (electron-electron) energy: 2.5270307183
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.5687E+00 0.2335E+01
+ 1 Broy./Diag. 0.40E+00 0.9 0.00575782 -31.2978574351 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692479740
+ Hartree energy: 42.4111687394
+ Exchange-correlation energy: -9.7144707737
+ Coulomb (electron-electron) energy: 2.5270255373
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.00000387 -31.2979934854 -1.36E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692525327
+ Hartree energy: 42.4112940068
+ Exchange-correlation energy: -9.7144724665
+ Coulomb (electron-electron) energy: 2.5270179309
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.00000605 -31.2978653521 1.28E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692595717
+ Hartree energy: 42.4112949213
+ Exchange-correlation energy: -9.7144727245
+ Coulomb (electron-electron) energy: 2.5270183936
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 4 Broy./Diag. 0.40E+00 1.5 0.00000011 -31.2978576566 7.70E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692593898
+ Hartree energy: 42.4112957180
+ Exchange-correlation energy: -9.7144730374
+ Coulomb (electron-electron) energy: 2.5270189811
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 5 Broy./Diag. 0.40E+00 1.4 0.00000015 -31.2978573547 3.02E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591505
+ Hartree energy: 42.4112957621
+ Exchange-correlation energy: -9.7144730395
+ Coulomb (electron-electron) energy: 2.5270189804
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 6 Broy./Diag. 0.40E+00 1.4 2.7246E-09 -31.2978575520 -1.97E-07
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+ Overlap energy of the core charge distribution: 0.00000000005329
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06925915049647
+ Hartree energy: 42.41129576210763
+ Exchange-correlation energy: -9.71447303950415
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52701898044508
+
+ Total energy: -31.29785755197496
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31580624929167
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:29:01 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si 0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si -0.000000
+ 6 Si -0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total 0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= -0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08220769 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24279774 -0.09102282 -0.09102282 -0.09102281
+ -0.09102281 -0.09100116 -0.09100115 0.09086047
+ 0.09086047 0.09088793 0.09088793 0.09088794
+ 0.09088794 0.20030844 0.20030845 0.20033235
+ Fermi Energy [eV] : 5.451320
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591536
+ Hartree energy: 42.4112958163
+ Exchange-correlation energy: -9.7144730405
+ Coulomb (electron-electron) energy: 2.5270189763
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297857495588428
+
+ E(xx + 0.0010) E(xx - 0.0010) f(numerical)
+ -31.29791317 -31.29785750 -0.02783754
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 13
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 14
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 15
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 16
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 13
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 14
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 15
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 16
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000028 -0.0000000028
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0682841417
+ Hartree energy: 42.4120332594
+ Exchange-correlation energy: -9.7142631875
+ Coulomb (electron-electron) energy: 2.5271542299
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5690E+00 0.2339E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00863992 -31.2978852115 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000028 -0.0000000028
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0686007445
+ Hartree energy: 42.4119180398
+ Exchange-correlation energy: -9.7142618695
+ Coulomb (electron-electron) energy: 2.5271617180
+ Maximum deviation from MO S-orthonormality 0.1334E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.7 0.00001211 -31.2976825102 2.03E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685940398
+ Hartree energy: 42.4117536083
+ Exchange-correlation energy: -9.7142594950
+ Coulomb (electron-electron) energy: 2.5271713608
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.9 0.00001698 -31.2978512720 -1.69E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685849431
+ Hartree energy: 42.4117326401
+ Exchange-correlation energy: -9.7142586468
+ Coulomb (electron-electron) energy: 2.5271714405
+ Maximum deviation from MO S-orthonormality 0.1911E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00000203 -31.2978804886 -2.92E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842991
+ Hartree energy: 42.4117286400
+ Exchange-correlation energy: -9.7142584213
+ Coulomb (electron-electron) energy: 2.5271713235
+ Maximum deviation from MO S-orthonormality 0.3553E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000020 -31.2978849073 -4.42E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842330
+ Hartree energy: 42.4117282022
+ Exchange-correlation energy: -9.7142583350
+ Coulomb (electron-electron) energy: 2.5271711833
+ Maximum deviation from MO S-orthonormality 0.2109E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000019 -31.2978853249 -4.18E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842792
+ Hartree energy: 42.4117281143
+ Exchange-correlation energy: -9.7142583181
+ Coulomb (electron-electron) energy: 2.5271711563
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.8 0.00000004 -31.2978853497 -2.48E-08
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858427923087
+ Hartree energy: 42.41172811425314
+ Exchange-correlation energy: -9.71425831814042
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115634808
+
+ Total energy: -31.29788534973142
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593331662
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:29:30 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si -0.000000
+ 6 Si 0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00254175 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102300 0.09083496
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087347 0.20027771 0.20028206 0.20028641
+ Fermi Energy [eV] : 5.450070
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842874
+ Hartree energy: 42.4117280978
+ Exchange-correlation energy: -9.7142583177
+ Coulomb (electron-electron) energy: 2.5271711573
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549447
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 17
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 18
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 19
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 20
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 17
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 18
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 19
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 20
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0688504962
+ Hartree energy: 42.4114575375
+ Exchange-correlation energy: -9.7142537162
+ Coulomb (electron-electron) energy: 2.5271855097
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.5686E+00 0.2334E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00768535 -31.2978851076 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685699579
+ Hartree energy: 42.4115596737
+ Exchange-correlation energy: -9.7142549986
+ Coulomb (electron-electron) energy: 2.5271791377
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00004628 -31.2980647922 -1.80E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685757895
+ Hartree energy: 42.4116912773
+ Exchange-correlation energy: -9.7142570416
+ Coulomb (electron-electron) energy: 2.5271717498
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00005862 -31.2979293998 1.35E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685829368
+ Hartree energy: 42.4117200481
+ Exchange-correlation energy: -9.7142579373
+ Coulomb (electron-electron) energy: 2.5271710773
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00001171 -31.2978943775 3.50E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685840780
+ Hartree energy: 42.4117268216
+ Exchange-correlation energy: -9.7142582005
+ Coulomb (electron-electron) energy: 2.5271710275
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000208 -31.2978867260 7.65E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685843005
+ Hartree energy: 42.4117277866
+ Exchange-correlation energy: -9.7142582886
+ Coulomb (electron-electron) energy: 2.5271711249
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.7 0.00000042 -31.2978856266 1.10E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842884
+ Hartree energy: 42.4117280901
+ Exchange-correlation energy: -9.7142583168
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.8 0.00000014 -31.2978853634 2.63E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842848
+ Hartree energy: 42.4117280951
+ Exchange-correlation energy: -9.7142583170
+ Coulomb (electron-electron) energy: 2.5271711563
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.8 1.6047E-09 -31.2978853622 1.19E-09
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428480039
+ Hartree energy: 42.41172809511872
+ Exchange-correlation energy: -9.71425831704689
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115629744
+
+ Total energy: -31.29788536220278
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593167417
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:30:03 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si -0.000000
+ 3 Si -0.000000
+ 4 Si -0.000000
+ 5 Si -0.000000
+ 6 Si 0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 -0.00254175 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102301 0.09083495
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087348 0.20027770 0.20028206 0.20028642
+ Fermi Energy [eV] : 5.450071
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842854
+ Hartree energy: 42.4117280994
+ Exchange-correlation energy: -9.7142583173
+ Coulomb (electron-electron) energy: 2.5271711562
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557032
+
+ E(xy + 0.0010) E(xy - 0.0010) f(numerical)
+ -31.29788536 -31.29788536 0.00000000
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 21
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 22
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 23
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 24
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 21
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 22
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 23
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 24
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000028 -0.0000000028
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0684181358
+ Hartree energy: 42.4118974453
+ Exchange-correlation energy: -9.7142610548
+ Coulomb (electron-electron) energy: 2.5271618442
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.5689E+00 0.2338E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00842587 -31.2978848987 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685933932
+ Hartree energy: 42.4118334984
+ Exchange-correlation energy: -9.7142603040
+ Coulomb (electron-electron) energy: 2.5271659536
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00007821 -31.2977728374 1.12E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685896838
+ Hartree energy: 42.4117519086
+ Exchange-correlation energy: -9.7142591112
+ Coulomb (electron-electron) energy: 2.5271707058
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00009813 -31.2978569438 -8.41E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685851831
+ Hartree energy: 42.4117337039
+ Exchange-correlation energy: -9.7142585667
+ Coulomb (electron-electron) energy: 2.5271711795
+ Maximum deviation from MO S-orthonormality 0.2140E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00001998 -31.2978791048 -2.22E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685844429
+ Hartree energy: 42.4117290431
+ Exchange-correlation energy: -9.7142583946
+ Coulomb (electron-electron) energy: 2.5271712330
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000398 -31.2978843337 -5.23E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842825
+ Hartree energy: 42.4117283727
+ Exchange-correlation energy: -9.7142583399
+ Coulomb (electron-electron) energy: 2.5271711788
+ Maximum deviation from MO S-orthonormality 0.1684E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000056 -31.2978851098 -7.76E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842855
+ Hartree energy: 42.4117281025
+ Exchange-correlation energy: -9.7142583176
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.9 0.00000025 -31.2978853546 -2.45E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842866
+ Hartree energy: 42.4117281002
+ Exchange-correlation energy: -9.7142583175
+ Coulomb (electron-electron) energy: 2.5271711565
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.8 2.4842E-09 -31.2978853557 -1.09E-09
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428664897
+ Hartree energy: 42.41172810020814
+ Exchange-correlation energy: -9.71425831750554
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115653625
+
+ Total energy: -31.29788535572343
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593236479
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:30:36 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si 0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si -0.000000
+ 6 Si -0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00254175 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102300 0.09083496
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087347 0.20027771 0.20028206 0.20028641
+ Fermi Energy [eV] : 5.450070
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842863
+ Hartree energy: 42.4117280987
+ Exchange-correlation energy: -9.7142583175
+ Coulomb (electron-electron) energy: 2.5271711567
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549454
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 25
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 26
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 27
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 28
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 25
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 26
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 27
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 28
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0686269357
+ Hartree energy: 42.4116849932
+ Exchange-correlation energy: -9.7142574184
+ Coulomb (electron-electron) energy: 2.5271730621
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00702103 -31.2978849146 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685821637
+ Hartree energy: 42.4117012467
+ Exchange-correlation energy: -9.7142576857
+ Coulomb (electron-electron) energy: 2.5271721931
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00006517 -31.2979137003 -2.88E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685830243
+ Hartree energy: 42.4117219898
+ Exchange-correlation energy: -9.7142580922
+ Coulomb (electron-electron) energy: 2.5271712247
+ Maximum deviation from MO S-orthonormality 0.4219E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00008165 -31.2978925032 2.12E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685840707
+ Hartree energy: 42.4117266413
+ Exchange-correlation energy: -9.7142582486
+ Coulomb (electron-electron) energy: 2.5271711417
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00001666 -31.2978869617 5.54E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842471
+ Hartree energy: 42.4117278504
+ Exchange-correlation energy: -9.7142582971
+ Coulomb (electron-electron) energy: 2.5271711364
+ Maximum deviation from MO S-orthonormality 0.2033E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000338 -31.2978856246 1.34E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842862
+ Hartree energy: 42.4117280245
+ Exchange-correlation energy: -9.7142583112
+ Coulomb (electron-electron) energy: 2.5271711503
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000044 -31.2978854256 1.99E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842859
+ Hartree energy: 42.4117280984
+ Exchange-correlation energy: -9.7142583173
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.8 0.00000021 -31.2978853580 6.75E-08
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842858
+ Hartree energy: 42.4117280989
+ Exchange-correlation energy: -9.7142583173
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.8 2.8863E-09 -31.2978853577 2.75E-10
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428578036
+ Hartree energy: 42.41172809888675
+ Exchange-correlation energy: -9.71425831733839
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115643094
+
+ Total energy: -31.29788535774629
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593203546
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:31:10 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si -0.000000
+ 3 Si -0.000000
+ 4 Si -0.000000
+ 5 Si 0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 -0.00254175 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102301 0.09083495
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087348 0.20027770 0.20028206 0.20028642
+ Fermi Energy [eV] : 5.450071
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842858
+ Hartree energy: 42.4117280990
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711565
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557050
+
+ E(xz + 0.0010) E(xz - 0.0010) f(numerical)
+ -31.29788536 -31.29788536 0.00000000
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 29
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 30
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 31
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 32
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 29
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 30
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 31
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 32
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685795355
+ Hartree energy: 42.4117332784
+ Exchange-correlation energy: -9.7142582454
+ Coulomb (electron-electron) energy: 2.5271705155
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 1.8 0.00842534 -31.2978848566 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685847157
+ Hartree energy: 42.4117313028
+ Exchange-correlation energy: -9.7142582801
+ Coulomb (electron-electron) energy: 2.5271707740
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00007820 -31.2978816866 3.17E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685845377
+ Hartree energy: 42.4117288202
+ Exchange-correlation energy: -9.7142583236
+ Coulomb (electron-electron) energy: 2.5271711036
+ Maximum deviation from MO S-orthonormality 0.2331E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00009782 -31.2978843908 -2.70E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685843254
+ Hartree energy: 42.4117282725
+ Exchange-correlation energy: -9.7142583213
+ Coulomb (electron-electron) energy: 2.5271711489
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.7 0.00002001 -31.2978851484 -7.58E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842929
+ Hartree energy: 42.4117281288
+ Exchange-correlation energy: -9.7142583194
+ Coulomb (electron-electron) energy: 2.5271711580
+ Maximum deviation from MO S-orthonormality 0.2426E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000414 -31.2978853228 -1.74E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842858
+ Hartree energy: 42.4117281085
+ Exchange-correlation energy: -9.7142583180
+ Coulomb (electron-electron) energy: 2.5271711569
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000050 -31.2978853488 -2.60E-08
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842859
+ Hartree energy: 42.4117280992
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.2554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.8 0.00000025 -31.2978853573 -8.45E-09
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842860
+ Hartree energy: 42.4117280991
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711565
+ Maximum deviation from MO S-orthonormality 0.2887E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.8 2.4404E-09 -31.2978853574 -7.64E-11
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428600437
+ Hartree energy: 42.41172809908340
+ Exchange-correlation energy: -9.71425831737490
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115646938
+
+ Total energy: -31.29788535736213
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593212529
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:31:43 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si -0.000000
+ 3 Si -0.000000
+ 4 Si -0.000000
+ 5 Si -0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00254175 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102300 0.09083496
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087347 0.20027771 0.20028206 0.20028641
+ Fermi Energy [eV] : 5.450070
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842860
+ Hartree energy: 42.4117280990
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711566
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549436
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 33
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 34
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 35
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 36
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 33
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 34
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 35
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 36
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685841200
+ Hartree energy: 42.4117285389
+ Exchange-correlation energy: -9.7142581240
+ Coulomb (electron-electron) energy: 2.5271706704
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00702110 -31.2978848901 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685845031
+ Hartree energy: 42.4117283509
+ Exchange-correlation energy: -9.7142581985
+ Coulomb (electron-electron) energy: 2.5271708592
+ Maximum deviation from MO S-orthonormality 0.2034E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00006517 -31.2978847696 1.21E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685844107
+ Hartree energy: 42.4117281435
+ Exchange-correlation energy: -9.7142582973
+ Coulomb (electron-electron) energy: 2.5271711081
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00008151 -31.2978851682 -3.99E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685843028
+ Hartree energy: 42.4117281086
+ Exchange-correlation energy: -9.7142583133
+ Coulomb (electron-electron) energy: 2.5271711468
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00001667 -31.2978853270 -1.59E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842886
+ Hartree energy: 42.4117281002
+ Exchange-correlation energy: -9.7142583171
+ Coulomb (electron-electron) energy: 2.5271711558
+ Maximum deviation from MO S-orthonormality 0.2887E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000346 -31.2978853533 -2.63E-08
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842857
+ Hartree energy: 42.4117280996
+ Exchange-correlation energy: -9.7142583172
+ Coulomb (electron-electron) energy: 2.5271711561
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000041 -31.2978853571 -3.76E-09
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842859
+ Hartree energy: 42.4117280992
+ Exchange-correlation energy: -9.7142583173
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.8 0.00000020 -31.2978853574 -2.78E-10
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842860
+ Hartree energy: 42.4117280991
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.8 2.6975E-09 -31.2978853574 -2.47E-11
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428595833
+ Hartree energy: 42.41172809910015
+ Exchange-correlation energy: -9.71425831735995
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115642806
+
+ Total energy: -31.29788535737649
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593210237
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:32:16 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si -0.000000
+ 3 Si -0.000000
+ 4 Si -0.000000
+ 5 Si 0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ -0.00254175 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102301 0.09083495
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087348 0.20027770 0.20028206 0.20028642
+ Fermi Energy [eV] : 5.450071
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842859
+ Hartree energy: 42.4117280990
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711565
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557035
+
+ E(yx + 0.0010) E(yx - 0.0010) f(numerical)
+ -31.29788536 -31.29788536 0.00000000
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 37
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 38
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 39
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 40
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 37
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 38
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 39
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 40
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0678430549
+ Hartree energy: 42.4122282897
+ Exchange-correlation energy: -9.7140446108
+ Coulomb (electron-electron) energy: 2.5273192769
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 0.8 0.00851957 -31.2979126913 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679133537
+ Hartree energy: 42.4122025855
+ Exchange-correlation energy: -9.7140443433
+ Coulomb (electron-electron) energy: 2.5273210013
+ Maximum deviation from MO S-orthonormality 0.2776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.00007900 -31.2978678292 4.49E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679118261
+ Hartree energy: 42.4121698611
+ Exchange-correlation energy: -9.7140439130
+ Coulomb (electron-electron) energy: 2.5273230134
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.00009896 -31.2979016509 -3.38E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679099763
+ Hartree energy: 42.4121625470
+ Exchange-correlation energy: -9.7140437036
+ Coulomb (electron-electron) energy: 2.5273232247
+ Maximum deviation from MO S-orthonormality 0.1861E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 4 Broy./Diag. 0.40E+00 1.4 0.00002019 -31.2979106053 -8.95E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096716
+ Hartree energy: 42.4121606445
+ Exchange-correlation energy: -9.7140436358
+ Coulomb (electron-electron) energy: 2.5273232519
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 5 Broy./Diag. 0.40E+00 1.4 0.00000411 -31.2979127449 -2.14E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096043
+ Hartree energy: 42.4121603717
+ Exchange-correlation energy: -9.7140436141
+ Coulomb (electron-electron) energy: 2.5273232309
+ Maximum deviation from MO S-orthonormality 0.1576E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 6 Broy./Diag. 0.40E+00 1.4 0.00000053 -31.2979130631 -3.18E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096053
+ Hartree energy: 42.4121602549
+ Exchange-correlation energy: -9.7140436046
+ Coulomb (electron-electron) energy: 2.5273232217
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 7 Broy./Diag. 0.40E+00 1.4 0.00000025 -31.2979131695 -1.06E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096056
+ Hartree energy: 42.4121602541
+ Exchange-correlation energy: -9.7140436046
+ Coulomb (electron-electron) energy: 2.5273232218
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 8 Broy./Diag. 0.40E+00 1.5 2.7698E-09 -31.2979131700 -4.88E-10
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+ Overlap energy of the core charge distribution: 0.00000000005310
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06790960562200
+ Hartree energy: 42.41216025408506
+ Exchange-correlation energy: -9.71404360462541
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52732322182547
+
+ Total energy: -31.29791316999345
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31470571648748
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:32:28 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si -0.000000
+ 6 Si 0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total 0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08729118 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000001
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24281697 -0.09107454 -0.09107453 -0.09105289
+ -0.09105289 -0.09105288 -0.09105288 0.09082051
+ 0.09082051 0.09082051 0.09082051 0.09084796
+ 0.09084796 0.20023178 0.20025568 0.20025569
+ Fermi Energy [eV] : 5.449234
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096055
+ Hartree energy: 42.4121602536
+ Exchange-correlation energy: -9.7140436046
+ Coulomb (electron-electron) energy: 2.5273232220
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297913170676377
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 41
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5003E-02 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 42
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2316E-01 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 43
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 44
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6254 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 41
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 42
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 43
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 44
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000059
+ Total charge density g-space grids: 0.0000000059
+
+
+ Core Hamiltonian energy: 18.0695283166
+ Hartree energy: 42.4110230791
+ Exchange-correlation energy: -9.7144690721
+ Coulomb (electron-electron) energy: 2.5270349680
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.5686E+00 0.2335E+01
+ 1 Broy./Diag. 0.40E+00 0.8 0.00767732 -31.2978571015 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692440976
+ Hartree energy: 42.4111260756
+ Exchange-correlation energy: -9.7144700891
+ Coulomb (electron-electron) energy: 2.5270279116
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.00006522 -31.2980393410 -1.82E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692502384
+ Hartree energy: 42.4112580418
+ Exchange-correlation energy: -9.7144718067
+ Coulomb (electron-electron) energy: 2.5270197508
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.00008217 -31.2979029515 1.36E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692577144
+ Hartree energy: 42.4112872248
+ Exchange-correlation energy: -9.7144726564
+ Coulomb (electron-electron) energy: 2.5270189382
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 4 Broy./Diag. 0.40E+00 1.4 0.00001661 -31.2978671423 3.58E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692589212
+ Hartree energy: 42.4112944076
+ Exchange-correlation energy: -9.7144729200
+ Coulomb (electron-electron) energy: 2.5270188514
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 5 Broy./Diag. 0.40E+00 1.4 0.00000313 -31.2978590163 8.13E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591694
+ Hartree energy: 42.4112954392
+ Exchange-correlation energy: -9.7144730090
+ Coulomb (electron-electron) energy: 2.5270189451
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 6 Broy./Diag. 0.40E+00 1.4 0.00000053 -31.2978578255 1.19E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591600
+ Hartree energy: 42.4112958048
+ Exchange-correlation energy: -9.7144730411
+ Coulomb (electron-electron) energy: 2.5270189790
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 7 Broy./Diag. 0.40E+00 1.4 0.00000020 -31.2978575013 3.24E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591568
+ Hartree energy: 42.4112958094
+ Exchange-correlation energy: -9.7144730412
+ Coulomb (electron-electron) energy: 2.5270189787
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 8 Broy./Diag. 0.40E+00 1.4 2.1805E-09 -31.2978575000 1.37E-09
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+ Overlap energy of the core charge distribution: 0.00000000005329
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06925915683703
+ Hartree energy: 42.41129580942494
+ Exchange-correlation energy: -9.71447304116603
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52701897867325
+
+ Total energy: -31.29785749997897
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31580625261596
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:32:40 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si 0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total 0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08220769 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24279774 -0.09102282 -0.09102282 -0.09102281
+ -0.09102281 -0.09100116 -0.09100115 0.09086047
+ 0.09086047 0.09088793 0.09088793 0.09088794
+ 0.09088794 0.20030844 0.20030845 0.20033235
+ Fermi Energy [eV] : 5.451320
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591575
+ Hartree energy: 42.4112958133
+ Exchange-correlation energy: -9.7144730412
+ Coulomb (electron-electron) energy: 2.5270189783
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297857495588428
+
+ E(yy + 0.0010) E(yy - 0.0010) f(numerical)
+ -31.29791317 -31.29785750 -0.02783754
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 45
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 46
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 47
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 48
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 45
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 46
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 47
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 48
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000028 -0.0000000028
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0681549226
+ Hartree energy: 42.4121646064
+ Exchange-correlation energy: -9.7142651122
+ Coulomb (electron-electron) energy: 2.5271465611
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5690E+00 0.2340E+01
+ 1 Broy./Diag. 0.40E+00 1.8 0.01233767 -31.2978850083 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000028 -0.0000000028
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0686079866
+ Hartree energy: 42.4119997810
+ Exchange-correlation energy: -9.7142632958
+ Coulomb (electron-electron) energy: 2.5271574271
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00003042 -31.2975949534 2.90E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685983295
+ Hartree energy: 42.4117794877
+ Exchange-correlation energy: -9.7142602038
+ Coulomb (electron-electron) energy: 2.5271705454
+ Maximum deviation from MO S-orthonormality 0.1631E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00003998 -31.2978218118 -2.27E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685860600
+ Hartree energy: 42.4117375553
+ Exchange-correlation energy: -9.7142588373
+ Coulomb (electron-electron) energy: 2.5271714016
+ Maximum deviation from MO S-orthonormality 0.2432E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00000700 -31.2978746471 -5.28E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685844620
+ Hartree energy: 42.4117293864
+ Exchange-correlation energy: -9.7142584827
+ Coulomb (electron-electron) energy: 2.5271713847
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000091 -31.2978840594 -9.41E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842296
+ Hartree energy: 42.4117283476
+ Exchange-correlation energy: -9.7142583484
+ Coulomb (electron-electron) energy: 2.5271711979
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000040 -31.2978851962 -1.14E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842780
+ Hartree energy: 42.4117281193
+ Exchange-correlation energy: -9.7142583184
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.1941E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.8 0.00000009 -31.2978853463 -1.50E-07
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858427795745
+ Hartree energy: 42.41172811925696
+ Exchange-correlation energy: -9.71425831844629
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115637259
+
+ Total energy: -31.29788534630689
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593376363
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:33:10 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si -0.000000
+ 6 Si 0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= -0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00254175 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102300 0.09083496
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087347 0.20027771 0.20028206 0.20028641
+ Fermi Energy [eV] : 5.450070
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842880
+ Hartree energy: 42.4117280974
+ Exchange-correlation energy: -9.7142583178
+ Coulomb (electron-electron) energy: 2.5271711576
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549465
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 49
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 50
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 51
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 52
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 49
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 50
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 51
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 52
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0689413616
+ Hartree energy: 42.4113653372
+ Exchange-correlation energy: -9.7142522764
+ Coulomb (electron-electron) energy: 2.5271906925
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.5686E+00 0.2333E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.01029080 -31.2978850027 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685649554
+ Hartree energy: 42.4115022876
+ Exchange-correlation energy: -9.7142539435
+ Coulomb (electron-electron) energy: 2.5271820288
+ Maximum deviation from MO S-orthonormality 0.2743E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00004873 -31.2981261256 -2.41E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685728254
+ Hartree energy: 42.4116797897
+ Exchange-correlation energy: -9.7142566345
+ Coulomb (electron-electron) energy: 2.5271719173
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00006209 -31.2979434444 1.83E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685825260
+ Hartree energy: 42.4117179394
+ Exchange-correlation energy: -9.7142578258
+ Coulomb (electron-electron) energy: 2.5271710320
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.7 0.00001220 -31.2978967855 4.67E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685840346
+ Hartree energy: 42.4117265376
+ Exchange-correlation energy: -9.7142581652
+ Coulomb (electron-electron) energy: 2.5271709797
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.7 0.00000203 -31.2978870181 9.77E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685843118
+ Hartree energy: 42.4117277425
+ Exchange-correlation energy: -9.7142582825
+ Coulomb (electron-electron) energy: 2.5271711164
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.7 0.00000049 -31.2978856533 1.36E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842903
+ Hartree energy: 42.4117280855
+ Exchange-correlation energy: -9.7142583166
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.3331E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.7 0.00000015 -31.2978853659 2.87E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842844
+ Hartree energy: 42.4117280931
+ Exchange-correlation energy: -9.7142583169
+ Coulomb (electron-electron) energy: 2.5271711562
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.8 1.8482E-09 -31.2978853645 1.37E-09
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428437271
+ Hartree energy: 42.41172809307820
+ Exchange-correlation energy: -9.71425831690215
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115622678
+
+ Total energy: -31.29788536452624
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593153154
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:33:43 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si -0.000000
+ 6 Si -0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 -0.00254175 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102301 0.09083495
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087348 0.20027770 0.20028206 0.20028642
+ Fermi Energy [eV] : 5.450071
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842852
+ Hartree energy: 42.4117280996
+ Exchange-correlation energy: -9.7142583173
+ Coulomb (electron-electron) energy: 2.5271711562
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557053
+
+ E(yz + 0.0010) E(yz - 0.0010) f(numerical)
+ -31.29788536 -31.29788536 0.00000000
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 53
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 54
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 55
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 56
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 53
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 54
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 55
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 56
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000028 -0.0000000028
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0684180860
+ Hartree energy: 42.4118974842
+ Exchange-correlation energy: -9.7142610438
+ Coulomb (electron-electron) energy: 2.5271618159
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5689E+00 0.2338E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00842584 -31.2978848987 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685934061
+ Hartree energy: 42.4118335218
+ Exchange-correlation energy: -9.7142602976
+ Coulomb (electron-electron) energy: 2.5271659371
+ Maximum deviation from MO S-orthonormality 0.3775E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00007821 -31.2977727948 1.12E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685896913
+ Hartree energy: 42.4117519124
+ Exchange-correlation energy: -9.7142591102
+ Coulomb (electron-electron) energy: 2.5271707033
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00009813 -31.2978569316 -8.41E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685851841
+ Hartree energy: 42.4117337043
+ Exchange-correlation energy: -9.7142585665
+ Coulomb (electron-electron) energy: 2.5271711791
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00001998 -31.2978791032 -2.22E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685844431
+ Hartree energy: 42.4117290432
+ Exchange-correlation energy: -9.7142583946
+ Coulomb (electron-electron) energy: 2.5271712330
+ Maximum deviation from MO S-orthonormality 0.1804E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000398 -31.2978843335 -5.23E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842825
+ Hartree energy: 42.4117283727
+ Exchange-correlation energy: -9.7142583399
+ Coulomb (electron-electron) energy: 2.5271711788
+ Maximum deviation from MO S-orthonormality 0.3331E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000056 -31.2978851099 -7.76E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842855
+ Hartree energy: 42.4117281025
+ Exchange-correlation energy: -9.7142583176
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.8 0.00000025 -31.2978853546 -2.45E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842867
+ Hartree energy: 42.4117281002
+ Exchange-correlation energy: -9.7142583175
+ Coulomb (electron-electron) energy: 2.5271711565
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.8 2.4855E-09 -31.2978853557 -1.09E-09
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428665182
+ Hartree energy: 42.41172810020532
+ Exchange-correlation energy: -9.71425831750335
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115653180
+
+ Total energy: -31.29788535572121
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593236587
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:34:16 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si -0.000000
+ 6 Si -0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00254175 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102300 0.09083496
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087347 0.20027771 0.20028206 0.20028641
+ Fermi Energy [eV] : 5.450070
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842863
+ Hartree energy: 42.4117280987
+ Exchange-correlation energy: -9.7142583175
+ Coulomb (electron-electron) energy: 2.5271711567
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549450
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 57
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 58
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 59
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 60
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 57
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 58
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 59
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 60
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0686269405
+ Hartree energy: 42.4116849893
+ Exchange-correlation energy: -9.7142574194
+ Coulomb (electron-electron) energy: 2.5271730648
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00702102 -31.2978849147 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685821625
+ Hartree energy: 42.4117012444
+ Exchange-correlation energy: -9.7142576863
+ Coulomb (electron-electron) energy: 2.5271721947
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00006517 -31.2979137045 -2.88E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685830236
+ Hartree energy: 42.4117219893
+ Exchange-correlation energy: -9.7142580923
+ Coulomb (electron-electron) energy: 2.5271712249
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00008165 -31.2978925046 2.12E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685840706
+ Hartree energy: 42.4117266411
+ Exchange-correlation energy: -9.7142582486
+ Coulomb (electron-electron) energy: 2.5271711418
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00001666 -31.2978869620 5.54E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842471
+ Hartree energy: 42.4117278504
+ Exchange-correlation energy: -9.7142582971
+ Coulomb (electron-electron) energy: 2.5271711364
+ Maximum deviation from MO S-orthonormality 0.2331E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000338 -31.2978856247 1.34E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842862
+ Hartree energy: 42.4117280244
+ Exchange-correlation energy: -9.7142583112
+ Coulomb (electron-electron) energy: 2.5271711503
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000044 -31.2978854256 1.99E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842859
+ Hartree energy: 42.4117280984
+ Exchange-correlation energy: -9.7142583173
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.7 0.00000021 -31.2978853580 6.76E-08
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842858
+ Hartree energy: 42.4117280989
+ Exchange-correlation energy: -9.7142583173
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.2449E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.7 2.8968E-09 -31.2978853577 2.76E-10
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428578018
+ Hartree energy: 42.41172809888455
+ Exchange-correlation energy: -9.71425831733843
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115643126
+
+ Total energy: -31.29788535774870
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593203536
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:34:49 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si -0.000000
+ 3 Si -0.000000
+ 4 Si -0.000000
+ 5 Si -0.000000
+ 6 Si 0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ -0.00254175 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102301 0.09083495
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087348 0.20027770 0.20028206 0.20028642
+ Fermi Energy [eV] : 5.450071
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842858
+ Hartree energy: 42.4117280990
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711565
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557032
+
+ E(zx + 0.0010) E(zx - 0.0010) f(numerical)
+ -31.29788536 -31.29788536 0.00000000
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 61
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 62
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 63
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 64
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 61
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 62
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 63
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 64
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685795351
+ Hartree energy: 42.4117332787
+ Exchange-correlation energy: -9.7142582453
+ Coulomb (electron-electron) energy: 2.5271705153
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00842535 -31.2978848566 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685847157
+ Hartree energy: 42.4117313030
+ Exchange-correlation energy: -9.7142582800
+ Coulomb (electron-electron) energy: 2.5271707739
+ Maximum deviation from MO S-orthonormality 0.2887E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.9 0.00007820 -31.2978816863 3.17E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685845378
+ Hartree energy: 42.4117288202
+ Exchange-correlation energy: -9.7142583236
+ Coulomb (electron-electron) energy: 2.5271711036
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00009782 -31.2978843907 -2.70E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685843254
+ Hartree energy: 42.4117282726
+ Exchange-correlation energy: -9.7142583213
+ Coulomb (electron-electron) energy: 2.5271711489
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.9 0.00002001 -31.2978851484 -7.58E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842929
+ Hartree energy: 42.4117281288
+ Exchange-correlation energy: -9.7142583194
+ Coulomb (electron-electron) energy: 2.5271711580
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000414 -31.2978853228 -1.74E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842858
+ Hartree energy: 42.4117281085
+ Exchange-correlation energy: -9.7142583180
+ Coulomb (electron-electron) energy: 2.5271711569
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.9 0.00000050 -31.2978853488 -2.60E-08
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842859
+ Hartree energy: 42.4117280992
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.8 0.00000025 -31.2978853573 -8.45E-09
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842860
+ Hartree energy: 42.4117280991
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711565
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.8 2.4429E-09 -31.2978853574 -7.64E-11
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428600433
+ Hartree energy: 42.41172809908346
+ Exchange-correlation energy: -9.71425831737488
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115646934
+
+ Total energy: -31.29788535736209
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593212526
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:35:22 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si -0.000000
+ 3 Si -0.000000
+ 4 Si -0.000000
+ 5 Si -0.000000
+ 6 Si 0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00254175 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102300 0.09083496
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087347 0.20027771 0.20028206 0.20028641
+ Fermi Energy [eV] : 5.450070
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842860
+ Hartree energy: 42.4117280990
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711566
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549461
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 65
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 66
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 67
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 68
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 65
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 66
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 67
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 68
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685841201
+ Hartree energy: 42.4117285388
+ Exchange-correlation energy: -9.7142581240
+ Coulomb (electron-electron) energy: 2.5271706705
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00702109 -31.2978848901 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685845031
+ Hartree energy: 42.4117283508
+ Exchange-correlation energy: -9.7142581985
+ Coulomb (electron-electron) energy: 2.5271708592
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.7 0.00006517 -31.2978847697 1.20E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685844106
+ Hartree energy: 42.4117281434
+ Exchange-correlation energy: -9.7142582973
+ Coulomb (electron-electron) energy: 2.5271711081
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.7 0.00008151 -31.2978851683 -3.99E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685843028
+ Hartree energy: 42.4117281086
+ Exchange-correlation energy: -9.7142583133
+ Coulomb (electron-electron) energy: 2.5271711468
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00001667 -31.2978853270 -1.59E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842886
+ Hartree energy: 42.4117281002
+ Exchange-correlation energy: -9.7142583171
+ Coulomb (electron-electron) energy: 2.5271711558
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.7 0.00000346 -31.2978853533 -2.63E-08
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842857
+ Hartree energy: 42.4117280996
+ Exchange-correlation energy: -9.7142583172
+ Coulomb (electron-electron) energy: 2.5271711561
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000041 -31.2978853571 -3.76E-09
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842859
+ Hartree energy: 42.4117280992
+ Exchange-correlation energy: -9.7142583173
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 4.0 0.00000020 -31.2978853574 -2.78E-10
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842860
+ Hartree energy: 42.4117280991
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.9 2.6636E-09 -31.2978853574 -2.46E-11
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428595842
+ Hartree energy: 42.41172809910005
+ Exchange-correlation energy: -9.71425831735997
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115642811
+
+ Total energy: -31.29788535737650
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593210243
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:35:55 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si -0.000000
+ 5 Si -0.000000
+ 6 Si 0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 -0.00254175 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102301 0.09083495
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087348 0.20027770 0.20028206 0.20028642
+ Fermi Energy [eV] : 5.450071
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842859
+ Hartree energy: 42.4117280990
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711565
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557035
+
+ E(zy + 0.0010) E(zy - 0.0010) f(numerical)
+ -31.29788536 -31.29788536 0.00000000
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 69
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 70
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 71
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 72
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 69
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 70
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 71
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 72
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0678430548
+ Hartree energy: 42.4122282898
+ Exchange-correlation energy: -9.7140446108
+ Coulomb (electron-electron) energy: 2.5273192768
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 0.9 0.00851957 -31.2979126913 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679133537
+ Hartree energy: 42.4122025856
+ Exchange-correlation energy: -9.7140443433
+ Coulomb (electron-electron) energy: 2.5273210013
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.00007900 -31.2978678291 4.49E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679118261
+ Hartree energy: 42.4121698607
+ Exchange-correlation energy: -9.7140439130
+ Coulomb (electron-electron) energy: 2.5273230134
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.00009896 -31.2979016512 -3.38E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679099763
+ Hartree energy: 42.4121625469
+ Exchange-correlation energy: -9.7140437036
+ Coulomb (electron-electron) energy: 2.5273232247
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 4 Broy./Diag. 0.40E+00 1.4 0.00002019 -31.2979106055 -8.95E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096715
+ Hartree energy: 42.4121606444
+ Exchange-correlation energy: -9.7140436358
+ Coulomb (electron-electron) energy: 2.5273232519
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 5 Broy./Diag. 0.40E+00 1.4 0.00000411 -31.2979127449 -2.14E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096043
+ Hartree energy: 42.4121603717
+ Exchange-correlation energy: -9.7140436141
+ Coulomb (electron-electron) energy: 2.5273232309
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 6 Broy./Diag. 0.40E+00 1.4 0.00000053 -31.2979130631 -3.18E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096053
+ Hartree energy: 42.4121602549
+ Exchange-correlation energy: -9.7140436046
+ Coulomb (electron-electron) energy: 2.5273232217
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 7 Broy./Diag. 0.40E+00 1.4 0.00000025 -31.2979131695 -1.06E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096056
+ Hartree energy: 42.4121602541
+ Exchange-correlation energy: -9.7140436046
+ Coulomb (electron-electron) energy: 2.5273232218
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 8 Broy./Diag. 0.40E+00 1.4 2.7558E-09 -31.2979131700 -4.88E-10
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+ Overlap energy of the core charge distribution: 0.00000000005310
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06790960562200
+ Hartree energy: 42.41216025408416
+ Exchange-correlation energy: -9.71404360462534
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52732322182539
+
+ Total energy: -31.29791316999428
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31470571648747
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:36:08 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si 0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total 0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08729118 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000001
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24281697 -0.09107454 -0.09107453 -0.09105289
+ -0.09105289 -0.09105288 -0.09105288 0.09082051
+ 0.09082051 0.09082051 0.09082051 0.09084796
+ 0.09084796 0.20023178 0.20025568 0.20025569
+ Fermi Energy [eV] : 5.449234
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096055
+ Hartree energy: 42.4121602536
+ Exchange-correlation energy: -9.7140436046
+ Coulomb (electron-electron) energy: 2.5273232220
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297913170676384
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 73
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5003E-02 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 74
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2316E-01 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 75
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 76
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6254 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 73
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 74
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 75
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 76
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000059
+ Total charge density g-space grids: 0.0000000059
+
+
+ Core Hamiltonian energy: 18.0695283166
+ Hartree energy: 42.4110230791
+ Exchange-correlation energy: -9.7144690721
+ Coulomb (electron-electron) energy: 2.5270349680
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5686E+00 0.2335E+01
+ 1 Broy./Diag. 0.40E+00 0.8 0.00767726 -31.2978571015 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692440976
+ Hartree energy: 42.4111260756
+ Exchange-correlation energy: -9.7144700891
+ Coulomb (electron-electron) energy: 2.5270279116
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.00006522 -31.2980393410 -1.82E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692502384
+ Hartree energy: 42.4112580417
+ Exchange-correlation energy: -9.7144718067
+ Coulomb (electron-electron) energy: 2.5270197508
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.00008217 -31.2979029516 1.36E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692577144
+ Hartree energy: 42.4112872247
+ Exchange-correlation energy: -9.7144726564
+ Coulomb (electron-electron) energy: 2.5270189382
+ Maximum deviation from MO S-orthonormality 0.1804E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 4 Broy./Diag. 0.40E+00 1.4 0.00001661 -31.2978671423 3.58E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692589212
+ Hartree energy: 42.4112944075
+ Exchange-correlation energy: -9.7144729200
+ Coulomb (electron-electron) energy: 2.5270188514
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 5 Broy./Diag. 0.40E+00 1.4 0.00000313 -31.2978590163 8.13E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591694
+ Hartree energy: 42.4112954392
+ Exchange-correlation energy: -9.7144730090
+ Coulomb (electron-electron) energy: 2.5270189451
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 6 Broy./Diag. 0.40E+00 1.4 0.00000053 -31.2978578255 1.19E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591600
+ Hartree energy: 42.4112958048
+ Exchange-correlation energy: -9.7144730411
+ Coulomb (electron-electron) energy: 2.5270189790
+ Maximum deviation from MO S-orthonormality 0.1839E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 7 Broy./Diag. 0.40E+00 1.4 0.00000020 -31.2978575013 3.24E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591568
+ Hartree energy: 42.4112958094
+ Exchange-correlation energy: -9.7144730412
+ Coulomb (electron-electron) energy: 2.5270189787
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 8 Broy./Diag. 0.40E+00 1.4 2.1742E-09 -31.2978575000 1.37E-09
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+ Overlap energy of the core charge distribution: 0.00000000005329
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06925915683703
+ Hartree energy: 42.41129580942435
+ Exchange-correlation energy: -9.71447304116598
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52701897867321
+
+ Total energy: -31.29785749997950
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31580625261593
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:36:20 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si -0.000000
+ 3 Si -0.000000
+ 4 Si -0.000000
+ 5 Si 0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total 0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08220769 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24279774 -0.09102282 -0.09102282 -0.09102281
+ -0.09102281 -0.09100116 -0.09100115 0.09086047
+ 0.09086047 0.09088793 0.09088793 0.09088794
+ 0.09088794 0.20030844 0.20030845 0.20033235
+ Fermi Energy [eV] : 5.451320
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591575
+ Hartree energy: 42.4112958133
+ Exchange-correlation energy: -9.7144730412
+ Coulomb (electron-electron) energy: 2.5270189783
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297857495588431
+
+ E(zz + 0.0010) E(zz - 0.0010) f(numerical)
+ -31.29791317 -31.29785750 -0.02783754
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 77
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 78
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 79
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 80
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 77
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 78
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 79
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 80
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ 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
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0681548793
+ Hartree energy: 42.4121646204
+ Exchange-correlation energy: -9.7142651080
+ Coulomb (electron-electron) energy: 2.5271465370
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5690E+00 0.2340E+01
+ 1 Broy./Diag. 0.40E+00 0.8 0.01233847 -31.2978850334 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0686079917
+ Hartree energy: 42.4119997823
+ Exchange-correlation energy: -9.7142632926
+ Coulomb (electron-electron) energy: 2.5271574041
+ Maximum deviation from MO S-orthonormality 0.3331E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.00003042 -31.2975949437 2.90E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0685983339
+ Hartree energy: 42.4117781693
+ Exchange-correlation energy: -9.7142601836
+ Coulomb (electron-electron) energy: 2.5271706018
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.00004021 -31.2978231055 -2.28E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0685859907
+ Hartree energy: 42.4117371585
+ Exchange-correlation energy: -9.7142588277
+ Coulomb (electron-electron) energy: 2.5271713984
+ Maximum deviation from MO S-orthonormality 0.2998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 1.4 0.00000685 -31.2978751036 -5.20E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0685844462
+ Hartree energy: 42.4117292942
+ Exchange-correlation energy: -9.7142584790
+ Coulomb (electron-electron) energy: 2.5271713668
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 1.4 0.00000086 -31.2978841636 -9.06E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0685842293
+ Hartree energy: 42.4117283111
+ Exchange-correlation energy: -9.7142583458
+ Coulomb (electron-electron) energy: 2.5271711775
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 1.4 0.00000041 -31.2978852305 -1.07E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0685842803
+ Hartree energy: 42.4117281001
+ Exchange-correlation energy: -9.7142583169
+ Coulomb (electron-electron) energy: 2.5271711366
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 1.4 0.00000009 -31.2978853615 -1.31E-07
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428031992
+ Hartree energy: 42.41172810014152
+ Exchange-correlation energy: -9.71425831690866
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717113659637
+
+ Total energy: -31.29788536152222
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525592094865
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:36:31 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si 0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total 0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= -0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000003 Y= -0.00000003 Z= -0.00000002 Total= 0.00000004
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09103786 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09103785 0.09085421
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09085422 0.20028206 0.20028206 0.20028207
+ Fermi Energy [eV] : 5.449952
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0685842906
+ Hartree energy: 42.4117280779
+ Exchange-correlation energy: -9.7142583163
+ Coulomb (electron-electron) energy: 2.5271711378
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885372811063
+
+
+ **************************** NUMERICAL STRESS END *****************************
+
+
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885372811063
@@ -1051,13 +7732,25 @@
8 1 Si -0.00000001 -0.00000001 -0.00000001
SUM OF ATOMIC FORCES -0.00000000 -0.00000000 -0.00000000 0.00000000
+ NUMERICAL STRESS TENSOR [GPa]
+
+ X Y Z
+ X 7.77641684 -0.00000106 -0.00000106
+ Y -0.00000106 7.77641703 -0.00000106
+ Z -0.00000106 -0.00000106 7.77641703
+
+ 1/3 Trace(stress tensor): 7.77641697E+00
+
+ Det(stress tensor) : 4.70260626E+02
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR ***
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ 7.77641485 7.77641797 7.77641809
+
+ 0.60042815 -0.79967815 0.00094549
+ 0.56554741 0.42379757 -0.70749682
+ 0.56536905 0.42533573 0.70671590
-------------------------------------------------------------------------------
- -
@@ -1065,15 +7758,15 @@
- -
-------------------------------------------------------------------------------
COUNTER CPU ACC ACC%
- number of processed stacks 29 0 0.0
+ number of processed stacks 552 0 0.0
matmuls inhomo. stacks 0 0 0.0
- matmuls total 1676 0 0.0
- flops 13 x 8 x 13 173056 0 0.0
- flops 13 x 32 x 13 2076672 0 0.0
- flops 13 x 13 x 16 2141568 0 0.0
- flops 13 x 16 x 13 5537792 0 0.0
- flops total 9929088 0 0.0
- marketing flops 11594752
+ matmuls total 33044 0 0.0
+ flops 13 x 8 x 13 3461120 0 0.0
+ flops 13 x 13 x 16 33681024 0 0.0
+ flops 13 x 32 x 13 41533440 0 0.0
+ flops 13 x 16 x 13 117331968 0 0.0
+ flops total 196007552 0 0.0
+ marketing flops 222203904
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
@@ -1092,15 +7785,15 @@
-------------------------------------------------------------------------------
ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
- MP_Group 5 0.000
- MP_Bcast 15 0.010 7. 0.01
- MP_Allreduce 256 0.000 52. 45.82
- MP_Sync 6308 0.000
- MP_Alltoall 462 0.000 11970. 11741.11
- MP_Wait 672 0.000
- MP_ISend 224 0.001 37354. 6126.00
- MP_IRecv 224 0.000 37354. 17942.46
- MP_Memory 604 0.000
+ MP_Group 81 0.000
+ MP_Bcast 158 0.001 4. 0.64
+ MP_Allreduce 3181 0.004 53. 44.09
+ MP_Sync 126084 0.008
+ MP_Alltoall 8659 0.008 11498. 11862.63
+ MP_Wait 12768 0.004
+ MP_ISend 4256 0.017 39939. 9800.83
+ MP_IRecv 4256 0.009 39939. 18018.53
+ MP_Memory 11332 0.007
-------------------------------------------------------------------------------
@@ -1146,6 +7839,12 @@
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.
@@ -1171,34 +7870,27 @@
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
- CP2K 1 1.0 0.048 0.048 17.498 17.498
- qs_forces 1 2.0 0.002 0.002 17.036 17.036
- qs_energies_scf 1 3.0 0.016 0.016 15.328 15.328
- scf_env_do_scf 1 4.0 0.000 0.000 13.772 13.772
- scf_env_do_scf_inner_loop 10 5.0 0.013 0.013 13.772 13.772
- rebuild_ks_matrix 11 6.7 0.000 0.000 9.067 9.067
- qs_ks_build_kohn_sham_matrix 11 7.7 0.003 0.003 9.067 9.067
- sum_up_and_integrate 11 8.7 0.003 0.003 8.708 8.708
- integrate_v_rspace 11 9.7 8.581 8.581 8.705 8.705
- qs_ks_update_qs_env 10 6.0 0.000 0.000 8.001 8.001
- qs_rho_update_rho 11 6.0 0.000 0.000 5.950 5.950
- calculate_rho_elec 11 7.0 5.713 5.713 5.950 5.950
- qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 1.067 1.067
- init_scf_run 1 4.0 0.001 0.001 0.740 0.740
- scf_env_initial_rho_setup 1 5.0 0.001 0.001 0.681 0.681
- build_core_hamiltonian_matrix_ 1 3.0 0.000 0.000 0.640 0.640
- fft_wrap_pw1pw2 132 9.6 0.001 0.001 0.605 0.605
- fft_wrap_pw1pw2_150 63 9.8 0.033 0.033 0.558 0.558
- fft3d_s 133 11.5 0.383 0.383 0.450 0.450
- scf_post_calculation_gpw 1 4.0 0.000 0.000 0.447 0.447
- quickstep_create_force_env 1 2.0 0.069 0.069 0.353 0.353
- qs_energies_init_hamiltonians 1 4.0 0.000 0.000 0.351 0.351
+ CP2K 1 1.0 0.005 0.005 484.119 484.119
+ qs_energies_scf 20 2.0 0.001 0.001 481.102 481.102
+ scf_env_do_scf 20 3.0 0.001 0.001 437.601 437.601
+ scf_env_do_scf_inner_loop 153 4.1 0.014 0.014 437.599 437.599
+ qs_rho_update_rho 173 5.2 0.001 0.001 250.692 250.692
+ calculate_rho_elec 173 6.2 246.940 246.940 250.691 250.691
+ rebuild_ks_matrix 173 5.8 0.000 0.000 212.322 212.322
+ qs_ks_build_kohn_sham_matrix 173 6.8 0.032 0.032 212.321 212.321
+ qs_ks_update_qs_env 172 4.8 0.002 0.002 211.245 211.245
+ sum_up_and_integrate 154 8.1 0.050 0.050 206.966 206.966
+ integrate_v_rspace 154 9.1 205.181 205.181 206.916 206.916
+ init_scf_run 20 3.0 0.002 0.002 29.407 29.407
+ scf_env_initial_rho_setup 20 4.0 0.000 0.000 29.391 29.391
+ wfi_extrapolate 20 5.0 0.002 0.002 28.197 28.197
+ qs_forces 1 2.0 0.000 0.000 17.093 17.093
-------------------------------------------------------------------------------
- **** **** ****** ** PROGRAM ENDED AT 2016-04-21 11:17:18.146
+ **** **** ****** ** PROGRAM ENDED AT 2016-05-09 15:36:31.456
***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
** **** ****** PROGRAM RAN BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 9923
+ ***** ** ** ** ** PROGRAM PROCESS ID 11416
**** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
ab-base/parsers/cp2k/test/unittests/c
p2k_2.6.2/energy_force
diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py
index e3289f6..81f8ec7 100644
--- a/test/unittests/cp2k_2.6.2/run_tests.py
+++ b/test/unittests/cp2k_2.6.2/run_tests.py
@@ -237,9 +237,9 @@ class TestEnergyForce(unittest.TestCase):
self.assertTrue(np.array_equal(result[0], expected_result))
def test_energy_total(self):
- energy_total = self.results["energy_total"]
+ result = self.results["energy_total"]
expected_result = convert_unit(np.array(-31.297885372811063), "hartree")
- self.assertTrue(np.array_equal(energy_total, expected_result))
+ self.assertTrue(np.array_equal(result, expected_result))
def test_electronic_kinetic_energy(self):
result = self.results["electronic_kinetic_energy"]
@@ -287,27 +287,27 @@ class TestEnergyForce(unittest.TestCase):
self.assertTrue(np.array_equal(atom_position[-1, :], expected_position))
def test_cp2k_filenames(self):
- input_filename = self.results["cp2k_input_filename"]
+ input_filename = self.results["x_cp2k_input_filename"]
expected_input = "si_bulk8.inp"
self.assertTrue(input_filename, expected_input)
- bs_filename = self.results["cp2k_basis_set_filename"]
+ bs_filename = self.results["x_cp2k_basis_set_filename"]
expected_bs = "../BASIS_SET"
self.assertEqual(bs_filename, expected_bs)
- geminal_filename = self.results["cp2k_geminal_filename"]
+ geminal_filename = self.results["x_cp2k_geminal_filename"]
expected_geminal = "BASIS_GEMINAL"
self.assertEqual(geminal_filename, expected_geminal)
- potential_filename = self.results["cp2k_potential_filename"]
+ potential_filename = self.results["x_cp2k_potential_filename"]
expected_potential = "../GTH_POTENTIALS"
self.assertEqual(potential_filename, expected_potential)
- mm_potential_filename = self.results["cp2k_mm_potential_filename"]
+ mm_potential_filename = self.results["x_cp2k_mm_potential_filename"]
expected_mm_potential = "MM_POTENTIAL"
self.assertEqual(mm_potential_filename, expected_mm_potential)
- coordinate_filename = self.results["cp2k_coordinate_filename"]
+ coordinate_filename = self.results["x_cp2k_coordinate_filename"]
expected_coordinate = "__STD_INPUT__"
self.assertEqual(coordinate_filename, expected_coordinate)
@@ -335,6 +335,18 @@ class TestEnergyForce(unittest.TestCase):
result = self.results["single_configuration_calculation_to_system_description_ref"]
self.assertEqual(result, 0)
+ def test_stress_tensor(self):
+ result = self.results["stress_tensor_value"]
+ expected_result = convert_unit(
+ np.array([
+ [7.77641684, -0.00000106, -0.00000106],
+ [-0.00000106, 7.77641703, -0.00000106],
+ [-0.00000106, -0.00000106, 7.77641703],
+ ]),
+ "GPa"
+ )
+ self.assertTrue(np.array_equal(result, expected_result))
+
#===============================================================================
if __name__ == '__main__':
pass
--
GitLab