From 32eec914422f0aeb7c27a006b53d72fe92f0b6d4 Mon Sep 17 00:00:00 2001
From: "Himanen, Lauri (himanel1)" <lauri.himanen@aalto.fi>
Date: Thu, 26 May 2016 12:53:15 +0300
Subject: [PATCH] Started building parser for geometry optimization.
---
.../cp2kparser/tools/xmlpreparser.py | 24 +-
.../versions/cp2k262/commonmatcher.py | 273 +-
.../versions/cp2k262/geooptparser.py | 124 +-
.../versions/cp2k262/inputparser.py | 16 +-
.../versions/cp2k262/singlepointparser.py | 260 +-
.../cp2kparser/versions/versionsetup.py | 4 +
.../si_bulk8.inp} | 0
.../si_bulk8.out} | 38 +-
test/examples/geo_opt/H2O-pos-1.xyz | 60 +
test/examples/geo_opt/geo_opt.inp | 80 +
test/examples/geo_opt/unittest.out | 30642 ++++++++++++++++
.../errors/unknown_input_keyword/si_bulk8.inp | 64 +
.../errors/unknown_input_keyword/unittest.out | 1204 +
.../errors/unknown_input_section/si_bulk8.inp | 65 +
.../errors/unknown_input_section/unittest.out | 1204 +
.../si_bulk8.inp | 63 +
.../unittest.out | 1204 +
test/unittests/cp2k_2.6.2/geo_opt/geo_opt.inp | 2 +-
.../input_preprocessing/include/global.inc | 5 +
.../input_preprocessing/include/main.inp | 45 +
.../input_preprocessing/include/unittest.out | 390 +
.../input_preprocessing/variable/main.inp | 50 +
.../input_preprocessing/variable/unittest.out | 374 +
.../variable_multifile/global.inc | 5 +
.../variable_multifile/main.inp | 45 +
.../variable_multifile/unittest.out | 393 +
.../PROJECT-nonbonded_nl_p0-1.out | 5 +
.../variable_multiple/main.inp | 52 +
.../variable_multiple/unittest.out | 3113 ++
.../variable_redifinition/main.inp | 49 +
.../variable_redifinition/unittest.out | 379 +
test/unittests/cp2k_2.6.2/run_tests.py | 20 +-
32 files changed, 39904 insertions(+), 348 deletions(-)
rename test/examples/{Si_bulk8/Si_bulk8.inp => energy_force/si_bulk8.inp} (100%)
rename test/examples/{Si_bulk8/Si_bulk8.out => energy_force/si_bulk8.out} (98%)
create mode 100644 test/examples/geo_opt/H2O-pos-1.xyz
create mode 100644 test/examples/geo_opt/geo_opt.inp
create mode 100644 test/examples/geo_opt/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/errors/unknown_input_keyword/si_bulk8.inp
create mode 100644 test/unittests/cp2k_2.6.2/errors/unknown_input_keyword/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/errors/unknown_input_section/si_bulk8.inp
create mode 100644 test/unittests/cp2k_2.6.2/errors/unknown_input_section/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/errors/unknown_input_section_parameter/si_bulk8.inp
create mode 100644 test/unittests/cp2k_2.6.2/errors/unknown_input_section_parameter/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/input_preprocessing/include/global.inc
create mode 100644 test/unittests/cp2k_2.6.2/input_preprocessing/include/main.inp
create mode 100644 test/unittests/cp2k_2.6.2/input_preprocessing/include/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/input_preprocessing/variable/main.inp
create mode 100644 test/unittests/cp2k_2.6.2/input_preprocessing/variable/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/input_preprocessing/variable_multifile/global.inc
create mode 100644 test/unittests/cp2k_2.6.2/input_preprocessing/variable_multifile/main.inp
create mode 100644 test/unittests/cp2k_2.6.2/input_preprocessing/variable_multifile/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/input_preprocessing/variable_multiple/PROJECT-nonbonded_nl_p0-1.out
create mode 100644 test/unittests/cp2k_2.6.2/input_preprocessing/variable_multiple/main.inp
create mode 100644 test/unittests/cp2k_2.6.2/input_preprocessing/variable_multiple/unittest.out
create mode 100644 test/unittests/cp2k_2.6.2/input_preprocessing/variable_redifinition/main.inp
create mode 100644 test/unittests/cp2k_2.6.2/input_preprocessing/variable_redifinition/unittest.out
diff --git a/parser/parser-cp2k/cp2kparser/tools/xmlpreparser.py b/parser/parser-cp2k/cp2kparser/tools/xmlpreparser.py
index 154c038..cb4e2c7 100644
--- a/parser/parser-cp2k/cp2kparser/tools/xmlpreparser.py
+++ b/parser/parser-cp2k/cp2kparser/tools/xmlpreparser.py
@@ -222,8 +222,8 @@ def generate_metainfo_recursively(obj, parent, container, name_stack):
def generate_input_object_metainfo_json(child, parent, name_stack):
path = ".".join(name_stack)
json_obj = {}
- json_obj["name"] = "x_cp2k_{}.{}".format(path, child.name)
- json_obj["superNames"] = ["x_cp2k_{}".format(path)]
+ json_obj["name"] = "cp2k_{}.{}".format(path, child.name)
+ json_obj["superNames"] = ["cp2k_{}".format(path)]
# Description
description = child.description
@@ -259,9 +259,9 @@ def generate_section_metainfo_json(child, parent, name_stack):
path = ".".join(name_stack[:-1])
json_obj = {}
- json_obj["name"] = "x_cp2k_{}".format(name)
+ json_obj["name"] = "cp2k_{}".format(name)
json_obj["kindStr"] = "type_section"
- json_obj["superNames"] = ["x_cp2k_{}".format(path)]
+ json_obj["superNames"] = ["cp2k_{}".format(path)]
description = child.description
if description is None or description.isspace():
@@ -275,13 +275,13 @@ def generate_section_metainfo_json(child, parent, name_stack):
if __name__ == "__main__":
# xml to pickle
- xml_file = open("../versions/cp2k262/input_data/cp2k_input.xml", 'r')
- object_tree = CP2KInput(generate_object_tree(xml_file))
- file_name = "../versions/cp2k262/input_data/cp2k_input_tree.pickle"
- fh = open(file_name, "wb")
- pickle.dump(object_tree, fh, protocol=2)
+ # xml_file = open("../versions/cp2k262/input_data/cp2k_input.xml", 'r')
+ # object_tree = CP2KInput(generate_object_tree(xml_file))
+ # file_name = "../versions/cp2k262/input_data/cp2k_input_tree.pickle"
+ # fh = open(file_name, "wb")
+ # pickle.dump(object_tree, fh, protocol=2)
# Metainfo generation
- # xml_file = open("../versions/cp2k262/input_data/cp2k_input.xml", 'r')
- # object_tree = CP2KInput(generate_object_tree(xml_file, for_metainfo=True))
- # generate_input_metainfos(object_tree)
+ xml_file = open("../versions/cp2k262/input_data/cp2k_input.xml", 'r')
+ object_tree = CP2KInput(generate_object_tree(xml_file, for_metainfo=True))
+ generate_input_metainfos(object_tree)
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
index 419fa69..c164233 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
@@ -4,6 +4,7 @@ import logging
from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.simple_parser import extractOnCloseTriggers
from nomadcore.caching_backend import CachingLevel
+from nomadcore.baseclasses import CacheMode
from inputparser import CP2KInputParser
logger = logging.getLogger("nomad")
@@ -20,10 +21,18 @@ class CommonMatcher(object):
# Repeating regex definitions
self.parser_context = parser_context
self.file_service = parser_context.file_service
+ self.cache_service = parser_context.cache_service
self.regex_f = "-?\d+\.\d+(?:E(?:\+|-)\d+)?" # Regex for a floating point value
self.regex_i = "-?\d+" # Regex for an integer
+ self.regex_word = "[^\s]+" # Regex for a single word. Can contain anything else but whitespace
+ self.section_method_index = None
+ self.section_system_index = None
+ self.forces = None
+ #=======================================================================
+ # Cache levels
self.caching_levels = {
+ 'x_cp2k_atoms': CachingLevel.ForwardAndCache,
'section_XC_functionals': CachingLevel.ForwardAndCache,
'self_interaction_correction_method': CachingLevel.Cache,
'x_cp2k_section_md_coordinates': CachingLevel.Cache,
@@ -37,8 +46,16 @@ class CommonMatcher(object):
'x_cp2k_md_force_atom_float': CachingLevel.Cache,
}
+ #=======================================================================
+ # Cached values
+ self.cache_service.add_cache_object("simulation_cell", CacheMode.SINGLE_IN_MULTI_OUT)
+ self.cache_service.add_cache_object("number_of_scf_iterations", CacheMode.MULTI_IN_MULTI_OUT, 0)
+ self.cache_service.add_cache_object("atom_positions", CacheMode.MULTI_IN_MULTI_OUT)
+ self.cache_service.add_cache_object("atom_labels", CacheMode.SINGLE_IN_MULTI_OUT)
+ self.cache_service.add_cache_object("number_of_atoms", CacheMode.SINGLE_IN_MULTI_OUT)
+
#===========================================================================
- # SimpleMatcher trees
+ # SimpleMatchers
# SimpleMatcher for the header that is common to all run types
def header(self):
@@ -71,11 +88,11 @@ class CommonMatcher(object):
]
),
SM( " CELL\|",
- adHoc=self.adHoc_cp2k_section_cell(),
+ adHoc=self.adHoc_x_cp2k_section_cell(),
otherMetaInfo=["simulation_cell"]
),
SM( " DFT\|",
- otherMetaInfo=["XC_functional", "self_interaction_correction_method"],
+ otherMetaInfo=["self_interaction_correction_method"],
forwardMatch=True,
subMatchers=[
SM( " DFT\| Multiplicity\s+(?P<spin_target_multiplicity>{})".format(self.regex_i)),
@@ -83,18 +100,103 @@ class CommonMatcher(object):
SM( " DFT\| Self-interaction correction \(SIC\)\s+(?P<self_interaction_correction_method>[^\n]+)"),
]
),
- SM( " TOTAL NUMBERS AND MAXIMUM NUMBERS",
+ SM( " Total number of",
+ forwardMatch=True,
sections=["x_cp2k_section_total_numbers"],
subMatchers=[
- SM( "\s+- Atoms:\s+(?P<number_of_atoms>\d+)"),
- SM( "\s+- Shell sets:\s+(?P<x_cp2k_shell_sets>\d+)")
+ SM( " Total number of - Atomic kinds:\s+(?P<x_cp2k_atomic_kinds>\d+)"),
+ SM( "\s+- Atoms:\s+(?P<x_cp2k_atoms>\d+)",
+ otherMetaInfo=["number_of_atoms"],
+ ),
+ SM( "\s+- Shell sets:\s+(?P<x_cp2k_shell_sets>\d+)"),
+ SM( "\s+- Shells:\s+(?P<x_cp2k_shells>\d+)"),
+ SM( "\s+- Primitive Cartesian functions:\s+(?P<x_cp2k_primitive_cartesian_functions>\d+)"),
+ SM( "\s+- Cartesian basis functions:\s+(?P<x_cp2k_cartesian_basis_functions>\d+)"),
+ SM( "\s+- Spherical basis functions:\s+(?P<x_cp2k_spherical_basis_functions>\d+)"),
+ ]
+ ),
+ SM( " Maximum angular momentum of",
+ forwardMatch=True,
+ sections=["x_cp2k_section_maximum_angular_momentum"],
+ subMatchers=[
+ SM( " Maximum angular momentum of- Orbital basis functions::\s+(?P<x_cp2k_orbital_basis_functions>\d+)"),
+ SM( "\s+- Local part of the GTH pseudopotential:\s+(?P<x_cp2k_local_part_of_gth_pseudopotential>\d+)"),
+ SM( "\s+- Non-local part of the GTH pseudopotential:\s+(?P<x_cp2k_non_local_part_of_gth_pseudopotential>\d+)"),
+ ]
+ )
+ ]
+ )
+
+ # SimpleMatcher for an SCF wavefunction optimization
+ def scf(self):
+ return SM( " SCF WAVEFUNCTION OPTIMIZATION",
+ subMatchers=[
+ SM( r" Trace\(PS\):",
+ sections=["section_scf_iteration"],
+ repeats=True,
+ subMatchers=[
+ SM( r" Exchange-correlation energy:\s+(?P<energy_XC_scf_iteration__hartree>{})".format(self.regex_f)),
+ SM( r"\s+\d+\s+\S+\s+{0}\s+{0}\s+{0}\s+(?P<energy_total_scf_iteration__hartree>{0})\s+(?P<energy_change_scf_iteration__hartree>{0})".format(self.regex_f)),
+ ]
+ ),
+ SM( r" \*\*\* SCF run converged in\s+(\d+) steps \*\*\*",
+ otherMetaInfo=["single_configuration_calculation_converged"],
+ adHoc=self.adHoc_single_point_converged()
+ ),
+ SM( r" \*\*\* SCF run NOT converged \*\*\*",
+ otherMetaInfo=["single_configuration_calculation_converged"],
+ adHoc=self.adHoc_single_point_not_converged()
+ ),
+ SM( r" Electronic kinetic energy:\s+(?P<electronic_kinetic_energy__hartree>{})".format(self.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.regex_f)),
+ SM( r" ATOMIC FORCES in \[a\.u\.\]"),
+ SM( r" # Atom Kind Element X Y Z",
+ adHoc=self.adHoc_atom_forces(),
+ otherMetaInfo=["atom_forces"],
+ ),
+ SM( r" (?:NUMERICAL )?STRESS TENSOR \[GPa\]",
+ sections=["section_stress_tensor"],
+ otherMetaInfo=["stress_tensor"],
+ subMatchers=[
+ SM( r"\s+X\s+Y\s+Z",
+ adHoc=self.adHoc_stress_tensor()
+ ),
+ SM( " 1/3 Trace\(stress tensor\):\s+(?P<x_cp2k_stress_tensor_one_third_of_trace__GPa>{})".format(self.regex_f)),
+ SM( " Det\(stress tensor\)\s+:\s+(?P<x_cp2k_stress_tensor_determinant__GPa3>{})".format(self.regex_f)),
+ SM( " EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR",
+ adHoc=self.adHoc_stress_tensor_eigenpairs()),
]
)
]
)
+ # SimpleMatcher for an SCF wavefunction optimization
+ def quickstep(self):
+ return SM(
+ " MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom",
+ forwardMatch=True,
+ subMatchers=[
+ SM( " MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom",
+ adHoc=self.adHoc_x_cp2k_section_quickstep_atom_information(),
+ otherMetaInfo=["atom_labels", "atom_positions"]
+ )
+ ]
+ )
+
#===========================================================================
- # Section close triggers
+ # onClose triggers
+ def onClose_section_scf_iteration(self, backend, gIndex, section):
+ """Keep track of how many SCF iteration are made."""
+ self.cache_service["number_of_scf_iterations"] += 1
+
+ def onClose_x_cp2k_section_total_numbers(self, backend, gIndex, section):
+ """Keep track of how many SCF iteration are made."""
+ number_of_atoms = section["x_cp2k_atoms"][0]
+ self.cache_service["number_of_atoms"] = number_of_atoms
+
def onClose_section_run(self, backend, gIndex, section):
"""Information that is pushed regardless at the end of parsing.
Contains also information that is totally agnostic on the calculation
@@ -107,6 +209,8 @@ class CommonMatcher(object):
with the nomad correspondents and combines into one single string which
is put into the backend.
"""
+ self.section_method_index = gIndex
+
# Transform the CP2K self-interaction correction string to the NOMAD
# correspondent, and push directly to the superBackend to avoid caching
try:
@@ -138,9 +242,33 @@ class CommonMatcher(object):
else:
logger.warning("The input file of the calculation could not be found.")
+ def onClose_section_system(self, backend, gIndex, section):
+ """Stores the index of the section method. Should always be 0, but
+ let's get it dynamically just in case there's something wrong.
+ """
+ self.section_system_index = gIndex
+ if self.forces is not None:
+ backend.addArrayValues("atom_forces", self.forces, unit="forceAu")
+ self.forces = None
+ self.cache_service.push_value("number_of_atoms")
+ self.cache_service.push_array_values("simulation_cell", unit="angstrom")
+ self.cache_service.push_array_values("configuration_periodic_dimensions")
+ self.cache_service.push_array_values("atom_positions", unit="angstrom")
+ self.cache_service.push_array_values("atom_labels")
+
+ def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
+ """
+ """
+ self.cache_service.push_value("number_of_scf_iterations")
+ self.cache_service["number_of_scf_iterations"] = 0
+
+ # Write the references to section_method and section_system
+ backend.addValue('single_configuration_to_calculation_method_ref', self.section_method_index)
+ backend.addValue('single_configuration_calculation_to_system_ref', self.section_system_index)
+
#===========================================================================
- # Ad hoc parsing
- def adHoc_cp2k_section_cell(self):
+ # adHoc functions
+ def adHoc_x_cp2k_section_cell(self):
"""Used to extract the cell information.
"""
def wrapper(parser):
@@ -162,10 +290,133 @@ class CommonMatcher(object):
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")
+ # Push the results to cache
+ self.cache_service["simulation_cell"] = cell
return wrapper
+ def adHoc_atom_forces(self):
+ """Used to extract the final atomic forces printed at the end of a
+ calculation.
+ """
+ def wrapper(parser):
+
+ end_str = " SUM OF ATOMIC FORCES"
+ end = False
+ force_array = []
+
+ # Loop through coordinates until the sum of forces is read
+ while not end:
+ line = parser.fIn.readline()
+ if line.startswith(end_str):
+ end = True
+ else:
+ forces = line.split()[-3:]
+ forces = [float(x) for x in forces]
+ force_array.append(forces)
+ force_array = np.array(force_array)
+
+ # If anything found, push the results to the correct section
+ if len(force_array) != 0:
+ self.forces = force_array
+
+ 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])
+ parser.backend.addArrayValues("stress_tensor", stress_array, unit="GPa")
+
+ return wrapper
+
+ 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
+
+ def adHoc_stress_tensor_eigenpairs(self):
+ """Parses the stress tensor eigenpairs.
+ """
+ def wrapper(parser):
+ parser.fIn.readline()
+ eigenvalues = np.array([float(x) for x in parser.fIn.readline().split()][::-1])
+ parser.fIn.readline()
+ row1 = [float(x) for x in parser.fIn.readline().split()]
+ row2 = [float(x) for x in parser.fIn.readline().split()]
+ row3 = [float(x) for x in parser.fIn.readline().split()]
+ eigenvectors = np.fliplr(np.array([row1, row2, row3]))
+ parser.backend.addArrayValues("x_cp2k_stress_tensor_eigenvalues", eigenvalues, unit="GPa")
+ parser.backend.addArrayValues("x_cp2k_stress_tensor_eigenvectors", eigenvectors)
+ return wrapper
+
+ def adHoc_single_point_converged(self):
+ """Called when the SCF cycle of a single point calculation has converged.
+ """
+ def wrapper(parser):
+ parser.backend.addValue("single_configuration_calculation_converged", True)
+ return wrapper
+
+ def adHoc_single_point_not_converged(self):
+ """Called when the SCF cycle of a single point calculation did not converge.
+ """
+ def wrapper(parser):
+ parser.backend.addValue("single_configuration_calculation_converged", False)
+ return wrapper
+
+ def adHoc_x_cp2k_section_quickstep_atom_information(self):
+ """Used to extract the initial atomic coordinates and names in the
+ Quickstep module.
+ """
+ def wrapper(parser):
+
+ # Define the regex that extracts the information
+ regex_string = r"\s+\d+\s+\d+\s+(\w+)\s+\d+\s+({0})\s+({0})\s+({0})".format(self.regex_f)
+ regex_compiled = re.compile(regex_string)
+
+ match = True
+ coordinates = []
+ labels = []
+
+ # Currently these three lines are not processed
+ parser.fIn.readline()
+ parser.fIn.readline()
+ parser.fIn.readline()
+
+ while match:
+ line = parser.fIn.readline()
+ result = regex_compiled.match(line)
+
+ if result:
+ match = True
+ label = result.groups()[0]
+ labels.append(label)
+ coordinate = [float(x) for x in result.groups()[1:]]
+ coordinates.append(coordinate)
+ else:
+ match = False
+ coordinates = np.array(coordinates)
+ labels = np.array(labels)
+
+ # If anything found, push the results to the correct section
+ if len(coordinates) != 0:
+ self.cache_service["atom_positions"] = coordinates
+ self.cache_service["atom_labels"] = labels
+
+ return wrapper
+
+ #===========================================================================
def getOnCloseTriggers(self):
"""
Returns:
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
index 9866be6..bb37082 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
@@ -1,6 +1,7 @@
from nomadcore.simple_parser import SimpleMatcher as SM
-from nomadcore.baseclasses import MainHierarchicalParser
+from nomadcore.baseclasses import MainHierarchicalParser, CacheMode
from commonmatcher import CommonMatcher
+from nomadcore.caching_backend import CachingLevel
import logging
logger = logging.getLogger("nomad")
@@ -14,42 +15,54 @@ class CP2KGeoOptParser(MainHierarchicalParser):
"""
"""
super(CP2KGeoOptParser, self).__init__(file_path, parser_context)
- self.cm = CommonMatcher(parser_context)
+ self.setup_common_matcher(CommonMatcher(parser_context))
- # Simple matcher for run type ENERGY_FORCE, ENERGY with QUICKSTEP
+ #=======================================================================
+ # Cached values
+ self.cache_service.add_cache_object("number_of_frames_in_sequence", CacheMode.MULTI_IN_MULTI_OUT, 0)
+ self.cache_service.add_cache_object("frame_sequence_potential_energy", CacheMode.MULTI_IN_MULTI_OUT, [])
+
+ #=======================================================================
+ # Cache levels
+ self.caching_level_for_metaname.update({
+ 'x_cp2k_optimization_energy': CachingLevel.ForwardAndCache,
+ })
+
+ #=======================================================================
+ # SimpleMatchers
self.geo_opt = SM(
- " MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom",
- forwardMatch=True,
+ " *** STARTING GEOMETRY OPTIMIZATION ***".replace("*", "\*"),
+ sections=["section_frame_sequence", "section_sampling_method"],
subMatchers=[
- SM( " MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom",
- adHoc=self.adHoc_cp2k_section_quickstep_atom_information(),
- otherMetaInfo=["atom_labels", "atom_positions"]
- ),
- SM( " SCF WAVEFUNCTION OPTIMIZATION",
+ SM( " REQUESTED STRUCTURE DATA",
+ name="geooptstep",
+ repeats=True,
+ sections=["section_single_configuration_calculation", "section_system"],
subMatchers=[
- SM( r" Trace\(PS\):",
- sections=["section_scf_iteration"],
- repeats=True,
+ SM( " -------- Informations at step =\s+{}\s+------------".format(self.cm.regex_i),
+ sections=["x_cp2k_section_geometry_optimization_information"],
subMatchers=[
- SM( r" Exchange-correlation energy:\s+(?P<energy_XC_scf_iteration__hartree>{})".format(self.cm.regex_f)),
- SM( r"\s+\d+\s+\S+\s+{0}\s+{0}\s+{0}\s+(?P<energy_total_scf_iteration__hartree>{0})\s+(?P<energy_change_scf_iteration__hartree>{0})".format(self.cm.regex_f)),
- ]
- ),
- SM( r" \*\*\* SCF run converged in\s+(\d+) steps \*\*\*",
- adHoc=self.adHoc_single_point_converged()
- ),
- SM( r" \*\*\* SCF run NOT converged \*\*\*",
- adHoc=self.adHoc_single_point_not_converged()
- ),
- SM( r" Electronic kinetic energy:\s+(?P<electronic_kinetic_energy__hartree>{})".format(self.cm.regex_f)),
- SM( r" ENERGY\| Total FORCE_EVAL \( \w+ \) energy \(a\.u\.\):\s+(?P<energy_total__hartree>{0})".format(self.cm.regex_f)),
- SM( r" ATOMIC FORCES in \[a\.u\.\]"),
- SM( r" # Atom Kind Element X Y Z",
- adHoc=self.adHoc_atom_forces()
+ SM( " Optimization Method =\s+(?P<x_cp2k_optimization_method>{})".format(self.cm.regex_word)),
+ SM( " Total Energy =\s+(?P<x_cp2k_optimization_energy__hartree>{})".format(self.cm.regex_f)),
+ SM( " Real energy change =\s+(?P<x_cp2k_optimization_energy_change__hartree>{})".format(self.cm.regex_f)),
+ SM( " Decrease in energy =\s+(?P<x_cp2k_optimization_energy_decrease>{})".format(self.cm.regex_word)),
+ SM( " Used time =\s+(?P<x_cp2k_optimization_used_time>{})".format(self.cm.regex_f)),
+ SM( " Max. step size =\s+(?P<x_cp2k_optimization_max_step_size__bohr>{})".format(self.cm.regex_f)),
+ SM( " Convergence in step size =\s+(?P<x_cp2k_optimization_step_size_convergence>{})".format(self.cm.regex_word)),
+ SM( " RMS step size =\s+(?P<x_cp2k_optimization_rms_step_size__bohr>{})".format(self.cm.regex_f)),
+ SM( " Convergence in RMS step =\s+(?P<x_cp2k_optimization_rms_step_size_convergence>{})".format(self.cm.regex_word)),
+ SM( " Max. gradient =\s+(?P<x_cp2k_optimization_max_gradient__bohr_1hartree>{})".format(self.cm.regex_f)),
+ SM( " Conv. for gradients =\s+(?P<x_cp2k_optimization_max_gradient_convergence>{})".format(self.cm.regex_word)),
+ SM( " RMS gradient =\s+(?P<x_cp2k_optimization_rms_gradient__bohr_1hartree>{})".format(self.cm.regex_f)),
+ SM( " Conv. in RMS gradients =\s+(?P<x_cp2k_optimization_rms_gradient_convergence>{})".format(self.cm.regex_word)),
+ ],
+ adHoc=self.adHoc_step()
),
]
- )
- ]
+ ),
+ SM( " *** GEOMETRY OPTIMIZATION COMPLETED ***".replace("*", "\*"),
+ adHoc=self.adHoc_geo_opt_converged())
+ ],
)
# Compose root matcher according to the run type. This way the
@@ -57,24 +70,49 @@ class CP2KGeoOptParser(MainHierarchicalParser):
# computational time.
self.root_matcher = SM("",
forwardMatch=True,
- sections=['section_run', "section_single_configuration_calculation", "section_system", "section_method"],
+ sections=["section_run"],
subMatchers=[
- self.cm.header(),
+ SM( "",
+ forwardMatch=True,
+ sections=["section_method"],
+ subMatchers=[
+ self.cm.header(),
+ self.cm.quickstep(),
+ ]
+ ),
self.geo_opt
]
)
- #=======================================================================
- # The cache settings
- self.caching_level_for_metaname = self.cm.caching_levels
-
- #=======================================================================
- # The additional onClose trigger functions
- self.onClose = self.cm.getOnCloseTriggers()
#===========================================================================
- # onClose triggers. These are specific to this main parser, common
- # triggers are imprted from commonmatchers module.
+ # onClose triggers
+ def onClose_section_frame_sequence(self, backend, gIndex, section):
+ self.cache_service.push_value("number_of_frames_in_sequence")
+ self.cache_service.push_array_values("frame_sequence_potential_energy")
+
+ def onClose_x_cp2k_section_geometry_optimization_information(self, backend, gIndex, section):
+ energy = section["x_cp2k_optimization_energy"][0]
+ self.cache_service["frame_sequence_potential_energy"].append(energy)
#===========================================================================
- # adHoc functions. Primarily these
- # functions are used for data that is formatted as a table or a list.
+ # adHoc functions
+ def adHoc_geo_opt_converged(self):
+ """Called when the geometry optimization converged.
+ """
+ def wrapper(parser):
+ parser.backend.addValue("geometry_optimization_converged", True)
+ return wrapper
+
+ def adHoc_geo_opt_not_converged(self):
+ """Called when the geometry optimization did not converge.
+ """
+ def wrapper(parser):
+ parser.backend.addValue("geometry_optimization_converged", False)
+ return wrapper
+
+ def adHoc_step(self):
+ """Called when the geometry optimization did not converge.
+ """
+ def wrapper(parser):
+ self.cache_service["number_of_frames_in_sequence"] += 1
+ return wrapper
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
index b392081..f19e113 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
@@ -3,7 +3,7 @@ import re
import logging
import cPickle as pickle
import numpy as np
-from nomadcore.baseclasses import BasicParser
+from nomadcore.baseclasses import BasicParser, CacheMode
from cp2kparser.generic.inputparsing import *
logger = logging.getLogger("nomad")
@@ -41,6 +41,9 @@ class CP2KInputParser(BasicParser):
self.input_lines = None
self.force_file_name = None
+ # Declare the cached values here
+ self.cache_service.add_cache_object("configuration_periodic_dimensions", CacheMode.SINGLE_IN_MULTI_OUT)
+
def parse(self):
#=======================================================================
@@ -134,7 +137,7 @@ class CP2KInputParser(BasicParser):
if periodicity is not None:
periodicity = periodicity.upper()
periodicity_list = ("X" in periodicity, "Y" in periodicity, "Z" in periodicity)
- self.backend.addArrayValues("configuration_periodic_dimensions", np.asarray(periodicity_list))
+ self.cache_service["configuration_periodic_dimensions"] = np.asarray(periodicity_list)
else:
logger.warning("Could not determine cell periodicity from FORCE_EVAL/SUBSYS/CELL/PERIODIC")
@@ -143,7 +146,7 @@ class CP2KInputParser(BasicParser):
# force_file = self.input_tree.get_keyword("FORCE_EVAL/PRINT/FORCES/FILENAME")
force_file = self.force_file_name
if force_file is not None and force_file != "__STD_OUT__":
- force_file_path = self.normalize_cp2k_path(force_file, "xyz")
+ force_file_path = self.normalize_x_cp2k_path(force_file, "xyz")
self.file_service.set_file_id(force_file_path, "force_file_single_point")
#=======================================================================
@@ -160,7 +163,7 @@ class CP2KInputParser(BasicParser):
if stress_tensor_method is not None:
self.backend.addValue("stress_tensor_method", stress_tensor_method)
- def normalize_cp2k_path(self, path, extension, name=""):
+ def normalize_x_cp2k_path(self, path, extension, name=""):
"""The paths in CP2K input can be given in many ways. This function
tries to normalize these forms into a valid path.
"""
@@ -179,7 +182,7 @@ class CP2KInputParser(BasicParser):
"""Parses a CP2K input file into an object tree.
Return an object tree represenation of the input augmented with the
- default values and lone keyword values from the cp2k_input.xml file
+ default values and lone keyword values from the x_cp2k_input.xml file
which is version specific. Keyword aliases are also mapped to the same
data.
@@ -315,7 +318,7 @@ class CP2KInputParser(BasicParser):
def setup_version(self, version_number):
""" The pickle file which contains preparsed data from the
- cp2k_input.xml is version specific. By calling this function before
+ x_cp2k_input.xml is version specific. By calling this function before
parsing the correct file can be found.
"""
pickle_path = os.path.dirname(__file__) + "/input_data/cp2k_input_tree.pickle".format(version_number)
@@ -345,7 +348,6 @@ class CP2KInputParser(BasicParser):
filepath = os.path.abspath(filepath)
if not os.path.isfile(filepath):
logger.warning("Could not find the include file '{}' stated in the CP2K input file. Continuing without it.".format(filepath))
- print filepath
continue
# Get the content from include file
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
index 3fb7a3a..20ecb95 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
@@ -1,9 +1,7 @@
-import re
from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.baseclasses import MainHierarchicalParser
from singlepointforceparser import CP2KSinglePointForceParser
from commonmatcher import CommonMatcher
-import numpy as np
import logging
logger = logging.getLogger("nomad")
@@ -18,105 +16,23 @@ class CP2KSinglePointParser(MainHierarchicalParser):
"""
"""
super(CP2KSinglePointParser, self).__init__(file_path, parser_context)
- self.scf_iterations = 0
- self.cm = CommonMatcher(parser_context)
- self.section_method_index = None
- self.section_system_index = None
+ self.setup_common_matcher(CommonMatcher(parser_context))
- # Simple matcher for run type ENERGY_FORCE, ENERGY with QUICKSTEP
- self.energy_force = SM(
- " MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom",
- forwardMatch=True,
- subMatchers=[
- SM( " MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom",
- adHoc=self.adHoc_cp2k_section_quickstep_atom_information(),
- otherMetaInfo=["atom_labels", "atom_positions"]
- ),
- SM( " SCF WAVEFUNCTION OPTIMIZATION",
- subMatchers=[
- SM( r" Trace\(PS\):",
- sections=["section_scf_iteration"],
- repeats=True,
- subMatchers=[
- SM( r" Exchange-correlation energy:\s+(?P<energy_XC_scf_iteration__hartree>{})".format(self.cm.regex_f)),
- SM( r"\s+\d+\s+\S+\s+{0}\s+{0}\s+{0}\s+(?P<energy_total_scf_iteration__hartree>{0})\s+(?P<energy_change_scf_iteration__hartree>{0})".format(self.cm.regex_f)),
- ]
- ),
- SM( r" \*\*\* SCF run converged in\s+(\d+) steps \*\*\*",
- otherMetaInfo=["single_configuration_calculation_converged"],
- adHoc=self.adHoc_single_point_converged()
- ),
- SM( r" \*\*\* SCF run NOT converged \*\*\*",
- otherMetaInfo=["single_configuration_calculation_converged"],
- adHoc=self.adHoc_single_point_not_converged()
- ),
- SM( r" Electronic kinetic energy:\s+(?P<electronic_kinetic_energy__hartree>{})".format(self.cm.regex_f)),
- SM( r" **************************** 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(),
- otherMetaInfo=["atom_forces"],
- ),
- SM( r" (?:NUMERICAL )?STRESS TENSOR \[GPa\]",
- sections=["section_stress_tensor"],
- otherMetaInfo=["stress_tensor"],
- subMatchers=[
- SM( r"\s+X\s+Y\s+Z",
- adHoc=self.adHoc_stress_tensor()
- ),
- SM( " 1/3 Trace\(stress tensor\):\s+(?P<x_cp2k_stress_tensor_one_third_of_trace__GPa>{})".format(self.cm.regex_f)),
- SM( " Det\(stress tensor\)\s+:\s+(?P<x_cp2k_stress_tensor_determinant__GPa3>{})".format(self.cm.regex_f)),
- SM( " EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR",
- adHoc=self.adHoc_stress_tensor_eigenpairs()),
- ]
- )
- ]
- )
- ]
- )
-
- # Compose root matcher according to the run type. This way the
- # unnecessary regex parsers will not be compiled and searched. Saves
- # computational time.
+ #=======================================================================
+ # SimpleMatchers
self.root_matcher = SM("",
forwardMatch=True,
sections=['section_run', "section_single_configuration_calculation", "section_system", "section_method"],
otherMetaInfo=["atom_forces"],
subMatchers=[
self.cm.header(),
- self.energy_force
+ self.cm.quickstep(),
+ self.cm.scf()
]
)
- #=======================================================================
- # The cache settings
- self.caching_level_for_metaname = self.cm.caching_levels
-
- #=======================================================================
- # The additional onClose trigger functions
- self.onClose = self.cm.getOnCloseTriggers()
#===========================================================================
- # onClose triggers. These are specific to this main parser, common
- # triggers are imprted from commonmatchers module.
- def onClose_section_scf_iteration(self, backend, gIndex, section):
- """Keep track of how many SCF iteration are made."""
- self.scf_iterations += 1
-
- def onClose_section_system(self, backend, gIndex, section):
- """Stores the index of the section method. Should always be 0, but
- let's get it dynamically just in case there's something wrong.
- """
- self.section_system_index = gIndex
-
- def onClose_section_method(self, backend, gIndex, section):
- """Stores the index of the section method. Should always be 0, but
- let's get it dynamically just in case there's something wrong.
- """
- self.section_method_index = gIndex
-
+ # onClose triggers
def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
"""
"""
@@ -131,167 +47,5 @@ class CP2KSinglePointParser(MainHierarchicalParser):
else:
logger.warning("The file containing the forces printed by ENERGY_FORCE calculation could not be found.")
- # Output the number of SCF iterations made
- backend.addValue("number_of_scf_iterations", self.scf_iterations)
-
- # Write the references to section_method and section_system
- backend.addValue('single_configuration_to_calculation_method_ref', self.section_method_index)
- backend.addValue('single_configuration_calculation_to_system_ref', self.section_system_index)
-
#===========================================================================
- # adHoc functions. Primarily these
- # functions are used for data that is formatted as a table or a list.
- def adHoc_section_XC_functionals(self):
- """Used to extract the functional information.
- """
- def wrapper(parser):
-
- # Define the regex that extracts the information
- regex_string = " FUNCTIONAL\| ([\w\d\W\s]+):"
- regex_compiled = re.compile(regex_string)
-
- # Parse out the functional name
- functional_name = None
- line = parser.fIn.readline()
- result = regex_compiled.match(line)
-
- if result:
- functional_name = result.groups()[0]
-
- # Define a mapping for the functionals
- functional_map = {
- "LYP": "GGA_C_LYP",
- "BECKE88": "GGA_X_B88",
- "PADE": "LDA_XC_TETER93",
- "LDA": "LDA_XC_TETER93",
- "BLYP": "HYB_GGA_XC_B3LYP",
- }
-
- # If match found, add the functional definition to the backend
- nomad_name = functional_map.get(functional_name)
- if nomad_name is not None:
- parser.backend.addValue('XC_functional_name', nomad_name)
-
- return wrapper
-
- def adHoc_cp2k_section_quickstep_atom_information(self):
- """Used to extract the initial atomic coordinates and names in the
- Quickstep module.
- """
- def wrapper(parser):
-
- # Define the regex that extracts the information
- regex_string = r"\s+\d+\s+\d+\s+(\w+)\s+\d+\s+({0})\s+({0})\s+({0})".format(self.cm.regex_f)
- regex_compiled = re.compile(regex_string)
-
- match = True
- coordinates = []
- labels = []
-
- # Currently these three lines are not processed
- parser.fIn.readline()
- parser.fIn.readline()
- parser.fIn.readline()
-
- while match:
- line = parser.fIn.readline()
- result = regex_compiled.match(line)
-
- if result:
- match = True
- label = result.groups()[0]
- labels.append(label)
- coordinate = [float(x) for x in result.groups()[1:]]
- coordinates.append(coordinate)
- else:
- match = False
- coordinates = np.array(coordinates)
- labels = np.array(labels)
-
- # If anything found, push the results to the correct section
- if len(coordinates) != 0:
- parser.backend.addArrayValues("atom_positions", coordinates, unit="angstrom")
- parser.backend.addArrayValues("atom_labels", labels)
-
- return wrapper
-
- def adHoc_atom_forces(self):
- """Used to extract the final atomic forces printed at the end of a
- calculation.
- """
- def wrapper(parser):
-
- end_str = " SUM OF ATOMIC FORCES"
- end = False
- force_array = []
-
- # Loop through coordinates until the sum of forces is read
- while not end:
- line = parser.fIn.readline()
- if line.startswith(end_str):
- end = True
- else:
- forces = line.split()[-3:]
- forces = [float(x) for x in forces]
- force_array.append(forces)
- force_array = np.array(force_array)
-
- # If anything found, push the results to the correct section
- if len(force_array) != 0:
- parser.backend.addArrayValues("atom_forces", force_array, unit="forceAu")
-
- 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])
- parser.backend.addArrayValues("stress_tensor", stress_array, unit="GPa")
-
- return wrapper
-
- def adHoc_stress_tensor_eigenpairs(self):
- """Parses the stress tensor eigenpairs.
- """
- def wrapper(parser):
- parser.fIn.readline()
- eigenvalues = np.array([float(x) for x in parser.fIn.readline().split()][::-1])
- parser.fIn.readline()
- row1 = [float(x) for x in parser.fIn.readline().split()]
- row2 = [float(x) for x in parser.fIn.readline().split()]
- row3 = [float(x) for x in parser.fIn.readline().split()]
- eigenvectors = np.fliplr(np.array([row1, row2, row3]))
- parser.backend.addArrayValues("x_cp2k_stress_tensor_eigenvalues", eigenvalues, unit="GPa")
- parser.backend.addArrayValues("x_cp2k_stress_tensor_eigenvectors", eigenvectors)
- return wrapper
-
- def adHoc_single_point_converged(self):
- """Called when the SCF cycle of a single point calculation has converged.
- """
- def wrapper(parser):
- parser.backend.addValue("single_configuration_calculation_converged", True)
- return wrapper
-
- def adHoc_single_point_not_converged(self):
- """Called when the SCF cycle of a single point calculation did not converge.
- """
- def wrapper(parser):
- parser.backend.addValue("single_configuration_calculation_converged", False)
- return wrapper
-
- 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
+ # adHoc functions
diff --git a/parser/parser-cp2k/cp2kparser/versions/versionsetup.py b/parser/parser-cp2k/cp2kparser/versions/versionsetup.py
index 03028a7..8c86343 100644
--- a/parser/parser-cp2k/cp2kparser/versions/versionsetup.py
+++ b/parser/parser-cp2k/cp2kparser/versions/versionsetup.py
@@ -25,6 +25,10 @@ def get_main_parser(version_id, run_type):
parser_map = {
"ENERGY": "SinglePointParser",
"ENERGY_FORCE": "SinglePointParser",
+ "WAVEFUNCTION_OPTIMIZATION": "SinglePointParser",
+ "WFN_OPT": "SinglePointParser",
+ "GEO_OPT": "GeoOptParser",
+ "GEOMETRY_OPTIMIZATION": "GeoOptParser",
}
try:
parser = parser_map[run_type]
diff --git a/test/examples/Si_bulk8/Si_bulk8.inp b/test/examples/energy_force/si_bulk8.inp
similarity index 100%
rename from test/examples/Si_bulk8/Si_bulk8.inp
rename to test/examples/energy_force/si_bulk8.inp
diff --git a/test/examples/Si_bulk8/Si_bulk8.out b/test/examples/energy_force/si_bulk8.out
similarity index 98%
rename from test/examples/Si_bulk8/Si_bulk8.out
rename to test/examples/energy_force/si_bulk8.out
index 290ac87..b971812 100644
--- a/test/examples/Si_bulk8/Si_bulk8.out
+++ b/test/examples/energy_force/si_bulk8.out
@@ -23,7 +23,7 @@
CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
CP2K| Program compiled on lauri-Lenovo-Z50-70
CP2K| Program compiled for Linux-x86-64-gfortran_basic
- CP2K| Input file name Si_bulk8.inp
+ CP2K| Input file name si_bulk8.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ../BASIS_SET
@@ -96,7 +96,7 @@
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
-
+
CELL_TOP| Volume [angstrom^3]: 160.165
CELL_TOP| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
@@ -172,7 +172,7 @@
QS| 4) grid level 5.6
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
- QS| Consistent realspace mapping and integration
+ QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
@@ -669,57 +669,57 @@
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
-
+
CP2K version 2.6.2, the CP2K developers group (2015).
CP2K is freely available from http://www.cp2k.org/ .
- Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
- PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
http://dx.doi.org/10.1016/j.parco.2014.03.012
- Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
- WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
http://dx.doi.org/10.1002/wcms.1159
- Krack, M.
- THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
http://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
- Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
http://dx.doi.org/10.1016/j.cpc.2004.12.014
- Frigo, M; Johnson, SG.
- PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
http://dx.doi.org/10.1109/JPROC.2004.840301
- Hartwigsen, C; Goedecker, S; Hutter, J.
- PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
http://dx.doi.org/10.1103/PhysRevB.58.3641
- Lippert, G; Hutter, J; Parrinello, M.
- MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
http://dx.doi.org/10.1080/002689797170220
- Goedecker, S; Teter, M; Hutter, J.
- PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
http://dx.doi.org/10.1103/PhysRevB.54.1703
diff --git a/test/examples/geo_opt/H2O-pos-1.xyz b/test/examples/geo_opt/H2O-pos-1.xyz
new file mode 100644
index 0000000..bce84df
--- /dev/null
+++ b/test/examples/geo_opt/H2O-pos-1.xyz
@@ -0,0 +1,60 @@
+ 3
+ i = 1, E = -17.1643447508
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4189404412 2.2491702452 11.2652097702
+ H 11.9149490419 1.5748472981 9.9693615826
+ 3
+ i = 2, E = -17.1643578234
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4200101767 2.2468980462 11.2643381000
+ H 11.9115895109 1.5703371433 9.9671556911
+ 3
+ i = 3, E = -17.1643766833
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4233662348 2.2477209582 11.2631307672
+ H 11.9069167231 1.5604096790 9.9689943947
+ 3
+ i = 4, E = -17.1644565615
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4423251455 2.2644837735 11.2309777118
+ H 11.8922856584 1.5514786478 9.9754905025
+ 3
+ i = 5, E = -17.1645203350
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4431348352 2.2577511412 11.2267313861
+ H 11.8919233389 1.5518052357 9.9721549140
+ 3
+ i = 6, E = -17.1646190312
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4736086753 2.2567157451 11.2132013565
+ H 11.9047281262 1.5469224568 9.9655629396
+ 3
+ i = 7, E = -17.1646198446
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4742379375 2.2563137117 11.2125606428
+ H 11.9051180271 1.5469372555 9.9662564829
+ 3
+ i = 8, E = -17.1646203294
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4749724176 2.2565225180 11.2119388324
+ H 11.9039582865 1.5481084051 9.9667841313
+ 3
+ i = 9, E = -17.1646204547
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4752917518 2.2561254118 11.2121163217
+ H 11.9031806595 1.5481019598 9.9671120050
+ 3
+ i = 10, E = -17.1646204237
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4755864059 2.2562726297 11.2125118440
+ H 11.9026358443 1.5480115451 9.9673498890
+ 3
+ i = 11, E = -17.1646204766
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4754906682 2.2560912723 11.2123985687
+ H 11.9026556670 1.5480524898 9.9673305122
+ 3
+ i = 12, E = -17.1646347711
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4754916182 2.2560930719 11.2123996927
+ H 11.9026554703 1.5480520836 9.9673307045
diff --git a/test/examples/geo_opt/geo_opt.inp b/test/examples/geo_opt/geo_opt.inp
new file mode 100644
index 0000000..f0fa6a0
--- /dev/null
+++ b/test/examples/geo_opt/geo_opt.inp
@@ -0,0 +1,80 @@
+&GLOBAL
+ PROJECT H2O
+ RUN_TYPE GEO_OPT
+ PRINT_LEVEL MEDIUM
+&END GLOBAL
+&FORCE_EVAL
+ METHOD QS
+ &SUBSYS
+ &CELL
+ ABC 12.4138 12.4138 12.4138
+ &END CELL
+ &COORD
+ O 12.235322 1.376642 10.869880
+ H 12.415139 2.233125 11.257611
+ H 11.922476 1.573799 9.986994
+ &END COORD
+ &KIND H
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q1
+ &END KIND
+ &KIND O
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q6
+ &END KIND
+ &END SUBSYS
+ &DFT
+ BASIS_SET_FILE_NAME ../BASIS_SET
+ POTENTIAL_FILE_NAME ../GTH_POTENTIALS
+ &QS
+ EPS_DEFAULT 1.0E-7
+ &END QS
+ &MGRID
+ CUTOFF 200
+ NGRIDS 4
+ REL_CUTOFF 30
+ &END MGRID
+ &SCF
+ SCF_GUESS ATOMIC
+ EPS_SCF 1.0E-05
+ MAX_SCF 200
+ &DIAGONALIZATION T
+ ALGORITHM STANDARD
+ &END DIAGONALIZATION
+ &MIXING T
+ ALPHA 0.5
+ METHOD PULAY_MIXING
+ NPULAY 5
+ &END MIXING
+ &PRINT
+ &RESTART OFF
+ &END RESTART
+ &END PRINT
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL PADE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+&END FORCE_EVAL
+&MOTION
+ &GEO_OPT
+ TYPE MINIMIZATION
+ MAX_DR 1.0E-03
+ MAX_FORCE 1.0E-03
+ RMS_DR 1.0E-03
+ RMS_FORCE 1.0E-03
+ MAX_ITER 200
+ OPTIMIZER CG
+ &CG
+ MAX_STEEP_STEPS 0
+ RESTART_LIMIT 9.0E-01
+ &END CG
+ &END GEO_OPT
+ &CONSTRAINT
+ &FIXED_ATOMS
+ COMPONENTS_TO_FIX XYZ
+ LIST 1
+ &END FIXED_ATOMS
+ &END CONSTRAINT
+&END MOTION
diff --git a/test/examples/geo_opt/unittest.out b/test/examples/geo_opt/unittest.out
new file mode 100644
index 0000000..2e9bed0
--- /dev/null
+++ b/test/examples/geo_opt/unittest.out
@@ -0,0 +1,30642 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2016-05-09 11:59:11.783
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 5612
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/geo_opt
+
+ CP2K| version string: CP2K version 2.6.2
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name geo_opt.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../GTH_POTENTIALS
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name H2O
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type GEO_OPT
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level HIGH
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 8070380 8070380 8070380 8070380
+ MEMORY| MemFree 3393448 3393448 3393448 3393448
+ MEMORY| Buffers 894928 894928 894928 894928
+ MEMORY| Cached 1914816 1914816 1914816 1914816
+ MEMORY| Slab 467252 467252 467252 467252
+ MEMORY| SReclaimable 431224 431224 431224 431224
+ MEMORY| MemLikelyFree 6634416 6634416 6634416 6634416
+
+
+ *** Fundamental physical constants (SI units) ***
+
+ *** Literature: B. J. Mohr and B. N. Taylor,
+ *** CODATA recommended values of the fundamental physical
+ *** constants: 2006, Web Version 5.1
+ *** http://physics.nist.gov/constants
+
+ Speed of light in vacuum [m/s] 2.99792458000000E+08
+ Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
+ Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
+ Planck constant (h) [J*s] 6.62606896000000E-34
+ Planck constant (h-bar) [J*s] 1.05457162825177E-34
+ Elementary charge [C] 1.60217648700000E-19
+ Electron mass [kg] 9.10938215000000E-31
+ Electron g factor [ ] -2.00231930436220E+00
+ Proton mass [kg] 1.67262163700000E-27
+ Fine-structure constant 7.29735253760000E-03
+ Rydberg constant [1/m] 1.09737315685270E+07
+ Avogadro constant [1/mol] 6.02214179000000E+23
+ Boltzmann constant [J/K] 1.38065040000000E-23
+ Atomic mass unit [kg] 1.66053878200000E-27
+ Bohr radius [m] 5.29177208590000E-11
+
+ *** Conversion factors ***
+
+ [u] -> [a.u.] 1.82288848426455E+03
+ [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
+ [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
+ [a.u.] -> [s] 2.41888432650478E-17
+ [a.u.] -> [fs] 2.41888432650478E-02
+ [a.u.] -> [J] 4.35974393937059E-18
+ [a.u.] -> [N] 8.23872205491840E-08
+ [a.u.] -> [K] 3.15774647902944E+05
+ [a.u.] -> [kJ/mol] 2.62549961709828E+03
+ [a.u.] -> [kcal/mol] 6.27509468713739E+02
+ [a.u.] -> [Pa] 2.94210107994716E+13
+ [a.u.] -> [bar] 2.94210107994716E+08
+ [a.u.] -> [atm] 2.90362800883016E+08
+ [a.u.] -> [eV] 2.72113838565563E+01
+ [a.u.] -> [Hz] 6.57968392072181E+15
+ [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
+ [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
+
+
+ CELL_TOP| Volume [angstrom^3]: 1912.997
+ CELL_TOP| Vector a [angstrom 12.414 0.000 0.000 |a| = 12.414
+ CELL_TOP| Vector b [angstrom 0.000 12.414 0.000 |b| = 12.414
+ CELL_TOP| Vector c [angstrom 0.000 0.000 12.414 |c| = 12.414
+ CELL_TOP| Angle (b,c), alpha [degree]: 90.000
+ CELL_TOP| Angle (a,c), beta [degree]: 90.000
+ CELL_TOP| Angle (a,b), gamma [degree]: 90.000
+ CELL_TOP| Numerically orthorhombic: YES
+
+
+ SUBCELL GRID INFO FOR THE NONBONDED NEIGHBOR LISTS
+
+ NUMBER OF SUBCELLS :: 5 5 5
+ NUMBER OF PERIODIC IMAGES :: 1 1 1
+ NUMBER OF INTERACTING SUBCELLS :: 2 2 2
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ CELL| Volume [angstrom^3]: 1912.997
+ CELL| Vector a [angstrom]: 12.414 0.000 0.000 |a| = 12.414
+ CELL| Vector b [angstrom]: 0.000 12.414 0.000 |b| = 12.414
+ CELL| Vector c [angstrom]: 0.000 0.000 12.414 |c| = 12.414
+ CELL| Angle (b,c), alpha [degree]: 90.000
+ CELL| Angle (a,c), beta [degree]: 90.000
+ CELL| Angle (a,b), gamma [degree]: 90.000
+ CELL| Numerically orthorhombic: YES
+
+ CELL_REF| Volume [angstrom^3]: 1912.997
+ CELL_REF| Vector a [angstrom 12.414 0.000 0.000 |a| = 12.414
+ CELL_REF| Vector b [angstrom 0.000 12.414 0.000 |b| = 12.414
+ CELL_REF| Vector c [angstrom 0.000 0.000 12.414 |c| = 12.414
+ CELL_REF| Angle (b,c), alpha [degree]: 90.000
+ CELL_REF| Angle (a,c), beta [degree]: 90.000
+ CELL_REF| Angle (a,b), gamma [degree]: 90.000
+ CELL_REF| Numerically orthorhombic: YES
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+ RADII: ORBITAL BASIS in angstrom Kind Label Radius OCE Radius
+ 1 O 3.301342 3.301342
+ 2 H 3.280507 3.280507
+
+ RADII: SHELL SETS OF ORBITAL BASIS in angstrom Kind Label Set Radius
+ 1 O 1 3.301342
+ 2 1.994997
+ 2 H 1 3.280507
+ 2 1.924550
+
+ RADII: PRIMITIVE GAUSSIANS OF ORBITAL BASIS in anKindomLabel Set Radius
+ 1 O 1 0.544133
+ 1.011788
+ 1.773692
+ 3.301342
+ 1 O 2 1.994997
+ 2 H 1 0.431962
+ 0.980203
+ 1.830135
+ 3.280507
+ 2 H 2 1.924550
+
+ RADII: GEMINAL BASIS in angstrom Kind Label Radius
+ 1 O no basis
+ 2 H no basis
+
+ RADII: SHELL SETS OF GEMINAL BASIS in angstrom Kind Label Set Radius
+ 1 O no basis
+ 2 H no basis
+
+ RADII: PRIMITIVE GEMINALS OF GEMINAL BASIS in angKindm Label Set Radius
+ 1 O no basis
+ 2 H no basis
+
+ RADII: AUXILLIARY BASIS in angstrom Kind Label Radius OCE Radius
+ 1 O no basis
+ 2 H no basis
+
+ RADII: SHELL SETS OF AUXILLIARY BASIS in angstromKind Label Set Radius
+ 1 O no basis
+ 2 H no basis
+
+ RADII: PRIMITIVE GAUSSIANS OF AUXILLIARY BASIS inKindstLabel Set Radius
+ 1 O no basis
+ 2 H no basis
+
+ RADII: LOCAL RI BASIS in angstrom Kind Label Radius OCE Radius
+ 1 O no basis
+ 2 H no basis
+
+ RADII: SHELL SETS OF LOCAL RI BASIS in angstrom Kind Label Set Radius
+ 1 O no basis
+ 2 H no basis
+
+ RADII: PRIMITIVE GAUSSIANS OF LOCAL RI BASIS in aKindroLabel Set Radius
+ 1 O no basis
+ 2 H no basis
+
+ RADII: CORE CHARGE DISTRIBUTIONS in angstrom Kind Label Radius
+ 1 O 0.906813
+ 2 H 0.714601
+
+ RADII: LOCAL PART OF GTH/ELP PP in angstrom Kind Label Radius
+ 1 O 0.533449
+ 2 H 0.393440
+
+ RADII: NON-LOCAL PART OF GTH PP in angstrom Kind Label Radius
+ 1 O 0.543564
+ 2 H 0.000000
+
+ RADII: ONE CENTER PROJECTORS in angstrom Kind Label Radius
+
+ DISTRIBUTION OF THE MOLECULES Process Number of molecules
+ 0 3
+ Sum 3
+
+ Process Kind Local molecules (global indices)
+ 0 1 1
+ 2 2
+ 3 3
+
+ DISTRIBUTION OF THE PARTICLES Process Number of particles
+ 0 3
+ Sum 3
+
+ Process Kind Local particles (global indices)
+ 0 1 1
+ 2 2 3
+
+ DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
+ DFT| Multiplicity 1
+ DFT| Number of spin states 1
+ DFT| Charge 0
+ DFT| Self-interaction correction (SIC) NO
+ DFT| Cutoffs: density 1.000000E-10
+ DFT| gradient 1.000000E-10
+ DFT| tau 1.000000E-10
+ DFT| cutoff_smoothing_range 0.000000E+00
+ DFT| XC density smoothing NONE
+ DFT| XC derivatives PW
+ FUNCTIONAL| ROUTINE=NEW
+ FUNCTIONAL| PADE:
+ FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
+
+ QS| Method: GPW
+ QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
+ QS| Number of grid levels: 4
+ QS| Density cutoff [a.u.]: 100.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level 100.0
+ QS| 2) grid level 33.3
+ QS| 3) grid level 11.1
+ QS| 4) grid level 3.7
+ QS| Grid level progression factor: 3.0
+ QS| Relative density cutoff [a.u.]: 15.0
+ QS| Consistent realspace mapping and integration
+ QS| Interaction thresholds: eps_pgf_orb: 3.2E-04
+ QS| eps_filter_matrix: 0.0E+00
+ QS| eps_core_charge: 1.0E-09
+ QS| eps_rho_gspace: 1.0E-07
+ QS| eps_rho_rspace: 1.0E-07
+ QS| eps_gvg_rspace: 3.2E-04
+ QS| eps_ppl: 1.0E-02
+ QS| eps_ppnl: 3.2E-06
+
+
+ ATOMIC KIND INFORMATION
+
+ 1. Atomic kind: O Number of atoms: 1
+
+ Orbital Basis Set DZVP-GTH-PADE
+
+ Number of orbital shell sets: 2
+ Number of orbital shells: 5
+ Number of primitive Cartesian functions: 5
+ Number of Cartesian basis functions: 14
+ Number of spherical basis functions: 13
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 2s 8.304404 0.526521
+ 2.457945 -0.055011
+ 0.759736 -0.404341
+ 0.213639 -0.086026
+
+ 1 2 3s 8.304404 0.000000
+ 2.457945 0.000000
+ 0.759736 0.000000
+ 0.213639 0.223960
+
+ 1 3 3px 8.304404 -2.000758
+ 2.457945 -1.321077
+ 0.759736 -0.480331
+ 0.213639 -0.078647
+ 1 3 3py 8.304404 -2.000758
+ 2.457945 -1.321077
+ 0.759736 -0.480331
+ 0.213639 -0.078647
+ 1 3 3pz 8.304404 -2.000758
+ 2.457945 -1.321077
+ 0.759736 -0.480331
+ 0.213639 -0.078647
+
+ 1 4 4px 8.304404 0.000000
+ 2.457945 0.000000
+ 0.759736 0.000000
+ 0.213639 0.207033
+ 1 4 4py 8.304404 0.000000
+ 2.457945 0.000000
+ 0.759736 0.000000
+ 0.213639 0.207033
+ 1 4 4pz 8.304404 0.000000
+ 2.457945 0.000000
+ 0.759736 0.000000
+ 0.213639 0.207033
+
+ 2 1 3dx2 0.800000 1.113825
+ 2 1 3dxy 0.800000 1.929201
+ 2 1 3dxz 0.800000 1.929201
+ 2 1 3dy2 0.800000 1.113825
+ 2 1 3dyz 0.800000 1.929201
+ 2 1 3dz2 0.800000 1.113825
+
+ Potential information for GTH-PADE-q6
+
+ Description: Goedecker-Teter-Hutter pseudopotential
+ Goedecker et al., PRB 54, 1703 (1996)
+ Hartwigsen et al., PRB 58, 3641 (1998)
+ Krack, TCA 114, 145 (2005)
+
+ Gaussian exponent of the core charge distribution: 8.154466
+ Electronic configuration (s p d ...): 2 4
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.247621 -16.580318 2.395701
+
+ Parameters of the non-local part of the GTH pseudopotential:
+
+ l r(l) h(i,j,l)
+
+ 0 0.221786 18.266917
+ 1 0.256829
+
+ 2. Atomic kind: H Number of atoms: 2
+
+ Orbital Basis Set DZVP-GTH-PADE
+
+ Number of orbital shell sets: 2
+ Number of orbital shells: 3
+ Number of primitive Cartesian functions: 5
+ Number of Cartesian basis functions: 5
+ Number of spherical basis functions: 5
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 1s 8.374435 -0.083834
+ 1.805868 -0.155208
+ 0.485253 -0.104875
+ 0.165824 -0.128813
+
+ 1 2 2s 8.374435 0.000000
+ 1.805868 0.000000
+ 0.485253 0.000000
+ 0.165824 0.185202
+
+ 2 1 2px 0.700000 0.912668
+ 2 1 2py 0.700000 0.912668
+ 2 1 2pz 0.700000 0.912668
+
+ Potential information for GTH-PADE-q1
+
+ Description: Goedecker-Teter-Hutter pseudopotential
+ Goedecker et al., PRB 54, 1703 (1996)
+ Hartwigsen et al., PRB 58, 3641 (1998)
+ Krack, TCA 114, 145 (2005)
+
+ Gaussian exponent of the core charge distribution: 12.500000
+ Electronic configuration (s p d ...): 1
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.200000 -4.180237 0.725075
+
+
+ MOLECULE KIND INFORMATION
+
+
+ All atoms are their own molecule, skipping detailed information
+
+
+ TOTAL NUMBERS AND MAXIMUM NUMBERS
+
+ Total number of - Atomic kinds: 2
+ - Atoms: 3
+ - Shell sets: 6
+ - Shells: 11
+ - Primitive Cartesian functions: 15
+ - Cartesian basis functions: 24
+ - Spherical basis functions: 23
+
+ Maximum angular momentum of- Orbital basis functions: 2
+ - Local part of the GTH pseudopotential: 2
+ - Non-local part of the GTH pseudopotential: 0
+
+
+ MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
+
+ Atom Kind Element X Y Z Z(eff) Mass
+
+ 1 1 O 8 12.235322 1.376642 10.869880 6.00 15.9994
+ 2 2 H 1 12.415139 2.233125 11.257611 1.00 1.0079
+ 3 2 H 1 11.922476 1.573799 9.986994 1.00 1.0079
+
+
+
+ REQUESTED STRUCTURE DATA
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 200
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-05
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: PULAY_MIXING
+ charge density mixing in g-space
+ --------------------------------------------------------
+ No outer SCF
+
+ PW_GRID| Information for grid number 1
+ PW_GRID| Cutoff [a.u.] 100.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -54 53 Points: 108
+ PW_GRID| Bounds 2 -54 53 Points: 108
+ PW_GRID| Bounds 3 -54 53 Points: 108
+ PW_GRID| Volume element (a.u.^3) 0.1025E-01 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 2
+ PW_GRID| Cutoff [a.u.] 33.3
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -32 31 Points: 64
+ PW_GRID| Bounds 2 -32 31 Points: 64
+ PW_GRID| Bounds 3 -32 31 Points: 64
+ PW_GRID| Volume element (a.u.^3) 0.4925E-01 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 3
+ PW_GRID| Cutoff [a.u.] 11.1
+ 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) 0.2767 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 4
+ PW_GRID| Cutoff [a.u.] 3.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -12 11 Points: 24
+ PW_GRID| Bounds 2 -12 11 Points: 24
+ PW_GRID| Bounds 3 -12 11 Points: 24
+ PW_GRID| Volume element (a.u.^3) 0.9338 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 1
+ RS_GRID| Bounds 1 -54 53 Points: 108
+ RS_GRID| Bounds 2 -54 53 Points: 108
+ RS_GRID| Bounds 3 -54 53 Points: 108
+
+ RS_GRID| Information for grid number 2
+ RS_GRID| Bounds 1 -32 31 Points: 64
+ RS_GRID| Bounds 2 -32 31 Points: 64
+ RS_GRID| Bounds 3 -32 31 Points: 64
+
+ RS_GRID| Information for grid number 3
+ 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 4
+ RS_GRID| Bounds 1 -12 11 Points: 24
+ RS_GRID| Bounds 2 -12 11 Points: 24
+ RS_GRID| Bounds 3 -12 11 Points: 24
+
+ DISTRIBUTION OF THE PARTICLES (ROWS)
+ Process row Number of particles Number of matrix rows
+ 0 3 -1
+ Sum 3 -1
+
+ DISTRIBUTION OF THE PARTICLES (COLUMNS)
+ Process col Number of particles Number of matrix columns
+ 0 3 -1
+ Sum 3 -1
+
+ <distribution_2d> { id_nr= 1 ref_count= 1,
+ n_row_distribution= 3,
+ row_distribution= ( 0, 0, 0,),
+ n_col_distribution= 3,
+ col_distribution= ( 0, 0, 0,),
+ n_local_rows= ( 1, 2,),
+ local_rows=(
+( 1 )
+( 2, 3 )
+ ),
+ n_local_cols= ( 1, 2,),
+ local_cols=(
+( 1 )
+( 2, 3 )
+ ),
+ blacs_env= group= 0, ref_count= 5,
+ mepos=( 0, 0),
+ num_pe=( 1, 1),
+ blacs2mpi= 0
+ para_env=<cp_para_env id= 0>,
+ my_pid= 0, n_pid= 1 }
+ }
+
+ *******************************************************************************
+ *** STARTING GEOMETRY OPTIMIZATION ***
+ *** CONJUGATE GRADIENTS ***
+ *******************************************************************************
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Extrapolation method: initial_guess
+
+ Atomic guess: The first density matrix is obtained in terms of atomic orbitals
+ and electronic configurations assigned to each atomic kind
+
+ Guess for atomic kind: O
+
+ Electronic structure
+ Total number of core electrons 2.00
+ Total number of valence electrons 6.00
+ Total number of electrons 8.00
+ Multiplicity not specified
+ S [ 2.00] 2.00
+ P 4.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 1.68085 -14.857481728656
+ 2 2.15642 -14.936142370053
+ 3 0.890654E-01 -15.701381433081
+ 4 0.300038E-02 -15.702655347039
+ 5 0.124050E-02 -15.702656532555
+ 6 0.771851E-03 -15.702656682204
+ 7 0.254544E-04 -15.702656776553
+ 8 0.154783E-06 -15.702656776662
+
+ Energy components [Hartree] Total Energy :: -15.702656776662
+ Band Energy :: -2.982159100248
+ Kinetic Energy :: 11.942300538966
+ Potential Energy :: -27.644957315628
+ Virial (-V/T) :: 2.314877039430
+ Core Energy :: -26.240316547129
+ XC Energy :: -3.168822356033
+ Coulomb Energy :: 13.706482126500
+ Total Pseudopotential Energy :: -38.217120617695
+ Local Pseudopotential Energy :: -39.522374145046
+ Nonlocal Pseudopotential Energy :: 1.305253527351
+ Confinement :: 0.345035316001
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 2.000 -0.854038 -23.239548
+
+ 1 1 4.000 -0.318521 -8.667395
+
+
+ Guess for atomic kind: H
+
+ Electronic structure
+ Total number of core electrons 0.00
+ Total number of valence electrons 1.00
+ Total number of electrons 1.00
+ Multiplicity not specified
+ S 1.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 0.316011E-02 -0.422390558413
+ 2 0.333152E-03 -0.422399635530
+ 3 0.114302E-06 -0.422399737491
+
+ Energy components [Hartree] Total Energy :: -0.422399737491
+ Band Energy :: -0.193019372217
+ Kinetic Energy :: 0.475009752129
+ Potential Energy :: -0.897409489620
+ Virial (-V/T) :: 1.889244348347
+ Core Energy :: -0.478923189740
+ XC Energy :: -0.248206713182
+ Coulomb Energy :: 0.304730165431
+ Total Pseudopotential Energy :: -0.971460622099
+ Local Pseudopotential Energy :: -0.971460622099
+ Nonlocal Pseudopotential Energy :: 0.000000000000
+ Confinement :: 0.175276802303
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 1.000 -0.193019 -5.252324
+
+ Re-scaling the density matrix to get the right number of electrons
+ # Electrons Trace(P) Scaling factor
+ 8 8.000 1.000
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000012802 -0.0000012802
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000013541
+ Total charge density g-space grids: -0.0000013541
+
+
+ Core Hamiltonian energy: 12.3506752813
+ Hartree energy: 18.4153398295
+ Exchange-correlation energy: -3.9422530834
+ Coulomb (electron-electron) energy: 16.4480097467
+ Maximum deviation from MO S-orthonormality 0.1000E+01
+ Minimum/Maximum MO magnitude 0.0000E+00 0.0000E+00
+ 1 NoMix/Diag. 0.50E+00 0.4 1.14126074 -17.0091284306 -1.70E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016413 -0.0000016413
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017153
+ Total charge density g-space grids: -0.0000017153
+
+
+ Core Hamiltonian energy: 14.4221595465
+ Hartree energy: 17.6066113156
+ Exchange-correlation energy: -4.1278333163
+ Coulomb (electron-electron) energy: 17.4946273649
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.1012E+01 0.1625E+01
+ 2 Pulay/Diag. 0.50E+00 0.6 0.37692421 -15.9319529123 1.08E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016733 -0.0000016733
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017473
+ Total charge density g-space grids: -0.0000017473
+
+
+ Core Hamiltonian energy: 12.6312492162
+ Hartree energy: 17.9060731497
+ Exchange-correlation energy: -4.1360041770
+ Coulomb (electron-electron) energy: 17.5498370666
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8331E+00 0.1618E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.08104039 -17.4315722690 -1.50E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016740 -0.0000016740
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017479
+ Total charge density g-space grids: -0.0000017479
+
+
+ Core Hamiltonian energy: 12.9100209779
+ Hartree energy: 17.9123059955
+ Exchange-correlation energy: -4.1452184298
+ Coulomb (electron-electron) energy: 17.6231578406
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8593E+00 0.1598E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.01022197 -17.1557819144 2.76E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016706 -0.0000016706
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017445
+ Total charge density g-space grids: -0.0000017445
+
+
+ Core Hamiltonian energy: 12.8597730968
+ Hartree energy: 17.9259697675
+ Exchange-correlation energy: -4.1445272410
+ Coulomb (electron-electron) energy: 17.6302261037
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8547E+00 0.1597E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00392885 -17.1916748347 -3.59E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016693 -0.0000016693
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+
+ Core Hamiltonian energy: 12.8774914354
+ Hartree energy: 17.9305473931
+ Exchange-correlation energy: -4.1444537944
+ Coulomb (electron-electron) energy: 17.6379190969
+ Maximum deviation from MO S-orthonormality 0.4459E-15
+ Minimum/Maximum MO magnitude 0.8564E+00 0.1597E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00130980 -17.1693054239 2.24E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016693 -0.0000016693
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017432
+ Total charge density g-space grids: -0.0000017432
+
+
+ Core Hamiltonian energy: 12.8812795139
+ Hartree energy: 17.9310748918
+ Exchange-correlation energy: -4.1443900639
+ Coulomb (electron-electron) energy: 17.6423566869
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8569E+00 0.1597E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00059051 -17.1649261163 4.38E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016693 -0.0000016693
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017432
+ Total charge density g-space grids: -0.0000017432
+
+
+ Core Hamiltonian energy: 12.8802943190
+ Hartree energy: 17.9322685702
+ Exchange-correlation energy: -4.1442126339
+ Coulomb (electron-electron) energy: 17.6462649762
+ Maximum deviation from MO S-orthonormality 0.2109E-14
+ Minimum/Maximum MO magnitude 0.8568E+00 0.1597E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00056162 -17.1645402028 3.86E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016694 -0.0000016694
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+
+ Core Hamiltonian energy: 12.8810474282
+ Hartree energy: 17.9322032846
+ Exchange-correlation energy: -4.1441271714
+ Coulomb (electron-electron) energy: 17.6475086102
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8569E+00 0.1596E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00020889 -17.1637669166 7.73E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016693 -0.0000016693
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+
+ Core Hamiltonian energy: 12.8806883968
+ Hartree energy: 17.9324248766
+ Exchange-correlation energy: -4.1440706979
+ Coulomb (electron-electron) energy: 17.6481528211
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8569E+00 0.1596E+01
+ 10 Pulay/Diag. 0.50E+00 0.6 0.00008745 -17.1638478825 -8.10E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016694 -0.0000016694
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+
+ Core Hamiltonian energy: 12.8809016504
+ Hartree energy: 17.9323804338
+ Exchange-correlation energy: -4.1440579547
+ Coulomb (electron-electron) energy: 17.6484078421
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01
+ 11 Pulay/Diag. 0.50E+00 0.6 0.00003405 -17.1636663285 1.82E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016694 -0.0000016694
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+
+ Core Hamiltonian energy: 12.8807843422
+ Hartree energy: 17.9324276361
+ Exchange-correlation energy: -4.1440484980
+ Coulomb (electron-electron) energy: 17.6485321661
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8569E+00 0.1596E+01
+ 12 Pulay/Diag. 0.50E+00 0.6 0.00001742 -17.1637269776 -6.06E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016694 -0.0000016694
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+
+ Core Hamiltonian energy: 12.8808290180
+ Hartree energy: 17.9324360677
+ Exchange-correlation energy: -4.1440471029
+ Coulomb (electron-electron) energy: 17.6485686029
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01
+ 13 Pulay/Diag. 0.50E+00 0.6 0.00000474 -17.1636724752 5.45E-05
+
+ *** SCF run converged in 13 steps ***
+
+
+ Electronic density on regular grids: -8.0000016694 -0.0000016694
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+ Overlap energy of the core charge distribution: 0.00000008790619
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.88082901797401
+ Hartree energy: 17.93243606773645
+ Exchange-correlation energy: -4.14404710293827
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.64856860294379
+
+ Total energy: -17.16367247523646
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.624692 -0.624692
+ 2 H 2 0.687615 0.312385
+ 3 H 2 0.687693 0.312307
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.550 -0.550
+ 2 H 2 1.000 0.725 0.275
+ 3 H 2 1.000 0.725 0.275
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.74763221804082
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.465603 -0.465603
+ 2 H 2 0.767185 0.232815
+ 3 H 2 0.767213 0.232787
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.708700
+ 2 H 0.354360
+ 3 H 0.354338
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24334376 Y= 1.93627869 Z= -0.91717773 Total= 2.15629459
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.91342913 -0.47446118 -0.32435944 -0.25090680
+ Fermi Energy [eV] : -6.827521
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016694 -0.0000016694
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+
+ Core Hamiltonian energy: 12.8808364114
+ Hartree energy: 17.9324352807
+ Exchange-correlation energy: -4.1440483166
+ Coulomb (electron-electron) energy: 17.6485942485
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.034968 0.277238 -0.130278
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.091591 0.726228 -0.341297
+ 1 1 gth_ppl 0.018040 -0.142963 0.067178
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.017911 0.141965 -0.066682
+ 1 1 core_overlap -0.000000 0.000001 -0.000000
+ 1 1 rho_core -0.181419 1.432840 -0.672387
+ 1 1 rho_elec 0.305100 -2.415992 1.135784
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.002750 0.019318 -0.007681
+
+ 2 2 overlap -0.045582 -0.223060 -0.097567
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.133677 -0.603450 -0.292479
+ 2 2 gth_ppl 0.025063 0.117109 0.054332
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.026203 -0.118049 -0.057336
+ 2 2 core_overlap -0.000000 -0.000001 -0.000000
+ 2 2 rho_core -0.022255 -0.095034 -0.048456
+ 2 2 rho_elec 0.198715 0.905852 0.433629
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.003941 -0.016633 -0.007877
+
+ 3 2 overlap 0.080549 -0.054178 0.227845
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.225269 -0.122778 0.633776
+ 3 2 gth_ppl -0.043102 0.025854 -0.121510
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.044115 -0.023916 0.124018
+ 3 2 core_overlap 0.000000 -0.000000 0.000001
+ 3 2 rho_core 0.037763 -0.014856 0.102183
+ 3 2 rho_elec -0.336791 0.188787 -0.948034
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.007803 -0.001087 0.018279
+
+ Sum of total 0.001112 0.001598 0.002720
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163667082526786
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00394075 0.01663323 0.00787723
+ 3 2 H -0.00780279 0.00108671 -0.01827857
+ SUM OF ATOMIC FORCES -0.00386204 0.01771995 -0.01040134 0.02090693
+
+
+ *************************************************************************
+ *** 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 ***
+
+ -------- Informations at step = 0 ------------
+ Optimization Method = SD
+ Total Energy = -17.1636670825
+ Used time = 9.721
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 1
+ --------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 0
+
+ B(1) = 1.000000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016694 -0.0000016694
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+
+ Core Hamiltonian energy: 12.8808364114
+ Hartree energy: 17.9324352807
+ Exchange-correlation energy: -4.1440483166
+ Coulomb (electron-electron) energy: 17.6485942485
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00000319 -17.1636670825 -1.72E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -8.0000016694 -0.0000016694
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+ Overlap energy of the core charge distribution: 0.00000008790619
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.88083641142988
+ Hartree energy: 17.93243528069200
+ Exchange-correlation energy: -4.14404831664001
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.64859424847884
+
+ Total energy: -17.16366708252678
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_1.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.624686 -0.624686
+ 2 H 2 0.687618 0.312382
+ 3 H 2 0.687696 0.312304
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.550 -0.550
+ 2 H 2 1.000 0.725 0.275
+ 3 H 2 1.000 0.725 0.275
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.74761753857454
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.465600 -0.465600
+ 2 H 2 0.767186 0.232814
+ 3 H 2 0.767214 0.232786
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.708691
+ 2 H 0.354356
+ 3 H 0.354333
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24334097 Y= 1.93625652 Z= -0.91716744 Total= 2.15626998
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.91342631 -0.47445836 -0.32435579 -0.25090352
+ Fermi Energy [eV] : -6.827432
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163667082526779
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 0
+
+ B(1) = 2.000000
+ B(2) = -1.000000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016374 -0.0000016374
+ Core density on regular grids: 7.9999997971 -0.0000002029
+ Total charge density on r-space grids: -0.0000018403
+ Total charge density g-space grids: -0.0000018403
+
+
+ Core Hamiltonian energy: 12.8282202213
+ Hartree energy: 17.9599248853
+ Exchange-correlation energy: -4.1148956808
+ Coulomb (electron-electron) energy: 17.4486858463
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8610E+00 0.1606E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.09314893 -17.1596411102 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016240 -0.0000016240
+ Core density on regular grids: 7.9999997971 -0.0000002029
+ Total charge density on r-space grids: -0.0000018269
+ Total charge density g-space grids: -0.0000018269
+
+
+ Core Hamiltonian energy: 12.5051837406
+ Hartree energy: 18.0824375845
+ Exchange-correlation energy: -4.0912242853
+ Coulomb (electron-electron) energy: 17.3179466441
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8431E+00 0.1507E+01
+ 2 Pulay/Diag. 0.50E+00 0.6 0.05242231 -17.3364934962 -1.77E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016490 -0.0000016490
+ Core density on regular grids: 7.9999997971 -0.0000002029
+ Total charge density on r-space grids: -0.0000018519
+ Total charge density g-space grids: -0.0000018519
+
+
+ Core Hamiltonian energy: 12.7537750721
+ Hartree energy: 18.0647144508
+ Exchange-correlation energy: -4.0927055638
+ Coulomb (electron-electron) energy: 17.3306325021
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8654E+00 0.1514E+01
+ 3 Pulay/Diag. 0.50E+00 0.6 0.01721066 -17.1071065770 2.29E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016487 -0.0000016487
+ Core density on regular grids: 7.9999997971 -0.0000002029
+ Total charge density on r-space grids: -0.0000018516
+ Total charge density g-space grids: -0.0000018516
+
+
+ Core Hamiltonian energy: 12.6958425307
+ Hartree energy: 18.0652926045
+ Exchange-correlation energy: -4.0921474598
+ Coulomb (electron-electron) energy: 17.3267940361
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8602E+00 0.1519E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00188574 -17.1639028607 -5.68E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016488 -0.0000016488
+ Core density on regular grids: 7.9999997971 -0.0000002029
+ Total charge density on r-space grids: -0.0000018517
+ Total charge density g-space grids: -0.0000018517
+
+
+ Core Hamiltonian energy: 12.7013698981
+ Hartree energy: 18.0644396089
+ Exchange-correlation energy: -4.0920991749
+ Coulomb (electron-electron) energy: 17.3261930225
+ Maximum deviation from MO S-orthonormality 0.2331E-14
+ Minimum/Maximum MO magnitude 0.8606E+00 0.1518E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00038991 -17.1591802039 4.72E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016489 -0.0000016489
+ Core density on regular grids: 7.9999997971 -0.0000002029
+ Total charge density on r-space grids: -0.0000018518
+ Total charge density g-space grids: -0.0000018518
+
+
+ Core Hamiltonian energy: 12.7000671319
+ Hartree energy: 18.0640166000
+ Exchange-correlation energy: -4.0920358930
+ Coulomb (electron-electron) energy: 17.3255116183
+ Maximum deviation from MO S-orthonormality 0.3553E-14
+ Minimum/Maximum MO magnitude 0.8605E+00 0.1518E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00015544 -17.1608426971 -1.66E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016489 -0.0000016489
+ Core density on regular grids: 7.9999997971 -0.0000002029
+ Total charge density on r-space grids: -0.0000018518
+ Total charge density g-space grids: -0.0000018518
+
+
+ Core Hamiltonian energy: 12.6995917089
+ Hartree energy: 18.0639071702
+ Exchange-correlation energy: -4.0920066771
+ Coulomb (electron-electron) energy: 17.3251158528
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8605E+00 0.1518E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00004638 -17.1613983340 -5.56E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016489 -0.0000016489
+ Core density on regular grids: 7.9999997971 -0.0000002029
+ Total charge density on r-space grids: -0.0000018518
+ Total charge density g-space grids: -0.0000018518
+
+
+ Core Hamiltonian energy: 12.6995511347
+ Hartree energy: 18.0638682574
+ Exchange-correlation energy: -4.0919902591
+ Coulomb (electron-electron) energy: 17.3248717595
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8605E+00 0.1519E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00003099 -17.1614614029 -6.31E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016489 -0.0000016489
+ Core density on regular grids: 7.9999997971 -0.0000002029
+ Total charge density on r-space grids: -0.0000018518
+ Total charge density g-space grids: -0.0000018518
+
+
+ Core Hamiltonian energy: 12.6995443923
+ Hartree energy: 18.0638561664
+ Exchange-correlation energy: -4.0919850421
+ Coulomb (electron-electron) energy: 17.3247761014
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8605E+00 0.1519E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00001176 -17.1614750194 -1.36E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016489 -0.0000016489
+ Core density on regular grids: 7.9999997971 -0.0000002029
+ Total charge density on r-space grids: -0.0000018518
+ Total charge density g-space grids: -0.0000018518
+
+
+ Core Hamiltonian energy: 12.6995441181
+ Hartree energy: 18.0638552434
+ Exchange-correlation energy: -4.0919826577
+ Coulomb (electron-electron) energy: 17.3247293785
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8605E+00 0.1519E+01
+ 10 Pulay/Diag. 0.50E+00 0.6 0.00000549 -17.1614738322 1.19E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -8.0000016489 -0.0000016489
+ Core density on regular grids: 7.9999997971 -0.0000002029
+ Total charge density on r-space grids: -0.0000018518
+ Total charge density g-space grids: -0.0000018518
+
+ Overlap energy of the core charge distribution: 0.00000000989725
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.69954411811349
+ Hartree energy: 18.06385524344191
+ Exchange-correlation energy: -4.09198265770861
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.32472937853851
+
+ Total energy: -17.16147383217080
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_1.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.628135 -0.628135
+ 2 H 2 0.685789 0.314211
+ 3 H 2 0.686076 0.313924
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.563 -0.563
+ 2 H 2 1.000 0.719 0.281
+ 3 H 2 1.000 0.718 0.282
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.52384837867167
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.499092 -0.499092
+ 2 H 2 0.750930 0.249070
+ 3 H 2 0.749978 0.250022
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.683573
+ 2 H 0.342036
+ 3 H 0.341535
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25429238 Y= 1.96104860 Z= -0.94021148 Total= 2.18960587
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.88938045 -0.45597197 -0.32014378 -0.24578413
+ Fermi Energy [eV] : -6.688126
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.161473832170799
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 1
+
+ B(1) = 2.500000
+ B(2) = -2.000000
+ B(3) = 0.500000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016831 -0.0000016831
+ Core density on regular grids: 7.9999997218 -0.0000002782
+ Total charge density on r-space grids: -0.0000019613
+ Total charge density g-space grids: -0.0000019613
+
+
+ Core Hamiltonian energy: 12.7278275014
+ Hartree energy: 18.1465101073
+ Exchange-correlation energy: -4.1412273722
+ Coulomb (electron-electron) energy: 17.6912516089
+ Maximum deviation from MO S-orthonormality 0.3331E-15
+ Minimum/Maximum MO magnitude 0.8501E+00 0.1396E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.35670575 -17.0997779604 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017468 -0.0000017468
+ Core density on regular grids: 7.9999997218 -0.0000002782
+ Total charge density on r-space grids: -0.0000020250
+ Total charge density g-space grids: -0.0000020250
+
+
+ Core Hamiltonian energy: 13.9559148082
+ Hartree energy: 17.6634922728
+ Exchange-correlation energy: -4.2322411777
+ Coulomb (electron-electron) energy: 18.1869653662
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.9275E+00 0.1788E+01
+ 2 Pulay/Diag. 0.50E+00 0.6 0.17256417 -16.4457222936 6.54E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016454 -0.0000016454
+ Core density on regular grids: 7.9999997218 -0.0000002782
+ Total charge density on r-space grids: -0.0000019236
+ Total charge density g-space grids: -0.0000019236
+
+
+ Core Hamiltonian energy: 13.1642910890
+ Hartree energy: 17.7016467433
+ Exchange-correlation energy: -4.2365601910
+ Coulomb (electron-electron) energy: 18.1996776537
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.8443E+00 0.1760E+01
+ 3 Pulay/Diag. 0.50E+00 0.6 0.05554014 -17.2035105556 -7.58E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016515 -0.0000016515
+ Core density on regular grids: 7.9999997218 -0.0000002782
+ Total charge density on r-space grids: -0.0000019297
+ Total charge density g-space grids: -0.0000019297
+
+
+ Core Hamiltonian energy: 13.2762859051
+ Hartree energy: 17.6900793945
+ Exchange-correlation energy: -4.2403440928
+ Coulomb (electron-electron) energy: 18.2243932981
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8564E+00 0.1729E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.01055538 -17.1068669901 9.66E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016510 -0.0000016510
+ Core density on regular grids: 7.9999997218 -0.0000002782
+ Total charge density on r-space grids: -0.0000019292
+ Total charge density g-space grids: -0.0000019292
+
+
+ Core Hamiltonian energy: 13.2385936387
+ Hartree energy: 17.6938472529
+ Exchange-correlation energy: -4.2405207391
+ Coulomb (electron-electron) energy: 18.2275870261
+ Maximum deviation from MO S-orthonormality 0.6758E-15
+ Minimum/Maximum MO magnitude 0.8526E+00 0.1734E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00166654 -17.1409680444 -3.41E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016503 -0.0000016503
+ Core density on regular grids: 7.9999997218 -0.0000002782
+ Total charge density on r-space grids: -0.0000019285
+ Total charge density g-space grids: -0.0000019285
+
+
+ Core Hamiltonian energy: 13.2430139518
+ Hartree energy: 17.6956844075
+ Exchange-correlation energy: -4.2406882850
+ Coulomb (electron-electron) energy: 18.2306392073
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8531E+00 0.1733E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00065723 -17.1348781226 6.09E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016502 -0.0000016502
+ Core density on regular grids: 7.9999997218 -0.0000002782
+ Total charge density on r-space grids: -0.0000019284
+ Total charge density g-space grids: -0.0000019284
+
+
+ Core Hamiltonian energy: 13.2445182924
+ Hartree energy: 17.6959618258
+ Exchange-correlation energy: -4.2407444489
+ Coulomb (electron-electron) energy: 18.2321504352
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.8532E+00 0.1733E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00017923 -17.1331525275 1.73E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016501 -0.0000016501
+ Core density on regular grids: 7.9999997218 -0.0000002782
+ Total charge density on r-space grids: -0.0000019283
+ Total charge density g-space grids: -0.0000019283
+
+
+ Core Hamiltonian energy: 13.2444357834
+ Hartree energy: 17.6962616596
+ Exchange-correlation energy: -4.2407666091
+ Coulomb (electron-electron) energy: 18.2334399135
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8532E+00 0.1733E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00016873 -17.1329573629 1.95E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016501 -0.0000016501
+ Core density on regular grids: 7.9999997218 -0.0000002782
+ Total charge density on r-space grids: -0.0000019283
+ Total charge density g-space grids: -0.0000019283
+
+
+ Core Hamiltonian energy: 13.2445419242
+ Hartree energy: 17.6962495089
+ Exchange-correlation energy: -4.2407675013
+ Coulomb (electron-electron) energy: 18.2338443511
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8532E+00 0.1732E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00004880 -17.1328642651 9.31E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016501 -0.0000016501
+ Core density on regular grids: 7.9999997218 -0.0000002782
+ Total charge density on r-space grids: -0.0000019283
+ Total charge density g-space grids: -0.0000019283
+
+
+ Core Hamiltonian energy: 13.2444612981
+ Hartree energy: 17.6962962406
+ Exchange-correlation energy: -4.2407670033
+ Coulomb (electron-electron) energy: 18.2341031759
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8532E+00 0.1732E+01
+ 10 Pulay/Diag. 0.50E+00 0.6 0.00002857 -17.1328976616 -3.34E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016501 -0.0000016501
+ Core density on regular grids: 7.9999997218 -0.0000002782
+ Total charge density on r-space grids: -0.0000019283
+ Total charge density g-space grids: -0.0000019283
+
+
+ Core Hamiltonian energy: 13.2444818942
+ Hartree energy: 17.6962983370
+ Exchange-correlation energy: -4.2407661308
+ Coulomb (electron-electron) energy: 18.2341854114
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8532E+00 0.1732E+01
+ 11 Pulay/Diag. 0.50E+00 0.6 0.00000781 -17.1328740965 2.36E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -8.0000016501 -0.0000016501
+ Core density on regular grids: 7.9999997218 -0.0000002782
+ Total charge density on r-space grids: -0.0000019283
+ Total charge density g-space grids: -0.0000019283
+
+ Overlap energy of the core charge distribution: 0.00000234899953
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 13.24448189418318
+ Hartree energy: 17.69629833702024
+ Exchange-correlation energy: -4.24076613080539
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 18.23418541143111
+
+ Total energy: -17.13287409651727
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_1.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.599210 -0.599210
+ 2 H 2 0.700173 0.299827
+ 3 H 2 0.700617 0.299383
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.517 -0.517
+ 2 H 2 1.000 0.741 0.259
+ 3 H 2 1.000 0.742 0.258
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 14.19176615005982
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.393494 -0.393494
+ 2 H 2 0.801893 0.198107
+ 3 H 2 0.804613 0.195387
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.751457
+ 2 H 0.375346
+ 3 H 0.376109
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.22197523 Y= 1.88073441 Z= -0.87089261 Total= 2.08443970
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.96022776 -0.50760908 -0.33253531 -0.26035823
+ Fermi Energy [eV] : -7.084708
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.132874096517270
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 2
+
+ B(1) = 2.800000
+ B(2) = -2.800000
+ B(3) = 1.200000
+ B(4) = -0.200000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016389 -0.0000016389
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017129
+ Total charge density g-space grids: -0.0000017129
+
+
+ Core Hamiltonian energy: 13.8930525811
+ Hartree energy: 17.1852388830
+ Exchange-correlation energy: -4.3066675112
+ Coulomb (electron-electron) energy: 18.5035918866
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.8154E+00 0.2663E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.81656101 -17.0612665052 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000015171 -0.0000015171
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000015911
+ Total charge density g-space grids: -0.0000015911
+
+
+ Core Hamiltonian energy: 11.6277610209
+ Hartree energy: 18.0094656148
+ Exchange-correlation energy: -4.1421543237
+ Coulomb (electron-electron) energy: 17.6135612625
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.7461E+00 0.1496E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.32206409 -18.3378181460 -1.28E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016716 -0.0000016716
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017456
+ Total charge density g-space grids: -0.0000017456
+
+
+ Core Hamiltonian energy: 13.1738689499
+ Hartree energy: 17.9228471195
+ Exchange-correlation energy: -4.1493323492
+ Coulomb (electron-electron) energy: 17.6893223508
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8849E+00 0.1563E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.10971166 -16.8855067378 1.45E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016679 -0.0000016679
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017419
+ Total charge density g-space grids: -0.0000017419
+
+
+ Core Hamiltonian energy: 12.8337209287
+ Hartree energy: 17.9405996522
+ Exchange-correlation energy: -4.1449239734
+ Coulomb (electron-electron) energy: 17.6600909246
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8528E+00 0.1603E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.01798009 -17.2034938506 -3.18E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016686 -0.0000016686
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017425
+ Total charge density g-space grids: -0.0000017425
+
+
+ Core Hamiltonian energy: 12.8913125780
+ Hartree energy: 17.9354744302
+ Exchange-correlation energy: -4.1447743355
+ Coulomb (electron-electron) energy: 17.6572837045
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1594E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00242339 -17.1508777852 5.26E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016692 -0.0000016692
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017431
+ Total charge density g-space grids: -0.0000017431
+
+
+ Core Hamiltonian energy: 12.8832297678
+ Hartree energy: 17.9333856393
+ Exchange-correlation energy: -4.1444256555
+ Coulomb (electron-electron) energy: 17.6535682059
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8572E+00 0.1596E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00081669 -17.1607007064 -9.82E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016694 -0.0000016694
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017434
+ Total charge density g-space grids: -0.0000017434
+
+
+ Core Hamiltonian energy: 12.8810193245
+ Hartree energy: 17.9327757723
+ Exchange-correlation energy: -4.1442367200
+ Coulomb (electron-electron) energy: 17.6512697697
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00027040 -17.1633320812 -2.63E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016694 -0.0000016694
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+
+ Core Hamiltonian energy: 12.8808084295
+ Hartree energy: 17.9325225334
+ Exchange-correlation energy: -4.1441158098
+ Coulomb (electron-electron) energy: 17.6496678370
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00019397 -17.1636753049 -3.43E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016694 -0.0000016694
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+
+ Core Hamiltonian energy: 12.8807816154
+ Hartree energy: 17.9324701687
+ Exchange-correlation energy: -4.1440777438
+ Coulomb (electron-electron) energy: 17.6490989878
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00006461 -17.1637164178 -4.11E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016694 -0.0000016694
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+
+ Core Hamiltonian energy: 12.8808039577
+ Hartree energy: 17.9324587459
+ Exchange-correlation energy: -4.1440601076
+ Coulomb (electron-electron) energy: 17.6488213014
+ Maximum deviation from MO S-orthonormality 0.9992E-15
+ Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01
+ 10 Pulay/Diag. 0.50E+00 0.6 0.00002902 -17.1636878620 2.86E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016694 -0.0000016694
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+
+ Core Hamiltonian energy: 12.8808302491
+ Hartree energy: 17.9324342055
+ Exchange-correlation energy: -4.1440511169
+ Coulomb (electron-electron) energy: 17.6486503390
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01
+ 11 Pulay/Diag. 0.50E+00 0.6 0.00001741 -17.1636771203 1.07E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016694 -0.0000016694
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+
+ Core Hamiltonian energy: 12.8808188898
+ Hartree energy: 17.9324459808
+ Exchange-correlation energy: -4.1440490624
+ Coulomb (electron-electron) energy: 17.6486252051
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8570E+00 0.1596E+01
+ 12 Pulay/Diag. 0.50E+00 0.6 0.00000536 -17.1636746497 2.47E-06
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -8.0000016694 -0.0000016694
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+ Overlap energy of the core charge distribution: 0.00000008790619
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.88081888982952
+ Hartree energy: 17.93244598082055
+ Exchange-correlation energy: -4.14404906235695
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.64862520509356
+
+ Total energy: -17.16367464971554
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_1.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.624686 -0.624686
+ 2 H 2 0.687618 0.312382
+ 3 H 2 0.687696 0.312304
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.550 -0.550
+ 2 H 2 1.000 0.725 0.275
+ 3 H 2 1.000 0.725 0.275
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.74763476102111
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.465600 -0.465600
+ 2 H 2 0.767186 0.232814
+ 3 H 2 0.767214 0.232786
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.708690
+ 2 H 0.354355
+ 3 H 0.354333
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24334015 Y= 1.93625374 Z= -0.91716502 Total= 2.15626637
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.91342257 -0.47445442 -0.32435183 -0.25089971
+ Fermi Energy [eV] : -6.827328
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016694 -0.0000016694
+ Core density on regular grids: 7.9999999260 -0.0000000740
+ Total charge density on r-space grids: -0.0000017433
+ Total charge density g-space grids: -0.0000017433
+
+
+ Core Hamiltonian energy: 12.8808393824
+ Hartree energy: 17.9324324452
+ Exchange-correlation energy: -4.1440484521
+ Coulomb (electron-electron) energy: 17.6485940808
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.034968 0.277235 -0.130277
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.091591 0.726228 -0.341297
+ 1 1 gth_ppl 0.018040 -0.142963 0.067178
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.017911 0.141965 -0.066682
+ 1 1 core_overlap -0.000000 0.000001 -0.000000
+ 1 1 rho_core -0.181418 1.432835 -0.672383
+ 1 1 rho_elec 0.305099 -2.415985 1.135780
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.002750 0.019316 -0.007681
+
+ 2 2 overlap -0.045581 -0.223057 -0.097566
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.133677 -0.603450 -0.292478
+ 2 2 gth_ppl 0.025062 0.117109 0.054332
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.026203 -0.118049 -0.057336
+ 2 2 core_overlap -0.000000 -0.000001 -0.000000
+ 2 2 rho_core -0.022255 -0.095035 -0.048455
+ 2 2 rho_elec 0.198714 0.905851 0.433627
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.003940 -0.016632 -0.007877
+
+ 3 2 overlap 0.080549 -0.054178 0.227843
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.225268 -0.122778 0.633776
+ 3 2 gth_ppl -0.043102 0.025854 -0.121510
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.044114 -0.023916 0.124018
+ 3 2 core_overlap 0.000000 -0.000000 0.000001
+ 3 2 rho_core 0.037763 -0.014857 0.102183
+ 3 2 rho_elec -0.336790 0.188788 -0.948032
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.007802 -0.001087 0.018277
+
+ Sum of total 0.001112 0.001598 0.002720
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163667082526253
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00394044 0.01663207 0.00787651
+ 3 2 H -0.00780235 0.00108664 -0.01827734
+ SUM OF ATOMIC FORCES -0.00386191 0.01771871 -0.01040083 0.02090560
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017250 -0.0000017250
+ Core density on regular grids: 7.9999997526 -0.0000002474
+ Total charge density on r-space grids: -0.0000019723
+ Total charge density g-space grids: -0.0000019723
+
+
+ Core Hamiltonian energy: 11.7810767684
+ Hartree energy: 18.9177267148
+ Exchange-correlation energy: -3.9251570249
+ Coulomb (electron-electron) energy: 16.4269392978
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.6187E+00 0.1064E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.65602547 -17.0592440578 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000018665 -0.0000018665
+ Core density on regular grids: 7.9999997526 -0.0000002474
+ Total charge density on r-space grids: -0.0000021138
+ Total charge density g-space grids: -0.0000021138
+
+
+ Core Hamiltonian energy: 14.4358396262
+ Hartree energy: 17.8567365245
+ Exchange-correlation energy: -4.1164942243
+ Coulomb (electron-electron) energy: 17.4792051162
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.1022E+01 0.1629E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.42094204 -15.6568085897 1.40E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016681 -0.0000016681
+ Core density on regular grids: 7.9999997526 -0.0000002474
+ Total charge density on r-space grids: -0.0000019155
+ Total charge density g-space grids: -0.0000019155
+
+
+ Core Hamiltonian energy: 12.4524392226
+ Hartree energy: 17.9818389046
+ Exchange-correlation energy: -4.1119735571
+ Coulomb (electron-electron) energy: 17.4296562895
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8268E+00 0.1600E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.12091188 -17.5105859460 -1.85E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016683 -0.0000016683
+ Core density on regular grids: 7.9999997526 -0.0000002474
+ Total charge density on r-space grids: -0.0000019157
+ Total charge density g-space grids: -0.0000019157
+
+
+ Core Hamiltonian energy: 12.8072391523
+ Hartree energy: 17.9872049081
+ Exchange-correlation energy: -4.1166569764
+ Coulomb (electron-electron) energy: 17.4637604700
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8601E+00 0.1555E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.01071531 -17.1551034320 3.55E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016678 -0.0000016678
+ Core density on regular grids: 7.9999997526 -0.0000002474
+ Total charge density on r-space grids: -0.0000019152
+ Total charge density g-space grids: -0.0000019152
+
+
+ Core Hamiltonian energy: 12.7732411401
+ Hartree energy: 17.9944542662
+ Exchange-correlation energy: -4.1169928056
+ Coulomb (electron-electron) energy: 17.4700648035
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.8573E+00 0.1560E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00331085 -17.1821879153 -2.71E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016669 -0.0000016669
+ Core density on regular grids: 7.9999997526 -0.0000002474
+ Total charge density on r-space grids: -0.0000019143
+ Total charge density g-space grids: -0.0000019143
+
+
+ Core Hamiltonian energy: 12.7826044150
+ Hartree energy: 17.9982368385
+ Exchange-correlation energy: -4.1172591974
+ Coulomb (electron-electron) energy: 17.4759325200
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8582E+00 0.1558E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00133765 -17.1693084599 1.29E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016667 -0.0000016667
+ Core density on regular grids: 7.9999997526 -0.0000002474
+ Total charge density on r-space grids: -0.0000019140
+ Total charge density g-space grids: -0.0000019140
+
+
+ Core Hamiltonian energy: 12.7862612342
+ Hartree energy: 17.9990595393
+ Exchange-correlation energy: -4.1173407129
+ Coulomb (electron-electron) energy: 17.4793800392
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8585E+00 0.1557E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00044932 -17.1649104554 4.40E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016667 -0.0000016667
+ Core density on regular grids: 7.9999997526 -0.0000002474
+ Total charge density on r-space grids: -0.0000019140
+ Total charge density g-space grids: -0.0000019140
+
+
+ Core Hamiltonian energy: 12.7862887250
+ Hartree energy: 17.9996020701
+ Exchange-correlation energy: -4.1173561763
+ Coulomb (electron-electron) energy: 17.4817195626
+ Maximum deviation from MO S-orthonormality 0.4441E-14
+ Minimum/Maximum MO magnitude 0.8586E+00 0.1557E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00031926 -17.1643558972 5.55E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016667 -0.0000016667
+ Core density on regular grids: 7.9999997526 -0.0000002474
+ Total charge density on r-space grids: -0.0000019141
+ Total charge density g-space grids: -0.0000019141
+
+
+ Core Hamiltonian energy: 12.7865489979
+ Hartree energy: 17.9995919714
+ Exchange-correlation energy: -4.1173420226
+ Coulomb (electron-electron) energy: 17.4825761480
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8586E+00 0.1557E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00010877 -17.1640915693 2.64E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016667 -0.0000016667
+ Core density on regular grids: 7.9999997526 -0.0000002474
+ Total charge density on r-space grids: -0.0000019141
+ Total charge density g-space grids: -0.0000019141
+
+
+ Core Hamiltonian energy: 12.7863742840
+ Hartree energy: 17.9996927864
+ Exchange-correlation energy: -4.1173345729
+ Coulomb (electron-electron) energy: 17.4830833770
+ Maximum deviation from MO S-orthonormality 0.2331E-14
+ Minimum/Maximum MO magnitude 0.8586E+00 0.1557E+01
+ 10 Pulay/Diag. 0.50E+00 0.6 0.00005875 -17.1641580185 -6.64E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016667 -0.0000016667
+ Core density on regular grids: 7.9999997526 -0.0000002474
+ Total charge density on r-space grids: -0.0000019141
+ Total charge density g-space grids: -0.0000019141
+
+
+ Core Hamiltonian energy: 12.7864389785
+ Hartree energy: 17.9996845892
+ Exchange-correlation energy: -4.1173300985
+ Coulomb (electron-electron) energy: 17.4832139334
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8586E+00 0.1557E+01
+ 11 Pulay/Diag. 0.50E+00 0.6 0.00001449 -17.1640970467 6.10E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016667 -0.0000016667
+ Core density on regular grids: 7.9999997526 -0.0000002474
+ Total charge density on r-space grids: -0.0000019141
+ Total charge density g-space grids: -0.0000019141
+
+
+ Core Hamiltonian energy: 12.7864076938
+ Hartree energy: 17.9996866843
+ Exchange-correlation energy: -4.1173291918
+ Coulomb (electron-electron) energy: 17.4832731791
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8586E+00 0.1557E+01
+ 12 Pulay/Diag. 0.50E+00 0.6 0.00000563 -17.1641253297 -2.83E-05
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -8.0000016667 -0.0000016667
+ Core density on regular grids: 7.9999997526 -0.0000002474
+ Total charge density on r-space grids: -0.0000019141
+ Total charge density g-space grids: -0.0000019141
+
+ Overlap energy of the core charge distribution: 0.00000002993139
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.78640769380677
+ Hartree energy: 17.99968668426499
+ Exchange-correlation energy: -4.11732919182507
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.48327317906260
+
+ Total energy: -17.16412532973675
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_1.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.627345 -0.627345
+ 2 H 2 0.686248 0.313752
+ 3 H 2 0.686407 0.313593
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.557 -0.557
+ 2 H 2 1.000 0.722 0.278
+ 3 H 2 1.000 0.721 0.279
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.63137546178251
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.483252 -0.483252
+ 2 H 2 0.758632 0.241368
+ 3 H 2 0.758116 0.241884
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.696064
+ 2 H 0.348161
+ 3 H 0.347901
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24904778 Y= 1.94967989 Z= -0.92928126 Total= 2.17412974
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90097383 -0.46503246 -0.32217784 -0.24827817
+ Fermi Energy [eV] : -6.755993
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016667 -0.0000016667
+ Core density on regular grids: 7.9999997526 -0.0000002474
+ Total charge density on r-space grids: -0.0000019141
+ Total charge density g-space grids: -0.0000019141
+
+
+ Core Hamiltonian energy: 12.7864012629
+ Hartree energy: 17.9996979886
+ Exchange-correlation energy: -4.1173286570
+ Coulomb (electron-electron) energy: 17.4833033218
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.033321 0.261064 -0.122877
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.084987 0.668170 -0.313749
+ 1 1 gth_ppl 0.016153 -0.127321 0.059638
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.015795 0.124613 -0.058312
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.181015 1.410611 -0.663707
+ 1 1 rho_elec 0.300181 -2.346218 1.105665
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.001216 -0.009081 0.006658
+
+ 2 2 overlap -0.043627 -0.211457 -0.093317
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.125194 -0.559438 -0.273634
+ 2 2 gth_ppl 0.022655 0.105003 0.049048
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.023196 -0.104132 -0.050622
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.015096 -0.059985 -0.032378
+ 2 2 rho_elec 0.186076 0.840057 0.405602
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total 0.001619 0.010048 0.004699
+
+ 3 2 overlap 0.076947 -0.049607 0.216194
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.210180 -0.108733 0.587383
+ 3 2 gth_ppl -0.038808 0.022318 -0.108686
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.038992 -0.020480 0.108934
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.024285 -0.008467 0.065617
+ 3 2 rho_elec -0.314332 0.167706 -0.878947
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.002735 0.002738 -0.009505
+
+ Sum of total 0.000099 0.003704 0.001852
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164119921466465
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00161871 -0.01004772 -0.00469907
+ 3 2 H 0.00273531 -0.00273812 0.00950473
+ SUM OF ATOMIC FORCES 0.00111660 -0.01278584 0.00480566 0.01370470
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016511 -0.0000016511
+ Core density on regular grids: 7.9999997913 -0.0000002087
+ Total charge density on r-space grids: -0.0000018598
+ Total charge density g-space grids: -0.0000018598
+
+
+ Core Hamiltonian energy: 13.2247496041
+ Hartree energy: 17.6540509402
+ Exchange-correlation energy: -4.1955687658
+ Coulomb (electron-electron) energy: 17.9094340381
+ Maximum deviation from MO S-orthonormality 0.3331E-15
+ Minimum/Maximum MO magnitude 0.8655E+00 0.1817E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.25607537 -17.1496587234 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000015969 -0.0000015969
+ Core density on regular grids: 7.9999997913 -0.0000002087
+ Total charge density on r-space grids: -0.0000018056
+ Total charge density g-space grids: -0.0000018056
+
+
+ Core Hamiltonian energy: 12.2447991630
+ Hartree energy: 18.0234009555
+ Exchange-correlation energy: -4.1242625988
+ Coulomb (electron-electron) energy: 17.5188116136
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8058E+00 0.1536E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.14812337 -17.6889529824 -5.39E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016636 -0.0000016636
+ Core density on regular grids: 7.9999997913 -0.0000002087
+ Total charge density on r-space grids: -0.0000018723
+ Total charge density g-space grids: -0.0000018723
+
+
+ Core Hamiltonian energy: 12.9617042269
+ Hartree energy: 17.9780326978
+ Exchange-correlation energy: -4.1282203236
+ Coulomb (electron-electron) energy: 17.5548567452
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8714E+00 0.1558E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.04632243 -17.0213739009 6.68E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016635 -0.0000016635
+ Core density on regular grids: 7.9999997913 -0.0000002087
+ Total charge density on r-space grids: -0.0000018722
+ Total charge density g-space grids: -0.0000018722
+
+
+ Core Hamiltonian energy: 12.8096685995
+ Hartree energy: 17.9797836951
+ Exchange-correlation energy: -4.1270192799
+ Coulomb (electron-electron) energy: 17.5462257845
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8573E+00 0.1573E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00488297 -17.1704574872 -1.49E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016637 -0.0000016637
+ Core density on regular grids: 7.9999997913 -0.0000002087
+ Total charge density on r-space grids: -0.0000018725
+ Total charge density g-space grids: -0.0000018725
+
+
+ Core Hamiltonian energy: 12.8230351877
+ Hartree energy: 17.9777182551
+ Exchange-correlation energy: -4.1269034969
+ Coulomb (electron-electron) energy: 17.5447121052
+ Maximum deviation from MO S-orthonormality 0.2109E-14
+ Minimum/Maximum MO magnitude 0.8584E+00 0.1570E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00098556 -17.1590405561 1.14E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016640 -0.0000016640
+ Core density on regular grids: 7.9999997913 -0.0000002087
+ Total charge density on r-space grids: -0.0000018727
+ Total charge density g-space grids: -0.0000018727
+
+
+ Core Hamiltonian energy: 12.8199035999
+ Hartree energy: 17.9767462865
+ Exchange-correlation energy: -4.1267437553
+ Coulomb (electron-electron) energy: 17.5429882561
+ Maximum deviation from MO S-orthonormality 0.9992E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00037165 -17.1629843709 -3.94E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999997913 -0.0000002087
+ Total charge density on r-space grids: -0.0000018728
+ Total charge density g-space grids: -0.0000018728
+
+
+ Core Hamiltonian energy: 12.8188849706
+ Hartree energy: 17.9764564695
+ Exchange-correlation energy: -4.1266614039
+ Coulomb (electron-electron) energy: 17.5419183217
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00012790 -17.1642104659 -1.23E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999997913 -0.0000002087
+ Total charge density on r-space grids: -0.0000018728
+ Total charge density g-space grids: -0.0000018728
+
+
+ Core Hamiltonian energy: 12.8187795124
+ Hartree energy: 17.9763640348
+ Exchange-correlation energy: -4.1266146313
+ Coulomb (electron-electron) energy: 17.5412550897
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00008048 -17.1643615861 -1.51E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999997913 -0.0000002087
+ Total charge density on r-space grids: -0.0000018728
+ Total charge density g-space grids: -0.0000018728
+
+
+ Core Hamiltonian energy: 12.8187824063
+ Hartree energy: 17.9763425220
+ Exchange-correlation energy: -4.1265997132
+ Coulomb (electron-electron) energy: 17.5410021449
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00002814 -17.1643652869 -3.70E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999997913 -0.0000002087
+ Total charge density on r-space grids: -0.0000018728
+ Total charge density g-space grids: -0.0000018728
+
+
+ Core Hamiltonian energy: 12.8187952874
+ Hartree energy: 17.9763364565
+ Exchange-correlation energy: -4.1265928459
+ Coulomb (electron-electron) energy: 17.5408804021
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 10 Pulay/Diag. 0.50E+00 0.6 0.00001260 -17.1643516040 1.37E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999997913 -0.0000002087
+ Total charge density on r-space grids: -0.0000018728
+ Total charge density g-space grids: -0.0000018728
+
+
+ Core Hamiltonian energy: 12.8188046058
+ Hartree energy: 17.9763291309
+ Exchange-correlation energy: -4.1265899293
+ Coulomb (electron-electron) energy: 17.5408191216
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 11 Pulay/Diag. 0.50E+00 0.6 0.00000609 -17.1643466946 4.91E-06
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999997913 -0.0000002087
+ Total charge density on r-space grids: -0.0000018728
+ Total charge density g-space grids: -0.0000018728
+
+ Overlap energy of the core charge distribution: 0.00000004390668
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81880460581668
+ Hartree energy: 17.97632913086663
+ Exchange-correlation energy: -4.12658992930718
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54081912159187
+
+ Total energy: -17.16434669463202
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_1.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626629 -0.626629
+ 2 H 2 0.686624 0.313376
+ 3 H 2 0.686747 0.313253
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67133199864909
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477241 -0.477241
+ 2 H 2 0.761549 0.238451
+ 3 H 2 0.761211 0.238789
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700490
+ 2 H 0.350332
+ 3 H 0.350157
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24708695 Y= 1.94515559 Z= -0.92513771 Total= 2.16807795
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90525676 -0.46830662 -0.32292168 -0.24918172
+ Fermi Energy [eV] : -6.780579
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999997913 -0.0000002087
+ Total charge density on r-space grids: -0.0000018728
+ Total charge density g-space grids: -0.0000018728
+
+
+ Core Hamiltonian energy: 12.8188026498
+ Hartree energy: 17.9763316195
+ Exchange-correlation energy: -4.1265880000
+ Coulomb (electron-electron) energy: 17.5407892688
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.033906 0.266705 -0.125472
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.087283 0.688109 -0.323250
+ 1 1 gth_ppl 0.016798 -0.132640 0.062204
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016535 0.130613 -0.061213
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.181152 1.418198 -0.666673
+ 1 1 rho_elec 0.301983 -2.370785 1.116361
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.000094 0.000201 0.001956
+
+ 2 2 overlap -0.044313 -0.215518 -0.094807
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.128135 -0.574608 -0.280163
+ 2 2 gth_ppl 0.023479 0.109131 0.050854
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.024241 -0.108958 -0.052951
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.017473 -0.071530 -0.037699
+ 2 2 rho_elec 0.190471 0.862829 0.415335
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000213 0.001346 0.000569
+
+ 3 2 overlap 0.078219 -0.051187 0.220279
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.215419 -0.113501 0.603413
+ 3 2 gth_ppl -0.040277 0.023509 -0.113057
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.040776 -0.021655 0.114164
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.028842 -0.010533 0.078140
+ 3 2 rho_elec -0.322150 0.174897 -0.902881
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000829 0.001529 0.000058
+
+ Sum of total 0.000521 0.003076 0.002583
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344232801540
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00021320 -0.00134573 -0.00056922
+ 3 2 H -0.00082866 -0.00152930 -0.00005781
+ SUM OF ATOMIC FORCES -0.00061546 -0.00287503 -0.00062704 0.00300629
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016607 -0.0000016607
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018649
+ Total charge density g-space grids: -0.0000018649
+
+
+ Core Hamiltonian energy: 12.8043964789
+ Hartree energy: 17.9889676045
+ Exchange-correlation energy: -4.1247880423
+ Coulomb (electron-electron) energy: 17.5320474997
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8563E+00 0.1574E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.01620034 -17.1643144601 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016654 -0.0000016654
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018695
+ Total charge density g-space grids: -0.0000018695
+
+
+ Core Hamiltonian energy: 12.8454325864
+ Hartree energy: 17.9728430751
+ Exchange-correlation energy: -4.1275715591
+ Coulomb (electron-electron) energy: 17.5471886033
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8604E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00671754 -17.1421863988 2.21E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016644 -0.0000016644
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018686
+ Total charge density g-space grids: -0.0000018686
+
+
+ Core Hamiltonian energy: 12.8136224469
+ Hartree energy: 17.9753579309
+ Exchange-correlation energy: -4.1270206452
+ Coulomb (electron-electron) energy: 17.5434364264
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8574E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00153561 -17.1709307686 -2.87E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+
+ Core Hamiltonian energy: 12.8206665843
+ Hartree energy: 17.9752236490
+ Exchange-correlation energy: -4.1270372268
+ Coulomb (electron-electron) energy: 17.5435570074
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00006308 -17.1640374947 6.89E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+
+ Core Hamiltonian energy: 12.8204315208
+ Hartree energy: 17.9752114632
+ Exchange-correlation energy: -4.1270362440
+ Coulomb (electron-electron) energy: 17.5435513114
+ Maximum deviation from MO S-orthonormality 0.9992E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00001385 -17.1642837612 -2.46E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+
+ Core Hamiltonian energy: 12.8204106072
+ Hartree energy: 17.9751987194
+ Exchange-correlation energy: -4.1270373184
+ Coulomb (electron-electron) energy: 17.5435614561
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00000890 -17.1643184929 -3.47E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+ Overlap energy of the core charge distribution: 0.00000004471872
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82041060723361
+ Hartree energy: 17.97519871941519
+ Exchange-correlation energy: -4.12703731838547
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54356145613137
+
+ Total energy: -17.16431849293279
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_1.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626593 -0.626593
+ 2 H 2 0.686643 0.313357
+ 3 H 2 0.686764 0.313236
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67329065708453
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476947 -0.476947
+ 2 H 2 0.761691 0.238309
+ 3 H 2 0.761362 0.238638
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700703
+ 2 H 0.350436
+ 3 H 0.350265
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24699043 Y= 1.94492898 Z= -0.92493531 Total= 2.16777728
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90547124 -0.46847085 -0.32296308 -0.24923106
+ Fermi Energy [eV] : -6.781922
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+
+ Core Hamiltonian energy: 12.8203928921
+ Hartree energy: 17.9751918872
+ Exchange-correlation energy: -4.1270390289
+ Coulomb (electron-electron) energy: 17.5435822988
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.033934 0.266981 -0.125599
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.087395 0.689086 -0.323713
+ 1 1 gth_ppl 0.016830 -0.132901 0.062329
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016570 0.130905 -0.061354
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.181160 1.418563 -0.666819
+ 1 1 rho_elec 0.302070 -2.371965 1.116876
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.000160 0.000669 0.001720
+
+ 2 2 overlap -0.044347 -0.215716 -0.094880
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.128278 -0.575349 -0.280480
+ 2 2 gth_ppl 0.023519 0.109334 0.050942
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.024292 -0.109193 -0.053064
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.017590 -0.072109 -0.037963
+ 2 2 rho_elec 0.190683 0.863938 0.415807
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000305 0.000904 0.000362
+
+ 3 2 overlap 0.078281 -0.051265 0.220479
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.215673 -0.113736 0.604194
+ 3 2 gth_ppl -0.040349 0.023567 -0.113272
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.040862 -0.021712 0.114418
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029066 -0.010638 0.078751
+ 3 2 rho_elec -0.322529 0.175251 -0.904045
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.001005 0.001467 0.000525
+
+ Sum of total 0.000540 0.003040 0.002607
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344750827542
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00030512 -0.00090386 -0.00036188
+ 3 2 H -0.00100474 -0.00146735 -0.00052510
+ SUM OF ATOMIC FORCES -0.00069961 -0.00237121 -0.00088698 0.00262656
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016683 -0.0000016683
+ Core density on regular grids: 7.9999997977 -0.0000002023
+ Total charge density on r-space grids: -0.0000018705
+ Total charge density g-space grids: -0.0000018705
+
+
+ Core Hamiltonian energy: 12.7764632227
+ Hartree energy: 18.0113552710
+ Exchange-correlation energy: -4.1190279898
+ Coulomb (electron-electron) energy: 17.5001805447
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1540E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.03406702 -17.1640999970 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016730 -0.0000016730
+ Core density on regular grids: 7.9999997977 -0.0000002023
+ Total charge density on r-space grids: -0.0000018752
+ Total charge density g-space grids: -0.0000018752
+
+
+ Core Hamiltonian energy: 12.8864308285
+ Hartree energy: 17.9693512912
+ Exchange-correlation energy: -4.1271405359
+ Coulomb (electron-electron) energy: 17.5447333756
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.8641E+00 0.1576E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.01669989 -17.1042489171 5.99E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999997977 -0.0000002023
+ Total charge density on r-space grids: -0.0000018663
+ Total charge density g-space grids: -0.0000018663
+
+
+ Core Hamiltonian energy: 12.8060631790
+ Hartree energy: 17.9747448888
+ Exchange-correlation energy: -4.1268999414
+ Coulomb (electron-electron) energy: 17.5420802280
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8565E+00 0.1573E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00562704 -17.1789823745 -7.47E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016643 -0.0000016643
+ Core density on regular grids: 7.9999997977 -0.0000002023
+ Total charge density on r-space grids: -0.0000018666
+ Total charge density g-space grids: -0.0000018666
+
+
+ Core Hamiltonian energy: 12.8229978381
+ Hartree energy: 17.9742245717
+ Exchange-correlation energy: -4.1271614989
+ Coulomb (electron-electron) energy: 17.5438223432
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00080420 -17.1628295901 1.62E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016643 -0.0000016643
+ Core density on regular grids: 7.9999997977 -0.0000002023
+ Total charge density on r-space grids: -0.0000018666
+ Total charge density g-space grids: -0.0000018666
+
+
+ Core Hamiltonian energy: 12.8203444753
+ Hartree energy: 17.9745520967
+ Exchange-correlation energy: -4.1271769362
+ Coulomb (electron-electron) energy: 17.5440603766
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1572E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00014566 -17.1651708651 -2.34E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016643 -0.0000016643
+ Core density on regular grids: 7.9999997977 -0.0000002023
+ Total charge density on r-space grids: -0.0000018665
+ Total charge density g-space grids: -0.0000018665
+
+
+ Core Hamiltonian energy: 12.8208011339
+ Hartree energy: 17.9747145974
+ Exchange-correlation energy: -4.1271948626
+ Coulomb (electron-electron) energy: 17.5443138364
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00005877 -17.1645696322 6.01E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997977 -0.0000002023
+ Total charge density on r-space grids: -0.0000018665
+ Total charge density g-space grids: -0.0000018665
+
+
+ Core Hamiltonian energy: 12.8209680350
+ Hartree energy: 17.9747479873
+ Exchange-correlation energy: -4.1272012806
+ Coulomb (electron-electron) energy: 17.5444505218
+ Maximum deviation from MO S-orthonormality 0.2109E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00001630 -17.1643757592 1.94E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016643 -0.0000016643
+ Core density on regular grids: 7.9999997977 -0.0000002023
+ Total charge density on r-space grids: -0.0000018665
+ Total charge density g-space grids: -0.0000018665
+
+
+ Core Hamiltonian energy: 12.8209720801
+ Hartree energy: 17.9747692094
+ Exchange-correlation energy: -4.1272045350
+ Coulomb (electron-electron) energy: 17.5445483336
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00001289 -17.1643537465 2.20E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016643 -0.0000016643
+ Core density on regular grids: 7.9999997977 -0.0000002023
+ Total charge density on r-space grids: -0.0000018665
+ Total charge density g-space grids: -0.0000018665
+
+
+ Core Hamiltonian energy: 12.8209805019
+ Hartree energy: 17.9747718403
+ Exchange-correlation energy: -4.1272051340
+ Coulomb (electron-electron) energy: 17.5445836852
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00000429 -17.1643432927 1.05E-05
+
+ *** SCF run converged in 9 steps ***
+
+
+ Electronic density on regular grids: -8.0000016643 -0.0000016643
+ Core density on regular grids: 7.9999997977 -0.0000002023
+ Total charge density on r-space grids: -0.0000018665
+ Total charge density g-space grids: -0.0000018665
+
+ Overlap energy of the core charge distribution: 0.00000004502459
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82098050186067
+ Hartree energy: 17.97477184026136
+ Exchange-correlation energy: -4.12720513395544
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54458368515673
+
+ Total energy: -17.16434329272365
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_1.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626581 -0.626581
+ 2 H 2 0.686649 0.313351
+ 3 H 2 0.686770 0.313230
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67401209986978
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476840 -0.476840
+ 2 H 2 0.761743 0.238257
+ 3 H 2 0.761417 0.238583
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700792
+ 2 H 0.350480
+ 3 H 0.350311
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24696021 Y= 1.94487302 Z= -0.92487451 Total= 2.16769769
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90555041 -0.46853143 -0.32297912 -0.24924953
+ Fermi Energy [eV] : -6.782425
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016643 -0.0000016643
+ Core density on regular grids: 7.9999997977 -0.0000002023
+ Total charge density on r-space grids: -0.0000018665
+ Total charge density g-space grids: -0.0000018665
+
+
+ Core Hamiltonian energy: 12.8209776808
+ Hartree energy: 17.9747739739
+ Exchange-correlation energy: -4.1272058408
+ Coulomb (electron-electron) energy: 17.5446177674
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.033944 0.267083 -0.125645
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.087436 0.689446 -0.323885
+ 1 1 gth_ppl 0.016842 -0.132998 0.062376
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016584 0.131014 -0.061407
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.181162 1.418703 -0.666874
+ 1 1 rho_elec 0.302101 -2.372405 1.117067
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.000184 0.000843 0.001633
+
+ 2 2 overlap -0.044359 -0.215789 -0.094907
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.128331 -0.575623 -0.280599
+ 2 2 gth_ppl 0.023534 0.109409 0.050975
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.024311 -0.109280 -0.053106
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.017635 -0.072324 -0.038062
+ 2 2 rho_elec 0.190763 0.864348 0.415983
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000339 0.000740 0.000285
+
+ 3 2 overlap 0.078304 -0.051293 0.220552
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.215768 -0.113823 0.604483
+ 3 2 gth_ppl -0.040376 0.023589 -0.113352
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.040895 -0.021734 0.114513
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029150 -0.010675 0.078978
+ 3 2 rho_elec -0.322670 0.175380 -0.904477
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.001070 0.001444 0.000698
+
+ Sum of total 0.000547 0.003027 0.002616
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344686958586
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00033930 -0.00073956 -0.00028472
+ 3 2 H -0.00107006 -0.00144443 -0.00069835
+ SUM OF ATOMIC FORCES -0.00073077 -0.00218400 -0.00098307 0.00250405
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
+ *******************************************************************************
+
+ -------- Informations at step = 1 ------------
+ Optimization Method = SD
+ Total Energy = -17.1643447508
+ Real energy change = -0.0006776683
+ Decrease in energy = YES
+ Used time = 56.103
+
+ Convergence check :
+ Max. step size = 0.0336570168
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0168136889
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0182785685
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0091312361
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016630 -0.0000016630
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018672
+ Total charge density g-space grids: -0.0000018672
+
+
+ Core Hamiltonian energy: 12.8357761450
+ Hartree energy: 17.9626168621
+ Exchange-correlation energy: -4.1298201282
+ Coulomb (electron-electron) energy: 17.5586449623
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1582E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.01125367 -17.1643176223 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016613 -0.0000016613
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018655
+ Total charge density g-space grids: -0.0000018655
+
+
+ Core Hamiltonian energy: 12.7978871770
+ Hartree energy: 17.9770617833
+ Exchange-correlation energy: -4.1270383537
+ Coulomb (electron-electron) energy: 17.5433618089
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.8559E+00 0.1570E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00576001 -17.1849798946 -2.07E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016643 -0.0000016643
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+
+ Core Hamiltonian energy: 12.8256131272
+ Hartree energy: 17.9752254108
+ Exchange-correlation energy: -4.1271376343
+ Coulomb (electron-electron) energy: 17.5443801924
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8585E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00190123 -17.1591895975 2.58E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+
+ Core Hamiltonian energy: 12.8197803627
+ Hartree energy: 17.9753718462
+ Exchange-correlation energy: -4.1270575552
+ Coulomb (electron-electron) energy: 17.5438423882
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00025408 -17.1647958475 -5.61E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+
+ Core Hamiltonian energy: 12.8205913836
+ Hartree energy: 17.9752671721
+ Exchange-correlation energy: -4.1270513407
+ Coulomb (electron-electron) energy: 17.5437630634
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00004687 -17.1640832862 7.13E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+
+ Core Hamiltonian energy: 12.8204436429
+ Hartree energy: 17.9752155458
+ Exchange-correlation energy: -4.1270439653
+ Coulomb (electron-electron) energy: 17.5436780756
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00001866 -17.1642752777 -1.92E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+
+ Core Hamiltonian energy: 12.8203905455
+ Hartree energy: 17.9752043310
+ Exchange-correlation energy: -4.1270408359
+ Coulomb (electron-electron) energy: 17.5436317706
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00000508 -17.1643364606 -6.12E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+ Overlap energy of the core charge distribution: 0.00000004471872
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82039054547127
+ Hartree energy: 17.97520433100706
+ Exchange-correlation energy: -4.12704083590043
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54363177063033
+
+ Total energy: -17.16433646061822
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_1.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626585 -0.626585
+ 2 H 2 0.686647 0.313353
+ 3 H 2 0.686768 0.313232
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67328518792743
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476945 -0.476945
+ 2 H 2 0.761692 0.238308
+ 3 H 2 0.761363 0.238637
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700699
+ 2 H 0.350434
+ 3 H 0.350263
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24698960 Y= 1.94491944 Z= -0.92492914 Total= 2.16776600
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90546251 -0.46846212 -0.32295449 -0.24922246
+ Fermi Energy [eV] : -6.781688
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+
+ Core Hamiltonian energy: 12.8203886971
+ Hartree energy: 17.9751949768
+ Exchange-correlation energy: -4.1270379236
+ Coulomb (electron-electron) energy: 17.5435761846
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.033933 0.266977 -0.125597
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.087395 0.689082 -0.323712
+ 1 1 gth_ppl 0.016830 -0.132901 0.062329
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016570 0.130904 -0.061354
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.181159 1.418565 -0.666817
+ 1 1 rho_elec 0.302068 -2.371962 1.116871
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.000159 0.000667 0.001721
+
+ 2 2 overlap -0.044346 -0.215713 -0.094878
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.128278 -0.575347 -0.280480
+ 2 2 gth_ppl 0.023519 0.109333 0.050942
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.024292 -0.109192 -0.053064
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.017590 -0.072110 -0.037963
+ 2 2 rho_elec 0.190683 0.863935 0.415806
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000305 0.000906 0.000363
+
+ 3 2 overlap 0.078280 -0.051264 0.220475
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.215673 -0.113735 0.604192
+ 3 2 gth_ppl -0.040349 0.023567 -0.113271
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.040862 -0.021712 0.114418
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029066 -0.010638 0.078752
+ 3 2 rho_elec -0.322528 0.175250 -0.904042
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.001004 0.001468 0.000523
+
+ Sum of total 0.000540 0.003040 0.002607
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344750825506
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00030461 -0.00090592 -0.00036303
+ 3 2 H -0.00100398 -0.00146756 -0.00052300
+ SUM OF ATOMIC FORCES -0.00069938 -0.00237348 -0.00088603 0.00262823
+
+
+ *************************************************************************
+ *** 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 ***
+
+ --------------------------
+ OPTIMIZATION STEP: 2
+ --------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016644 -0.0000016644
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018686
+ Total charge density g-space grids: -0.0000018686
+
+
+ Core Hamiltonian energy: 12.8179681159
+ Hartree energy: 17.9771762147
+ Exchange-correlation energy: -4.1265978966
+ Coulomb (electron-electron) energy: 17.5411863614
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00178634 -17.1643440672 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016647 -0.0000016647
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018689
+ Total charge density g-space grids: -0.0000018689
+
+
+ Core Hamiltonian energy: 12.8239644909
+ Hartree energy: 17.9748889049
+ Exchange-correlation energy: -4.1270390863
+ Coulomb (electron-electron) energy: 17.5436128910
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8583E+00 0.1572E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00091688 -17.1610761917 3.27E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+
+ Core Hamiltonian energy: 12.8195567944
+ Hartree energy: 17.9751889631
+ Exchange-correlation energy: -4.1270228832
+ Coulomb (electron-electron) energy: 17.5434523533
+ Maximum deviation from MO S-orthonormality 0.9992E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00029574 -17.1651676270 -4.09E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+
+ Core Hamiltonian energy: 12.8204783972
+ Hartree energy: 17.9751678881
+ Exchange-correlation energy: -4.1270354519
+ Coulomb (electron-electron) energy: 17.5435366630
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00003862 -17.1642796677 8.88E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+
+ Core Hamiltonian energy: 12.8203547938
+ Hartree energy: 17.9751846071
+ Exchange-correlation energy: -4.1270363692
+ Coulomb (electron-electron) energy: 17.5435491612
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00000742 -17.1643874695 -1.08E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+ Overlap energy of the core charge distribution: 0.00000004471872
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82035479376644
+ Hartree energy: 17.97518460709972
+ Exchange-correlation energy: -4.12703636918318
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54354916119613
+
+ Total energy: -17.16438746951314
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_2.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626592 -0.626592
+ 2 H 2 0.686643 0.313357
+ 3 H 2 0.686764 0.313236
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67327418742399
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476948 -0.476948
+ 2 H 2 0.761691 0.238309
+ 3 H 2 0.761362 0.238638
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700711
+ 2 H 0.350440
+ 3 H 0.350269
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24699434 Y= 1.94495034 Z= -0.92494542 Total= 2.16780121
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90547228 -0.46847209 -0.32296524 -0.24923268
+ Fermi Energy [eV] : -6.781966
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164387469513144
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016511 -0.0000016511
+ Core density on regular grids: 7.9999996330 -0.0000003670
+ Total charge density on r-space grids: -0.0000020182
+ Total charge density g-space grids: -0.0000020182
+
+
+ Core Hamiltonian energy: 12.8228360629
+ Hartree energy: 17.9733459312
+ Exchange-correlation energy: -4.1275205724
+ Coulomb (electron-electron) energy: 17.5460778732
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1567E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.01883382 -17.1642290770 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016450 -0.0000016450
+ Core density on regular grids: 7.9999996330 -0.0000003670
+ Total charge density on r-space grids: -0.0000020120
+ Total charge density g-space grids: -0.0000020120
+
+
+ Core Hamiltonian energy: 12.8242429593
+ Hartree energy: 17.9727969469
+ Exchange-correlation energy: -4.1276379492
+ Coulomb (electron-electron) energy: 17.5470379988
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1577E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00144760 -17.1634885418 7.41E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016376 -0.0000016376
+ Core density on regular grids: 7.9999996330 -0.0000003670
+ Total charge density on r-space grids: -0.0000020047
+ Total charge density g-space grids: -0.0000020047
+
+
+ Core Hamiltonian energy: 12.8220282872
+ Hartree energy: 17.9748134872
+ Exchange-correlation energy: -4.1273065131
+ Coulomb (electron-electron) energy: 17.5454110773
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1577E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00076880 -17.1633552375 1.33E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016382 -0.0000016382
+ Core density on regular grids: 7.9999996330 -0.0000003670
+ Total charge density on r-space grids: -0.0000020053
+ Total charge density g-space grids: -0.0000020053
+
+
+ Core Hamiltonian energy: 12.8253173909
+ Hartree energy: 17.9733021928
+ Exchange-correlation energy: -4.1275800705
+ Coulomb (electron-electron) energy: 17.5469611616
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1577E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00065799 -17.1618509856 1.50E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016383 -0.0000016383
+ Core density on regular grids: 7.9999996330 -0.0000003670
+ Total charge density on r-space grids: -0.0000020054
+ Total charge density g-space grids: -0.0000020054
+
+
+ Core Hamiltonian energy: 12.8221835042
+ Hartree energy: 17.9735126693
+ Exchange-correlation energy: -4.1275449385
+ Coulomb (electron-electron) energy: 17.5467670142
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1577E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00010833 -17.1647392637 -2.89E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016383 -0.0000016383
+ Core density on regular grids: 7.9999996330 -0.0000003670
+ Total charge density on r-space grids: -0.0000020054
+ Total charge density g-space grids: -0.0000020054
+
+
+ Core Hamiltonian energy: 12.8226080779
+ Hartree energy: 17.9735233853
+ Exchange-correlation energy: -4.1275450075
+ Coulomb (electron-electron) energy: 17.5467760952
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1577E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00001867 -17.1643040430 4.35E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016383 -0.0000016383
+ Core density on regular grids: 7.9999996330 -0.0000003670
+ Total charge density on r-space grids: -0.0000020054
+ Total charge density g-space grids: -0.0000020054
+
+
+ Core Hamiltonian energy: 12.8226155655
+ Hartree energy: 17.9735273035
+ Exchange-correlation energy: -4.1275448171
+ Coulomb (electron-electron) energy: 17.5467808857
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1577E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00000510 -17.1642924469 1.16E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000016383 -0.0000016383
+ Core density on regular grids: 7.9999996330 -0.0000003670
+ Total charge density on r-space grids: -0.0000020054
+ Total charge density g-space grids: -0.0000020054
+
+ Overlap energy of the core charge distribution: 0.00000004717883
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82261556545927
+ Hartree energy: 17.97352730351607
+ Exchange-correlation energy: -4.12754481712458
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54678088572837
+
+ Total energy: -17.16429244688525
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_2.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.628839 -0.628839
+ 2 H 2 0.685081 0.314919
+ 3 H 2 0.686079 0.313921
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.724 0.276
+ 3 H 2 1.000 0.721 0.279
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67743427910201
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476238 -0.476238
+ 2 H 2 0.765245 0.234755
+ 3 H 2 0.758516 0.241484
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.705136
+ 2 H 0.353960
+ 3 H 0.351174
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25831909 Y= 1.91752084 Z= -0.93927913 Total= 2.15078130
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90479577 -0.47039022 -0.32094038 -0.24898396
+ Fermi Energy [eV] : -6.775198
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164292446885248
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016480 -0.0000016480
+ Core density on regular grids: 8.0000001303 0.0000001303
+ Total charge density on r-space grids: -0.0000015177
+ Total charge density g-space grids: -0.0000015177
+
+
+ Core Hamiltonian energy: 12.8221632572
+ Hartree energy: 17.9749947511
+ Exchange-correlation energy: -4.1269350445
+ Coulomb (electron-electron) energy: 17.5444694262
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8573E+00 0.1622E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.08748390 -17.1626675359 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016763 -0.0000016763
+ Core density on regular grids: 8.0000001303 0.0000001303
+ Total charge density on r-space grids: -0.0000015460
+ Total charge density g-space grids: -0.0000015460
+
+
+ Core Hamiltonian energy: 12.8015340446
+ Hartree energy: 17.9824483359
+ Exchange-correlation energy: -4.1255126460
+ Coulomb (electron-electron) energy: 17.5352376490
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8573E+00 0.1567E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00869882 -17.1744207651 -1.18E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017119 -0.0000017119
+ Core density on regular grids: 8.0000001303 0.0000001303
+ Total charge density on r-space grids: -0.0000015816
+ Total charge density g-space grids: -0.0000015816
+
+
+ Core Hamiltonian energy: 12.8214126972
+ Hartree energy: 17.9702594462
+ Exchange-correlation energy: -4.1275928453
+ Coulomb (electron-electron) energy: 17.5459017776
+ Maximum deviation from MO S-orthonormality 0.2331E-14
+ Minimum/Maximum MO magnitude 0.8590E+00 0.1566E+01
+ 3 Pulay/Diag. 0.50E+00 0.6 0.00492822 -17.1688112015 5.61E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017090 -0.0000017090
+ Core density on regular grids: 8.0000001303 0.0000001303
+ Total charge density on r-space grids: -0.0000015787
+ Total charge density g-space grids: -0.0000015787
+
+
+ Core Hamiltonian energy: 12.7994917886
+ Hartree energy: 17.9791782375
+ Exchange-correlation energy: -4.1259680846
+ Coulomb (electron-electron) energy: 17.5367184370
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8568E+00 0.1564E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00406450 -17.1801885582 -1.14E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017084 -0.0000017084
+ Core density on regular grids: 8.0000001303 0.0000001303
+ Total charge density on r-space grids: -0.0000015781
+ Total charge density g-space grids: -0.0000015781
+
+
+ Core Hamiltonian energy: 12.8179765005
+ Hartree energy: 17.9785468954
+ Exchange-correlation energy: -4.1260614593
+ Coulomb (electron-electron) energy: 17.5372448196
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8586E+00 0.1564E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00040090 -17.1624285631 1.78E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017084 -0.0000017084
+ Core density on regular grids: 8.0000001303 0.0000001303
+ Total charge density on r-space grids: -0.0000015781
+ Total charge density g-space grids: -0.0000015781
+
+
+ Core Hamiltonian energy: 12.8167032201
+ Hartree energy: 17.9784721957
+ Exchange-correlation energy: -4.1260558743
+ Coulomb (electron-electron) energy: 17.5371939957
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8584E+00 0.1564E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00009738 -17.1637709580 -1.34E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017083 -0.0000017083
+ Core density on regular grids: 8.0000001303 0.0000001303
+ Total charge density on r-space grids: -0.0000015781
+ Total charge density g-space grids: -0.0000015781
+
+
+ Core Hamiltonian energy: 12.8166282169
+ Hartree energy: 17.9784510497
+ Exchange-correlation energy: -4.1260507885
+ Coulomb (electron-electron) energy: 17.5371578041
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8584E+00 0.1564E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00002626 -17.1638620215 -9.11E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017083 -0.0000017083
+ Core density on regular grids: 8.0000001303 0.0000001303
+ Total charge density on r-space grids: -0.0000015780
+ Total charge density g-space grids: -0.0000015780
+
+
+ Core Hamiltonian energy: 12.8166058949
+ Hartree energy: 17.9784446028
+ Exchange-correlation energy: -4.1260486636
+ Coulomb (electron-electron) energy: 17.5371426000
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.8584E+00 0.1564E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00001440 -17.1638886655 -2.66E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017083 -0.0000017083
+ Core density on regular grids: 8.0000001303 0.0000001303
+ Total charge density on r-space grids: -0.0000015780
+ Total charge density g-space grids: -0.0000015780
+
+
+ Core Hamiltonian energy: 12.8166049387
+ Hartree energy: 17.9784403343
+ Exchange-correlation energy: -4.1260475345
+ Coulomb (electron-electron) energy: 17.5371336651
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8584E+00 0.1564E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00000574 -17.1638927611 -4.10E-06
+
+ *** SCF run converged in 9 steps ***
+
+
+ Electronic density on regular grids: -8.0000017083 -0.0000017083
+ Core density on regular grids: 8.0000001303 0.0000001303
+ Total charge density on r-space grids: -0.0000015780
+ Total charge density g-space grids: -0.0000015780
+
+ Overlap energy of the core charge distribution: 0.00000004628670
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81660493871777
+ Hartree energy: 17.97844033432640
+ Exchange-correlation energy: -4.12604753449999
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.53713366511348
+
+ Total energy: -17.16389276108396
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_2.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.622833 -0.622833
+ 2 H 2 0.689346 0.310654
+ 3 H 2 0.687821 0.312179
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.553 -0.553
+ 2 H 2 1.000 0.721 0.279
+ 3 H 2 1.000 0.726 0.274
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.66631411130089
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477952 -0.477952
+ 2 H 2 0.756194 0.243806
+ 3 H 2 0.765854 0.234146
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.693682
+ 2 H 0.344765
+ 3 H 0.348916
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.22870809 Y= 1.98828356 Z= -0.90233123 Total= 2.19539987
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90659545 -0.46512878 -0.32626329 -0.24960475
+ Fermi Energy [eV] : -6.792091
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163892761083957
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017673 -0.0000017673
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000019714
+ Total charge density g-space grids: -0.0000019714
+
+
+ Core Hamiltonian energy: 12.8162449615
+ Hartree energy: 17.9812576932
+ Exchange-correlation energy: -4.1250216771
+ Coulomb (electron-electron) energy: 17.5267741449
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8591E+00 0.1607E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.15723552 -17.1604095236 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017196 -0.0000017196
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000019238
+ Total charge density g-space grids: -0.0000019238
+
+
+ Core Hamiltonian energy: 12.8510170844
+ Hartree energy: 17.9665785317
+ Exchange-correlation energy: -4.1279388321
+ Coulomb (electron-electron) energy: 17.5460054814
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8603E+00 0.1569E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.01562662 -17.1432337173 1.72E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016578 -0.0000016578
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018620
+ Total charge density g-space grids: -0.0000018620
+
+
+ Core Hamiltonian energy: 12.8113577492
+ Hartree energy: 17.9898085851
+ Exchange-correlation energy: -4.1243086837
+ Coulomb (electron-electron) energy: 17.5276047629
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8569E+00 0.1570E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00898724 -17.1560328507 -1.28E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016629 -0.0000016629
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018671
+ Total charge density g-space grids: -0.0000018671
+
+
+ Core Hamiltonian energy: 12.8511265429
+ Hartree energy: 17.9739107043
+ Exchange-correlation energy: -4.1272141180
+ Coulomb (electron-electron) energy: 17.5440749879
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8609E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00721788 -17.1350673719 2.10E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018683
+ Total charge density g-space grids: -0.0000018683
+
+
+ Core Hamiltonian energy: 12.8181929012
+ Hartree energy: 17.9749536169
+ Exchange-correlation energy: -4.1270606596
+ Coulomb (electron-electron) energy: 17.5433155691
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00066790 -17.1668046428 -3.17E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018683
+ Total charge density g-space grids: -0.0000018683
+
+
+ Core Hamiltonian energy: 12.8201744830
+ Hartree energy: 17.9751283833
+ Exchange-correlation energy: -4.1270525610
+ Coulomb (electron-electron) energy: 17.5434231878
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00011713 -17.1646401959 2.16E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018683
+ Total charge density g-space grids: -0.0000018683
+
+
+ Core Hamiltonian energy: 12.8203467899
+ Hartree energy: 17.9751753522
+ Exchange-correlation energy: -4.1270475996
+ Coulomb (electron-electron) energy: 17.5434996742
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00003686 -17.1644159587 2.24E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+
+ Core Hamiltonian energy: 12.8203881171
+ Hartree energy: 17.9751868749
+ Exchange-correlation energy: -4.1270428330
+ Coulomb (electron-electron) energy: 17.5435400175
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00002621 -17.1643583423 5.76E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+
+ Core Hamiltonian energy: 12.8203852916
+ Hartree energy: 17.9751957117
+ Exchange-correlation energy: -4.1270399336
+ Coulomb (electron-electron) energy: 17.5435595256
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00000848 -17.1643494315 8.91E-06
+
+ *** SCF run converged in 9 steps ***
+
+
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+ Overlap energy of the core charge distribution: 0.00000004471872
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82038529157470
+ Hartree energy: 17.97519571173886
+ Exchange-correlation energy: -4.12703993359808
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54355952564764
+
+ Total energy: -17.16434943148064
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_2.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626600 -0.626600
+ 2 H 2 0.686635 0.313365
+ 3 H 2 0.686765 0.313235
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67329340123295
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476951 -0.476951
+ 2 H 2 0.761686 0.238314
+ 3 H 2 0.761363 0.238637
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700720
+ 2 H 0.350451
+ 3 H 0.350267
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24698205 Y= 1.94499515 Z= -0.92491635 Total= 2.16782761
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90547079 -0.46847056 -0.32296432 -0.24923162
+ Fermi Energy [eV] : -6.781937
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016642 -0.0000016642
+ Core density on regular grids: 7.9999997958 -0.0000002042
+ Total charge density on r-space grids: -0.0000018684
+ Total charge density g-space grids: -0.0000018684
+
+
+ Core Hamiltonian energy: 12.8203939420
+ Hartree energy: 17.9751913226
+ Exchange-correlation energy: -4.1270395142
+ Coulomb (electron-electron) energy: 17.5435877313
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.033934 0.266981 -0.125598
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.087395 0.689083 -0.323713
+ 1 1 gth_ppl 0.016830 -0.132901 0.062329
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016570 0.130907 -0.061353
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.181160 1.418570 -0.666818
+ 1 1 rho_elec 0.302069 -2.371973 1.116872
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.000160 0.000667 0.001719
+
+ 2 2 overlap -0.044347 -0.215716 -0.094880
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.128278 -0.575348 -0.280480
+ 2 2 gth_ppl 0.023519 0.109334 0.050942
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.024292 -0.109194 -0.053065
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.017590 -0.072106 -0.037962
+ 2 2 rho_elec 0.190684 0.863938 0.415807
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000305 0.000906 0.000363
+
+ 3 2 overlap 0.078281 -0.051264 0.220478
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.215673 -0.113734 0.604193
+ 3 2 gth_ppl -0.040349 0.023567 -0.113272
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.040862 -0.021712 0.114418
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029067 -0.010635 0.078751
+ 3 2 rho_elec -0.322529 0.175246 -0.904043
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.001005 0.001467 0.000525
+
+ Sum of total 0.000540 0.003040 0.002607
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344750795276
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00030470 -0.00090610 -0.00036268
+ 3 2 H -0.00100482 -0.00146742 -0.00052524
+ SUM OF ATOMIC FORCES -0.00070012 -0.00237352 -0.00088792 0.00262910
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000015617 -0.0000015617
+ Core density on regular grids: 7.9999997078 -0.0000002922
+ Total charge density on r-space grids: -0.0000018540
+ Total charge density g-space grids: -0.0000018540
+
+
+ Core Hamiltonian energy: 12.8271526108
+ Hartree energy: 17.9723381041
+ Exchange-correlation energy: -4.1281672658
+ Coulomb (electron-electron) energy: 17.5531382212
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8553E+00 0.1686E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.13386955 -17.1615670512 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016043 -0.0000016043
+ Core density on regular grids: 7.9999997078 -0.0000002922
+ Total charge density on r-space grids: -0.0000018965
+ Total charge density g-space grids: -0.0000018965
+
+
+ Core Hamiltonian energy: 12.8070853104
+ Hartree energy: 17.9788330192
+ Exchange-correlation energy: -4.1268027203
+ Coulomb (electron-electron) energy: 17.5439238074
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8569E+00 0.1576E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00966117 -17.1737748910 -1.22E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016555 -0.0000016555
+ Core density on regular grids: 7.9999997078 -0.0000002922
+ Total charge density on r-space grids: -0.0000019478
+ Total charge density g-space grids: -0.0000019478
+
+
+ Core Hamiltonian energy: 12.8261973388
+ Hartree energy: 17.9642965030
+ Exchange-correlation energy: -4.1292153080
+ Coulomb (electron-electron) energy: 17.5561001565
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8585E+00 0.1575E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00594804 -17.1716119666 2.16E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016512 -0.0000016512
+ Core density on regular grids: 7.9999997078 -0.0000002922
+ Total charge density on r-space grids: -0.0000019435
+ Total charge density g-space grids: -0.0000019435
+
+
+ Core Hamiltonian energy: 12.8004556057
+ Hartree energy: 17.9756479660
+ Exchange-correlation energy: -4.1271480839
+ Coulomb (electron-electron) energy: 17.5444080589
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8559E+00 0.1574E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00501011 -17.1839350126 -1.23E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016505 -0.0000016505
+ Core density on regular grids: 7.9999997078 -0.0000002922
+ Total charge density on r-space grids: -0.0000019427
+ Total charge density g-space grids: -0.0000019427
+
+
+ Core Hamiltonian energy: 12.8240169160
+ Hartree energy: 17.9744525233
+ Exchange-correlation energy: -4.1273313441
+ Coulomb (electron-electron) energy: 17.5454460750
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1574E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00065728 -17.1617524052 2.22E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016505 -0.0000016505
+ Core density on regular grids: 7.9999997078 -0.0000002922
+ Total charge density on r-space grids: -0.0000019428
+ Total charge density g-space grids: -0.0000019428
+
+
+ Core Hamiltonian energy: 12.8216113588
+ Hartree energy: 17.9743712257
+ Exchange-correlation energy: -4.1273169245
+ Coulomb (electron-electron) energy: 17.5453498430
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1574E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00015268 -17.1642248403 -2.47E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016505 -0.0000016505
+ Core density on regular grids: 7.9999997078 -0.0000002922
+ Total charge density on r-space grids: -0.0000019427
+ Total charge density g-space grids: -0.0000019427
+
+
+ Core Hamiltonian energy: 12.8215420784
+ Hartree energy: 17.9743420337
+ Exchange-correlation energy: -4.1273084025
+ Coulomb (electron-electron) energy: 17.5452980338
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1574E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00004198 -17.1643147907 -9.00E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016505 -0.0000016505
+ Core density on regular grids: 7.9999997078 -0.0000002922
+ Total charge density on r-space grids: -0.0000019427
+ Total charge density g-space grids: -0.0000019427
+
+
+ Core Hamiltonian energy: 12.8215136137
+ Hartree energy: 17.9743338409
+ Exchange-correlation energy: -4.1273043369
+ Coulomb (electron-electron) energy: 17.5452742509
+ Maximum deviation from MO S-orthonormality 0.6809E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1574E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00002149 -17.1643473827 -3.26E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016504 -0.0000016504
+ Core density on regular grids: 7.9999997078 -0.0000002922
+ Total charge density on r-space grids: -0.0000019427
+ Total charge density g-space grids: -0.0000019427
+
+
+ Core Hamiltonian energy: 12.8215117678
+ Hartree energy: 17.9743302864
+ Exchange-correlation energy: -4.1273021914
+ Coulomb (electron-electron) energy: 17.5452610225
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1574E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00000818 -17.1643506375 -3.25E-06
+
+ *** SCF run converged in 9 steps ***
+
+
+ Electronic density on regular grids: -8.0000016504 -0.0000016504
+ Core density on regular grids: 7.9999997078 -0.0000002922
+ Total charge density on r-space grids: -0.0000019427
+ Total charge density g-space grids: -0.0000019427
+
+ Overlap energy of the core charge distribution: 0.00000004558986
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82151176777914
+ Hartree energy: 17.97433028642682
+ Exchange-correlation energy: -4.12730219139964
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54526102249978
+
+ Total energy: -17.16435063751866
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_2.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.627718 -0.627718
+ 2 H 2 0.685858 0.314142
+ 3 H 2 0.686423 0.313577
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67536931326470
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476599 -0.476599
+ 2 H 2 0.763457 0.236543
+ 3 H 2 0.759944 0.240056
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.702903
+ 2 H 0.352185
+ 3 H 0.350716
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25266559 Y= 1.93124476 Z= -0.93210574 Total= 2.15925157
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90512845 -0.46944211 -0.32194709 -0.24910631
+ Fermi Energy [eV] : -6.778527
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016504 -0.0000016504
+ Core density on regular grids: 7.9999997078 -0.0000002922
+ Total charge density on r-space grids: -0.0000019427
+ Total charge density g-space grids: -0.0000019427
+
+
+ Core Hamiltonian energy: 12.8215102155
+ Hartree energy: 17.9743284451
+ Exchange-correlation energy: -4.1273004600
+ Coulomb (electron-electron) energy: 17.5452503544
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.033815 0.265529 -0.124188
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.085521 0.686386 -0.315972
+ 1 1 gth_ppl 0.016240 -0.132979 0.060295
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016033 0.131691 -0.059556
+ 1 1 core_overlap -0.000000 0.000001 -0.000000
+ 1 1 rho_core -0.182520 1.415969 -0.665343
+ 1 1 rho_elec 0.303195 -2.362388 1.110662
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.001546 0.004208 0.005898
+
+ 2 2 overlap -0.045231 -0.216702 -0.095562
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.131350 -0.579913 -0.283668
+ 2 2 gth_ppl 0.024202 0.110779 0.051774
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.025044 -0.111100 -0.054000
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.018653 -0.076963 -0.039148
+ 2 2 rho_elec 0.195179 0.870979 0.420313
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000897 -0.002920 -0.000291
+
+ 3 2 overlap 0.079046 -0.048827 0.219751
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.216871 -0.106473 0.599640
+ 3 2 gth_ppl -0.040443 0.022201 -0.112069
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.041077 -0.020591 0.113555
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.027527 -0.010048 0.074385
+ 3 2 rho_elec -0.324645 0.164837 -0.898182
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000567 0.001098 -0.002919
+
+ Sum of total 0.000082 0.002386 0.002687
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164352299703616
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00089674 0.00291991 0.00029105
+ 3 2 H 0.00056723 -0.00109789 0.00291944
+ SUM OF ATOMIC FORCES 0.00146397 0.00182202 0.00321048 0.00397117
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016864 -0.0000016864
+ Core density on regular grids: 7.9999997426 -0.0000002574
+ Total charge density on r-space grids: -0.0000019438
+ Total charge density g-space grids: -0.0000019438
+
+
+ Core Hamiltonian energy: 12.8195131749
+ Hartree energy: 17.9760476695
+ Exchange-correlation energy: -4.1266701138
+ Coulomb (electron-electron) energy: 17.5402312974
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8585E+00 0.1554E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.04824996 -17.1639997701 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016719 -0.0000016719
+ Core density on regular grids: 7.9999997426 -0.0000002574
+ Total charge density on r-space grids: -0.0000019293
+ Total charge density g-space grids: -0.0000019293
+
+
+ Core Hamiltonian energy: 12.8286287901
+ Hartree energy: 17.9724861887
+ Exchange-correlation energy: -4.1274070556
+ Coulomb (electron-electron) energy: 17.5450848755
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8584E+00 0.1572E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00397166 -17.1591825776 4.82E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016537 -0.0000016537
+ Core density on regular grids: 7.9999997426 -0.0000002574
+ Total charge density on r-space grids: -0.0000019111
+ Total charge density g-space grids: -0.0000019111
+
+
+ Core Hamiltonian energy: 12.8188188822
+ Hartree energy: 17.9788092545
+ Exchange-correlation energy: -4.1264198265
+ Coulomb (electron-electron) energy: 17.5400698218
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1572E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00250056 -17.1616821905 -2.50E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016553 -0.0000016553
+ Core density on regular grids: 7.9999997426 -0.0000002574
+ Total charge density on r-space grids: -0.0000019126
+ Total charge density g-space grids: -0.0000019126
+
+
+ Core Hamiltonian energy: 12.8297897991
+ Hartree energy: 17.9742698115
+ Exchange-correlation energy: -4.1272491891
+ Coulomb (electron-electron) energy: 17.5447715723
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8587E+00 0.1573E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00204121 -17.1560800792 5.60E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016556 -0.0000016556
+ Core density on regular grids: 7.9999997426 -0.0000002574
+ Total charge density on r-space grids: -0.0000019130
+ Total charge density g-space grids: -0.0000019130
+
+
+ Core Hamiltonian energy: 12.8203654685
+ Hartree energy: 17.9746025130
+ Exchange-correlation energy: -4.1272002332
+ Coulomb (electron-electron) energy: 17.5445193338
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1573E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00020231 -17.1651227524 -9.04E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016556 -0.0000016556
+ Core density on regular grids: 7.9999997426 -0.0000002574
+ Total charge density on r-space grids: -0.0000019130
+ Total charge density g-space grids: -0.0000019130
+
+
+ Core Hamiltonian energy: 12.8210062061
+ Hartree energy: 17.9746487503
+ Exchange-correlation energy: -4.1271999295
+ Coulomb (electron-electron) energy: 17.5445540938
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00004162 -17.1644354739 6.87E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016556 -0.0000016556
+ Core density on regular grids: 7.9999997426 -0.0000002574
+ Total charge density on r-space grids: -0.0000019130
+ Total charge density g-space grids: -0.0000019130
+
+
+ Core Hamiltonian energy: 12.8210503433
+ Hartree energy: 17.9746623856
+ Exchange-correlation energy: -4.1271994366
+ Coulomb (electron-electron) energy: 17.5445763558
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00001091 -17.1643772083 5.83E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016556 -0.0000016556
+ Core density on regular grids: 7.9999997426 -0.0000002574
+ Total charge density on r-space grids: -0.0000019130
+ Total charge density g-space grids: -0.0000019130
+
+
+ Core Hamiltonian energy: 12.8210622415
+ Hartree energy: 17.9746656479
+ Exchange-correlation energy: -4.1271986226
+ Coulomb (electron-electron) energy: 17.5445880163
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00000793 -17.1643612339 1.60E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -8.0000016556 -0.0000016556
+ Core density on regular grids: 7.9999997426 -0.0000002574
+ Total charge density on r-space grids: -0.0000019130
+ Total charge density g-space grids: -0.0000019130
+
+ Overlap energy of the core charge distribution: 0.00000004515717
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82106224146503
+ Hartree energy: 17.97466564791540
+ Exchange-correlation energy: -4.12719862255560
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54458801634678
+
+ Total energy: -17.16436123393284
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_2.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.627275 -0.627275
+ 2 H 2 0.686163 0.313837
+ 3 H 2 0.686562 0.313438
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67453703638170
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476744 -0.476744
+ 2 H 2 0.762741 0.237259
+ 3 H 2 0.760515 0.239485
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.702031
+ 2 H 0.351497
+ 3 H 0.350532
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25037622 Y= 1.93680432 Z= -0.92919083 Total= 2.16270544
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90526589 -0.46905677 -0.32235573 -0.24915793
+ Fermi Energy [eV] : -6.779932
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016556 -0.0000016556
+ Core density on regular grids: 7.9999997426 -0.0000002574
+ Total charge density on r-space grids: -0.0000019130
+ Total charge density g-space grids: -0.0000019130
+
+
+ Core Hamiltonian energy: 12.8210616654
+ Hartree energy: 17.9746688642
+ Exchange-correlation energy: -4.1271978481
+ Coulomb (electron-electron) energy: 17.5446000696
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.033868 0.266110 -0.124759
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.086293 0.687450 -0.319097
+ 1 1 gth_ppl 0.016482 -0.132944 0.061115
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016253 0.131375 -0.060281
+ 1 1 core_overlap -0.000000 0.000001 -0.000000
+ 1 1 rho_core -0.181989 1.417005 -0.665944
+ 1 1 rho_elec 0.302775 -2.366226 1.113183
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000854 0.002771 0.004217
+
+ 2 2 overlap -0.044875 -0.216308 -0.095289
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.130112 -0.578080 -0.282388
+ 2 2 gth_ppl 0.023927 0.110198 0.051440
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.024741 -0.110336 -0.053625
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.018222 -0.074999 -0.038665
+ 2 2 rho_elec 0.193368 0.868154 0.418504
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000656 -0.001371 -0.000023
+
+ 3 2 overlap 0.078743 -0.049802 0.220048
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.216405 -0.109370 0.601485
+ 3 2 gth_ppl -0.040408 0.022745 -0.112555
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.040994 -0.021039 0.113905
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.028163 -0.010247 0.076144
+ 3 2 rho_elec -0.323817 0.168991 -0.900560
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000079 0.001279 -0.001532
+
+ Sum of total 0.000278 0.002679 0.002661
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164357819318923
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00065581 0.00137140 0.00002327
+ 3 2 H -0.00007938 -0.00127898 0.00153207
+ SUM OF ATOMIC FORCES 0.00057643 0.00009243 0.00155534 0.00166129
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016574 -0.0000016574
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019157
+ Total charge density g-space grids: -0.0000019157
+
+
+ Core Hamiltonian energy: 12.8210287173
+ Hartree energy: 17.9747075487
+ Exchange-correlation energy: -4.1272026604
+ Coulomb (electron-electron) energy: 17.5445509293
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1572E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00294651 -17.1643568951 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016565 -0.0000016565
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019148
+ Total charge density g-space grids: -0.0000019148
+
+
+ Core Hamiltonian energy: 12.8214219240
+ Hartree energy: 17.9745465187
+ Exchange-correlation energy: -4.1272261323
+ Coulomb (electron-electron) energy: 17.5447266714
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00035415 -17.1641481903 2.09E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016554 -0.0000016554
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019137
+ Total charge density g-space grids: -0.0000019137
+
+
+ Core Hamiltonian energy: 12.8209408127
+ Hartree energy: 17.9748991340
+ Exchange-correlation energy: -4.1271576948
+ Coulomb (electron-electron) energy: 17.5443745389
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00015403 -17.1642082488 -6.01E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016555 -0.0000016555
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019138
+ Total charge density g-space grids: -0.0000019138
+
+
+ Core Hamiltonian energy: 12.8215672701
+ Hartree energy: 17.9746264451
+ Exchange-correlation energy: -4.1272064045
+ Coulomb (electron-electron) energy: 17.5446493681
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00012071 -17.1639031901 3.05E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016555 -0.0000016555
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019138
+ Total charge density g-space grids: -0.0000019138
+
+
+ Core Hamiltonian energy: 12.8210067485
+ Hartree energy: 17.9746580595
+ Exchange-correlation energy: -4.1272007139
+ Coulomb (electron-electron) energy: 17.5446168047
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00001802 -17.1644264066 -5.23E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016555 -0.0000016555
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019138
+ Total charge density g-space grids: -0.0000019138
+
+
+ Core Hamiltonian energy: 12.8210732301
+ Hartree energy: 17.9746586824
+ Exchange-correlation energy: -4.1272005998
+ Coulomb (electron-electron) energy: 17.5446164090
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00000192 -17.1643591881 6.72E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000016555 -0.0000016555
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019138
+ Total charge density g-space grids: -0.0000019138
+
+ Overlap energy of the core charge distribution: 0.00000004516714
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82107323008926
+ Hartree energy: 17.97465868239385
+ Exchange-correlation energy: -4.12720059978790
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54461640899944
+
+ Total energy: -17.16435918805248
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_2.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.627283 -0.627283
+ 2 H 2 0.686159 0.313841
+ 3 H 2 0.686558 0.313442
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67455865086386
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476739 -0.476739
+ 2 H 2 0.762762 0.237238
+ 3 H 2 0.760500 0.239500
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.702049
+ 2 H 0.351509
+ 3 H 0.350538
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25044334 Y= 1.93663225 Z= -0.92928396 Total= 2.16259914
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90526109 -0.46906584 -0.32234348 -0.24915522
+ Fermi Energy [eV] : -6.779858
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016555 -0.0000016555
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019138
+ Total charge density g-space grids: -0.0000019138
+
+
+ Core Hamiltonian energy: 12.8210735927
+ Hartree energy: 17.9746595229
+ Exchange-correlation energy: -4.1272004382
+ Coulomb (electron-electron) energy: 17.5446159114
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.033866 0.266094 -0.124744
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.086273 0.687422 -0.319014
+ 1 1 gth_ppl 0.016475 -0.132944 0.061093
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016247 0.131382 -0.060262
+ 1 1 core_overlap -0.000000 0.000001 -0.000000
+ 1 1 rho_core -0.182005 1.416976 -0.665932
+ 1 1 rho_elec 0.302789 -2.366122 1.113120
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000873 0.002809 0.004262
+
+ 2 2 overlap -0.044885 -0.216317 -0.095296
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.130144 -0.578128 -0.282422
+ 2 2 gth_ppl 0.023934 0.110213 0.051449
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.024749 -0.110355 -0.053634
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.018234 -0.075052 -0.038679
+ 2 2 rho_elec 0.193415 0.868227 0.418552
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000662 -0.001413 -0.000030
+
+ 3 2 overlap 0.078751 -0.049777 0.220040
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.216417 -0.109294 0.601436
+ 3 2 gth_ppl -0.040409 0.022731 -0.112542
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.040996 -0.021027 0.113896
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.028146 -0.010242 0.076097
+ 3 2 rho_elec -0.323839 0.168883 -0.900498
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000062 0.001275 -0.001569
+
+ Sum of total 0.000273 0.002671 0.002662
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164357823356635
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00066221 0.00141278 0.00003045
+ 3 2 H -0.00006229 -0.00127486 0.00156940
+ SUM OF ATOMIC FORCES 0.00059992 0.00013791 0.00159984 0.00171418
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016499 -0.0000016499
+ Core density on regular grids: 7.9999997412 -0.0000002588
+ Total charge density on r-space grids: -0.0000019087
+ Total charge density g-space grids: -0.0000019087
+
+
+ Core Hamiltonian energy: 12.8213564964
+ Hartree energy: 17.9744540552
+ Exchange-correlation energy: -4.1272674116
+ Coulomb (electron-electron) energy: 17.5452222387
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1578E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00802053 -17.1643473607 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016525 -0.0000016525
+ Core density on regular grids: 7.9999997412 -0.0000002588
+ Total charge density on r-space grids: -0.0000019113
+ Total charge density g-space grids: -0.0000019113
+
+
+ Core Hamiltonian energy: 12.8199040425
+ Hartree energy: 17.9750035587
+ Exchange-correlation energy: -4.1271593058
+ Coulomb (electron-electron) energy: 17.5444944867
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1573E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00075089 -17.1651422053 -7.95E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016557 -0.0000016557
+ Core density on regular grids: 7.9999997412 -0.0000002588
+ Total charge density on r-space grids: -0.0000019146
+ Total charge density g-space grids: -0.0000019146
+
+
+ Core Hamiltonian energy: 12.8214537128
+ Hartree energy: 17.9739425697
+ Exchange-correlation energy: -4.1273355504
+ Coulomb (electron-electron) energy: 17.5453898326
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00042236 -17.1648297687 3.12E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016555 -0.0000016555
+ Core density on regular grids: 7.9999997412 -0.0000002588
+ Total charge density on r-space grids: -0.0000019143
+ Total charge density g-space grids: -0.0000019143
+
+
+ Core Hamiltonian energy: 12.8195922088
+ Hartree energy: 17.9747311696
+ Exchange-correlation energy: -4.1271923425
+ Coulomb (electron-electron) energy: 17.5445790950
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1573E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00035232 -17.1657594648 -9.30E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016554 -0.0000016554
+ Core density on regular grids: 7.9999997412 -0.0000002588
+ Total charge density on r-space grids: -0.0000019143
+ Total charge density g-space grids: -0.0000019143
+
+
+ Core Hamiltonian energy: 12.8212253974
+ Hartree energy: 17.9746627001
+ Exchange-correlation energy: -4.1272029487
+ Coulomb (electron-electron) energy: 17.5446375046
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00004055 -17.1642053519 1.55E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016554 -0.0000016554
+ Core density on regular grids: 7.9999997412 -0.0000002588
+ Total charge density on r-space grids: -0.0000019143
+ Total charge density g-space grids: -0.0000019143
+
+
+ Core Hamiltonian energy: 12.8210885788
+ Hartree energy: 17.9746565936
+ Exchange-correlation energy: -4.1272025833
+ Coulomb (electron-electron) energy: 17.5446325010
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00000852 -17.1643479116 -1.43E-04
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000016554 -0.0000016554
+ Core density on regular grids: 7.9999997412 -0.0000002588
+ Total charge density on r-space grids: -0.0000019143
+ Total charge density g-space grids: -0.0000019143
+
+ Overlap energy of the core charge distribution: 0.00000004517292
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82108857879665
+ Hartree energy: 17.97465659363417
+ Exchange-correlation energy: -4.12720258330050
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54463250095737
+
+ Total energy: -17.16434791161160
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_2.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.627289 -0.627289
+ 2 H 2 0.686155 0.313845
+ 3 H 2 0.686556 0.313444
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67457382607063
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476736 -0.476736
+ 2 H 2 0.762774 0.237226
+ 3 H 2 0.760490 0.239510
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.702059
+ 2 H 0.351515
+ 3 H 0.350542
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25048377 Y= 1.93652863 Z= -0.92933952 Total= 2.16253490
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90525846 -0.46907116 -0.32233630 -0.24915368
+ Fermi Energy [eV] : -6.779816
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016554 -0.0000016554
+ Core density on regular grids: 7.9999997412 -0.0000002588
+ Total charge density on r-space grids: -0.0000019142
+ Total charge density g-space grids: -0.0000019142
+
+
+ Core Hamiltonian energy: 12.8210828164
+ Hartree energy: 17.9746521975
+ Exchange-correlation energy: -4.1272023352
+ Coulomb (electron-electron) energy: 17.5446270705
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.033865 0.266086 -0.124734
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.086261 0.687407 -0.318966
+ 1 1 gth_ppl 0.016472 -0.132945 0.061081
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016244 0.131387 -0.060251
+ 1 1 core_overlap -0.000000 0.000001 -0.000000
+ 1 1 rho_core -0.182014 1.416960 -0.665923
+ 1 1 rho_elec 0.302796 -2.366064 1.113082
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000883 0.002832 0.004288
+
+ 2 2 overlap -0.044890 -0.216324 -0.095301
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.130163 -0.578157 -0.282442
+ 2 2 gth_ppl 0.023938 0.110222 0.051454
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.024753 -0.110367 -0.053640
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.018240 -0.075082 -0.038686
+ 2 2 rho_elec 0.193443 0.868272 0.418581
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000666 -0.001437 -0.000035
+
+ 3 2 overlap 0.078755 -0.049762 0.220035
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.216424 -0.109250 0.601408
+ 3 2 gth_ppl -0.040410 0.022723 -0.112535
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.040997 -0.021020 0.113891
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.028136 -0.010239 0.076070
+ 3 2 rho_elec -0.323851 0.168822 -0.900460
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000052 0.001272 -0.001591
+
+ Sum of total 0.000270 0.002667 0.002663
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164357822016591
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00066592 0.00143680 0.00003468
+ 3 2 H -0.00005243 -0.00127247 0.00159089
+ SUM OF ATOMIC FORCES 0.00061349 0.00016433 0.00162557 0.00174523
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
+ *******************************************************************************
+
+ -------- Informations at step = 2 ------------
+ Optimization Method = CG
+ Total Energy = -17.1643578234
+ Real energy change = -0.0000130725
+ Decrease in energy = YES
+ Used time = 54.554
+
+ Convergence check :
+ Max. step size = 0.0084583772
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0041001011
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0014597313
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0007075880
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. in RMS gradients = YES
+ ---------------------------------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016572 -0.0000016572
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019155
+ Total charge density g-space grids: -0.0000019155
+
+
+ Core Hamiltonian energy: 12.8209944442
+ Hartree energy: 17.9747188526
+ Exchange-correlation energy: -4.1271795885
+ Coulomb (electron-electron) energy: 17.5444249825
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1572E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00252682 -17.1643567924 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016564 -0.0000016564
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019147
+ Total charge density g-space grids: -0.0000019147
+
+
+ Core Hamiltonian energy: 12.8214458783
+ Hartree energy: 17.9745468911
+ Exchange-correlation energy: -4.1272138432
+ Coulomb (electron-electron) energy: 17.5446558092
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00022895 -17.1641115745 2.45E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016554 -0.0000016554
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019137
+ Total charge density g-space grids: -0.0000019137
+
+
+ Core Hamiltonian energy: 12.8209568739
+ Hartree energy: 17.9748823816
+ Exchange-correlation energy: -4.1271587777
+ Coulomb (electron-electron) energy: 17.5443760029
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 3 Pulay/Diag. 0.50E+00 0.7 0.00013301 -17.1642100229 -9.84E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016555 -0.0000016555
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019138
+ Total charge density g-space grids: -0.0000019138
+
+
+ Core Hamiltonian energy: 12.8215420346
+ Hartree energy: 17.9746354587
+ Exchange-correlation energy: -4.1272036581
+ Coulomb (electron-electron) energy: 17.5446300755
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 4 Pulay/Diag. 0.50E+00 0.7 0.00011032 -17.1639166656 2.93E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016555 -0.0000016555
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019138
+ Total charge density g-space grids: -0.0000019138
+
+
+ Core Hamiltonian energy: 12.8210305585
+ Hartree energy: 17.9746561368
+ Exchange-correlation energy: -4.1272004601
+ Coulomb (electron-electron) energy: 17.5446127063
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 5 Pulay/Diag. 0.50E+00 0.7 0.00001229 -17.1644042656 -4.88E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016555 -0.0000016555
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019138
+ Total charge density g-space grids: -0.0000019138
+
+
+ Core Hamiltonian energy: 12.8210715610
+ Hartree energy: 17.9746581833
+ Exchange-correlation energy: -4.1272005056
+ Coulomb (electron-electron) energy: 17.5446142375
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00000255 -17.1643612620 4.30E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000016555 -0.0000016555
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019138
+ Total charge density g-space grids: -0.0000019138
+
+ Overlap energy of the core charge distribution: 0.00000004516714
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82107156098273
+ Hartree energy: 17.97465818333018
+ Exchange-correlation energy: -4.12720050558456
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54461423753081
+
+ Total energy: -17.16436126201934
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_2.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.627283 -0.627283
+ 2 H 2 0.686158 0.313842
+ 3 H 2 0.686558 0.313442
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67455853522465
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476739 -0.476739
+ 2 H 2 0.762762 0.237238
+ 3 H 2 0.760500 0.239500
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.702050
+ 2 H 0.351510
+ 3 H 0.350538
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25044313 Y= 1.93663424 Z= -0.92928232 Total= 2.16260019
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90526134 -0.46906609 -0.32234377 -0.24915549
+ Fermi Energy [eV] : -6.779866
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016555 -0.0000016555
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019138
+ Total charge density g-space grids: -0.0000019138
+
+
+ Core Hamiltonian energy: 12.8210734655
+ Hartree energy: 17.9746596454
+ Exchange-correlation energy: -4.1272004335
+ Coulomb (electron-electron) energy: 17.5446159202
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.033866 0.266094 -0.124744
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.086273 0.687422 -0.319014
+ 1 1 gth_ppl 0.016475 -0.132944 0.061093
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016247 0.131382 -0.060262
+ 1 1 core_overlap -0.000000 0.000001 -0.000000
+ 1 1 rho_core -0.182005 1.416977 -0.665931
+ 1 1 rho_elec 0.302789 -2.366122 1.113120
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000873 0.002809 0.004262
+
+ 2 2 overlap -0.044885 -0.216318 -0.095296
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.130144 -0.578128 -0.282422
+ 2 2 gth_ppl 0.023934 0.110213 0.051449
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.024749 -0.110355 -0.053634
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.018234 -0.075052 -0.038679
+ 2 2 rho_elec 0.193415 0.868227 0.418552
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000662 -0.001413 -0.000030
+
+ 3 2 overlap 0.078751 -0.049776 0.220040
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.216417 -0.109294 0.601436
+ 3 2 gth_ppl -0.040409 0.022731 -0.112542
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.040996 -0.021027 0.113896
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.028146 -0.010242 0.076097
+ 3 2 rho_elec -0.323839 0.168883 -0.900498
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000062 0.001275 -0.001569
+
+ Sum of total 0.000273 0.002671 0.002662
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164357823356227
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00066220 0.00141275 0.00003045
+ 3 2 H -0.00006233 -0.00127484 0.00156929
+ SUM OF ATOMIC FORCES 0.00059987 0.00013791 0.00159974 0.00171406
+
+
+ *************************************************************************
+ *** 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 ***
+
+ --------------------------
+ OPTIMIZATION STEP: 3
+ --------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016554 -0.0000016554
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019137
+ Total charge density g-space grids: -0.0000019137
+
+
+ Core Hamiltonian energy: 12.8210692744
+ Hartree energy: 17.9746637175
+ Exchange-correlation energy: -4.1272003120
+ Coulomb (electron-electron) energy: 17.5446207363
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00011612 -17.1643578208 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016554 -0.0000016554
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019137
+ Total charge density g-space grids: -0.0000019137
+
+
+ Core Hamiltonian energy: 12.8210599763
+ Hartree energy: 17.9746671286
+ Exchange-correlation energy: -4.1271994587
+ Coulomb (electron-electron) energy: 17.5446128504
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1573E+01
+ 2 Pulay/Diag. 0.50E+00 0.6 0.00000902 -17.1643628545 -5.03E-06
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -8.0000016554 -0.0000016554
+ Core density on regular grids: 7.9999997417 -0.0000002583
+ Total charge density on r-space grids: -0.0000019137
+ Total charge density g-space grids: -0.0000019137
+
+ Overlap energy of the core charge distribution: 0.00000004516714
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82105997632103
+ Hartree energy: 17.97466712860893
+ Exchange-correlation energy: -4.12719945867212
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54461285042951
+
+ Total energy: -17.16436285448985
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_3.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.627282 -0.627282
+ 2 H 2 0.686160 0.313840
+ 3 H 2 0.686557 0.313443
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67456585946559
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476738 -0.476738
+ 2 H 2 0.762763 0.237237
+ 3 H 2 0.760499 0.239501
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.702046
+ 2 H 0.351505
+ 3 H 0.350539
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25044808 Y= 1.93661534 Z= -0.92929309 Total= 2.16258846
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90526174 -0.46906644 -0.32234339 -0.24915566
+ Fermi Energy [eV] : -6.779870
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164362854489852
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016526 -0.0000016526
+ Core density on regular grids: 7.9999997123 -0.0000002877
+ Total charge density on r-space grids: -0.0000019404
+ Total charge density g-space grids: -0.0000019404
+
+
+ Core Hamiltonian energy: 12.8216067481
+ Hartree energy: 17.9742760979
+ Exchange-correlation energy: -4.1273602277
+ Coulomb (electron-electron) energy: 17.5455755279
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1572E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00461243 -17.1643678820 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016533 -0.0000016533
+ Core density on regular grids: 7.9999997123 -0.0000002877
+ Total charge density on r-space grids: -0.0000019411
+ Total charge density g-space grids: -0.0000019411
+
+
+ Core Hamiltonian energy: 12.8230691748
+ Hartree energy: 17.9737189178
+ Exchange-correlation energy: -4.1274698205
+ Coulomb (electron-electron) energy: 17.5462522543
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1574E+01
+ 2 Pulay/Diag. 0.50E+00 0.6 0.00040361 -17.1635722282 7.96E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016538 -0.0000016538
+ Core density on regular grids: 7.9999997123 -0.0000002877
+ Total charge density on r-space grids: -0.0000019415
+ Total charge density g-space grids: -0.0000019415
+
+
+ Core Hamiltonian energy: 12.8217274273
+ Hartree energy: 17.9741922006
+ Exchange-correlation energy: -4.1273978836
+ Coulomb (electron-electron) energy: 17.5458956172
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1574E+01
+ 3 Pulay/Diag. 0.50E+00 0.6 0.00019446 -17.1643687561 -7.97E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016539 -0.0000016539
+ Core density on regular grids: 7.9999997123 -0.0000002877
+ Total charge density on r-space grids: -0.0000019416
+ Total charge density g-space grids: -0.0000019416
+
+
+ Core Hamiltonian energy: 12.8225419226
+ Hartree energy: 17.9739299686
+ Exchange-correlation energy: -4.1274478344
+ Coulomb (electron-electron) energy: 17.5461775729
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1574E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00011950 -17.1638664436 5.02E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016539 -0.0000016539
+ Core density on regular grids: 7.9999997123 -0.0000002877
+ Total charge density on r-space grids: -0.0000019416
+ Total charge density g-space grids: -0.0000019416
+
+
+ Core Hamiltonian energy: 12.8220013111
+ Hartree energy: 17.9739401131
+ Exchange-correlation energy: -4.1274472470
+ Coulomb (electron-electron) energy: 17.5461770187
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1574E+01
+ 5 Pulay/Diag. 0.50E+00 0.7 0.00000776 -17.1643963231 -5.30E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016539 -0.0000016539
+ Core density on regular grids: 7.9999997123 -0.0000002877
+ Total charge density on r-space grids: -0.0000019416
+ Total charge density g-space grids: -0.0000019416
+
+ Overlap energy of the core charge distribution: 0.00000004552175
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82200131109412
+ Hartree energy: 17.97394011312325
+ Exchange-correlation energy: -4.12744724697198
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54617701865864
+
+ Total energy: -17.16439632314768
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_3.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.627796 -0.627796
+ 2 H 2 0.685946 0.314054
+ 3 H 2 0.686258 0.313742
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67604470424950
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476506 -0.476506
+ 2 H 2 0.762592 0.237408
+ 3 H 2 0.760901 0.239099
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.703126
+ 2 H 0.351925
+ 3 H 0.351199
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25213450 Y= 1.93131380 Z= -0.93066314 Total= 2.15862889
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90516141 -0.46956221 -0.32189110 -0.24911363
+ Fermi Energy [eV] : -6.778727
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164396323147685
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016520 -0.0000016520
+ Core density on regular grids: 7.9999996759 -0.0000003241
+ Total charge density on r-space grids: -0.0000019761
+ Total charge density g-space grids: -0.0000019761
+
+
+ Core Hamiltonian energy: 12.8236288955
+ Hartree energy: 17.9727415183
+ Exchange-correlation energy: -4.1278576534
+ Coulomb (electron-electron) energy: 17.5488161127
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1577E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00173076 -17.1643777394 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016517 -0.0000016517
+ Core density on regular grids: 7.9999996759 -0.0000003241
+ Total charge density on r-space grids: -0.0000019759
+ Total charge density g-space grids: -0.0000019759
+
+
+ Core Hamiltonian energy: 12.8231115359
+ Hartree energy: 17.9729363620
+ Exchange-correlation energy: -4.1278180737
+ Coulomb (electron-electron) energy: 17.5485715188
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00015096 -17.1646606755 -2.83E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016515 -0.0000016515
+ Core density on regular grids: 7.9999996759 -0.0000003241
+ Total charge density on r-space grids: -0.0000019757
+ Total charge density g-space grids: -0.0000019757
+
+
+ Core Hamiltonian energy: 12.8235785616
+ Hartree energy: 17.9727476811
+ Exchange-correlation energy: -4.1278459242
+ Coulomb (electron-electron) energy: 17.5487107797
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00008404 -17.1644101813 2.50E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016515 -0.0000016515
+ Core density on regular grids: 7.9999996759 -0.0000003241
+ Total charge density on r-space grids: -0.0000019756
+ Total charge density g-space grids: -0.0000019756
+
+
+ Core Hamiltonian energy: 12.8232457346
+ Hartree energy: 17.9728643244
+ Exchange-correlation energy: -4.1278238939
+ Coulomb (electron-electron) energy: 17.5485861892
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00005342 -17.1646043347 -1.94E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016515 -0.0000016515
+ Core density on regular grids: 7.9999996759 -0.0000003241
+ Total charge density on r-space grids: -0.0000019756
+ Total charge density g-space grids: -0.0000019756
+
+
+ Core Hamiltonian energy: 12.8234882855
+ Hartree energy: 17.9728599116
+ Exchange-correlation energy: -4.1278241655
+ Coulomb (electron-electron) energy: 17.5485867226
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00000379 -17.1643664682 2.38E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016515 -0.0000016515
+ Core density on regular grids: 7.9999996759 -0.0000003241
+ Total charge density on r-space grids: -0.0000019756
+ Total charge density g-space grids: -0.0000019756
+
+ Overlap energy of the core charge distribution: 0.00000004610784
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82348828553201
+ Hartree energy: 17.97285991155242
+ Exchange-correlation energy: -4.12782416552380
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54858672257665
+
+ Total energy: -17.16436646824638
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_3.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.628630 -0.628630
+ 2 H 2 0.685594 0.314406
+ 3 H 2 0.685776 0.314224
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67837760661346
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476141 -0.476141
+ 2 H 2 0.762320 0.237680
+ 3 H 2 0.761539 0.238461
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.704867
+ 2 H 0.352611
+ 3 H 0.352255
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25484854 Y= 1.92266751 Z= -0.93279360 Total= 2.15213894
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90498599 -0.47035322 -0.32115161 -0.24903992
+ Fermi Energy [eV] : -6.776721
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164366468246378
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016579 -0.0000016579
+ Core density on regular grids: 7.9999997123 -0.0000002877
+ Total charge density on r-space grids: -0.0000019456
+ Total charge density g-space grids: -0.0000019456
+
+
+ Core Hamiltonian energy: 12.8235144820
+ Hartree energy: 17.9727832695
+ Exchange-correlation energy: -4.1277453985
+ Coulomb (electron-electron) energy: 17.5482665219
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1583E+01
+ 1 Pulay/Diag. 0.50E+00 0.4 0.01629198 -17.1643381474 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016556 -0.0000016556
+ Core density on regular grids: 7.9999997123 -0.0000002877
+ Total charge density on r-space grids: -0.0000019434
+ Total charge density g-space grids: -0.0000019434
+
+
+ Core Hamiltonian energy: 12.8183930035
+ Hartree energy: 17.9747233090
+ Exchange-correlation energy: -4.1273678626
+ Coulomb (electron-electron) energy: 17.5459357265
+ Maximum deviation from MO S-orthonormality 0.3331E-14
+ Minimum/Maximum MO magnitude 0.8575E+00 0.1574E+01
+ 2 Pulay/Diag. 0.50E+00 0.6 0.00134289 -17.1671420505 -2.80E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016542 -0.0000016542
+ Core density on regular grids: 7.9999997123 -0.0000002877
+ Total charge density on r-space grids: -0.0000019419
+ Total charge density g-space grids: -0.0000019419
+
+
+ Core Hamiltonian energy: 12.8230459234
+ Hartree energy: 17.9731428901
+ Exchange-correlation energy: -4.1276116787
+ Coulomb (electron-electron) energy: 17.5471388965
+ Maximum deviation from MO S-orthonormality 0.2109E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1574E+01
+ 3 Pulay/Diag. 0.50E+00 0.7 0.00065009 -17.1643133656 2.83E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016538 -0.0000016538
+ Core density on regular grids: 7.9999997123 -0.0000002877
+ Total charge density on r-space grids: -0.0000019416
+ Total charge density g-space grids: -0.0000019416
+
+
+ Core Hamiltonian energy: 12.8203256123
+ Hartree energy: 17.9739978678
+ Exchange-correlation energy: -4.1274483602
+ Coulomb (electron-electron) energy: 17.5462173299
+ Maximum deviation from MO S-orthonormality 0.5551E-15
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1574E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00038072 -17.1660153805 -1.70E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016539 -0.0000016539
+ Core density on regular grids: 7.9999997123 -0.0000002877
+ Total charge density on r-space grids: -0.0000019416
+ Total charge density g-space grids: -0.0000019416
+
+
+ Core Hamiltonian energy: 12.8220829462
+ Hartree energy: 17.9739648708
+ Exchange-correlation energy: -4.1274496671
+ Coulomb (electron-electron) energy: 17.5462165332
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1574E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00002188 -17.1642923505 1.72E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016539 -0.0000016539
+ Core density on regular grids: 7.9999997123 -0.0000002877
+ Total charge density on r-space grids: -0.0000019416
+ Total charge density g-space grids: -0.0000019416
+
+
+ Core Hamiltonian energy: 12.8220380005
+ Hartree energy: 17.9739530098
+ Exchange-correlation energy: -4.1274487748
+ Coulomb (electron-electron) energy: 17.5462047032
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1574E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00000626 -17.1643482650 -5.59E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000016539 -0.0000016539
+ Core density on regular grids: 7.9999997123 -0.0000002877
+ Total charge density on r-space grids: -0.0000019416
+ Total charge density g-space grids: -0.0000019416
+
+ Overlap energy of the core charge distribution: 0.00000004552175
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82203800046754
+ Hartree energy: 17.97395300977971
+ Exchange-correlation energy: -4.12744877482767
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54620470322474
+
+ Total energy: -17.16434826497350
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_3.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.627794 -0.627794
+ 2 H 2 0.685947 0.314053
+ 3 H 2 0.686259 0.313741
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67605500213534
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476505 -0.476505
+ 2 H 2 0.762592 0.237408
+ 3 H 2 0.760903 0.239097
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.703115
+ 2 H 0.351923
+ 3 H 0.351190
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25212207 Y= 1.93129618 Z= -0.93062817 Total= 2.15859660
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90515849 -0.46955918 -0.32188689 -0.24911010
+ Fermi Energy [eV] : -6.778630
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016539 -0.0000016539
+ Core density on regular grids: 7.9999997123 -0.0000002877
+ Total charge density on r-space grids: -0.0000019416
+ Total charge density g-space grids: -0.0000019416
+
+
+ Core Hamiltonian energy: 12.8220253033
+ Hartree energy: 17.9739426184
+ Exchange-correlation energy: -4.1274480041
+ Coulomb (electron-electron) energy: 17.5461875107
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.034209 0.264948 -0.125202
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.087364 0.683787 -0.320692
+ 1 1 gth_ppl 0.016749 -0.132313 0.061599
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016565 0.131062 -0.060928
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.183986 1.413862 -0.669143
+ 1 1 rho_elec 0.305844 -2.358373 1.117501
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000469 0.002973 0.003135
+
+ 2 2 overlap -0.045255 -0.216224 -0.095204
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.131149 -0.577449 -0.282075
+ 2 2 gth_ppl 0.024109 0.110083 0.051354
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.024949 -0.110446 -0.053567
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.018283 -0.074596 -0.038057
+ 2 2 rho_elec 0.194939 0.867571 0.418060
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000590 -0.001063 0.000510
+
+ 3 2 overlap 0.079464 -0.048724 0.220406
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.218513 -0.106337 0.602767
+ 3 2 gth_ppl -0.040857 0.022230 -0.112953
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.041514 -0.020615 0.114495
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.028517 -0.010642 0.077003
+ 3 2 rho_elec -0.327019 0.164634 -0.902638
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000133 0.000546 -0.000920
+
+ Sum of total 0.000012 0.002456 0.002726
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164370582764302
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00059026 0.00106279 -0.00051045
+ 3 2 H -0.00013268 -0.00054556 0.00091965
+ SUM OF ATOMIC FORCES 0.00045757 0.00051723 0.00040920 0.00080271
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016459 -0.0000016459
+ Core density on regular grids: 7.9999996925 -0.0000003075
+ Total charge density on r-space grids: -0.0000019534
+ Total charge density g-space grids: -0.0000019534
+
+
+ Core Hamiltonian energy: 12.8204193668
+ Hartree energy: 17.9753187555
+ Exchange-correlation energy: -4.1271285413
+ Coulomb (electron-electron) energy: 17.5437995643
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1561E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.02780149 -17.1642809191 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016498 -0.0000016498
+ Core density on regular grids: 7.9999996925 -0.0000003075
+ Total charge density on r-space grids: -0.0000019572
+ Total charge density g-space grids: -0.0000019572
+
+
+ Core Hamiltonian energy: 12.8290154789
+ Hartree energy: 17.9720127164
+ Exchange-correlation energy: -4.1277780633
+ Coulomb (electron-electron) energy: 17.5478217867
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.8583E+00 0.1575E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00230834 -17.1596403680 4.64E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996925 -0.0000003075
+ Total charge density on r-space grids: -0.0000019597
+ Total charge density g-space grids: -0.0000019597
+
+
+ Core Hamiltonian energy: 12.8210052871
+ Hartree energy: 17.9747704681
+ Exchange-correlation energy: -4.1273604044
+ Coulomb (electron-electron) energy: 17.5457669967
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1575E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00111811 -17.1644751494 -4.83E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016529 -0.0000016529
+ Core density on regular grids: 7.9999996925 -0.0000003075
+ Total charge density on r-space grids: -0.0000019604
+ Total charge density g-space grids: -0.0000019604
+
+
+ Core Hamiltonian energy: 12.8256768774
+ Hartree energy: 17.9733004917
+ Exchange-correlation energy: -4.1276414391
+ Coulomb (electron-electron) energy: 17.5473534002
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1575E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00065338 -17.1615545701 2.92E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016528 -0.0000016528
+ Core density on regular grids: 7.9999996925 -0.0000003075
+ Total charge density on r-space grids: -0.0000019603
+ Total charge density g-space grids: -0.0000019603
+
+
+ Core Hamiltonian energy: 12.8226535140
+ Hartree energy: 17.9733585952
+ Exchange-correlation energy: -4.1276382756
+ Coulomb (electron-electron) energy: 17.5473543184
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1575E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00003859 -17.1645166665 -2.96E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016528 -0.0000016528
+ Core density on regular grids: 7.9999996925 -0.0000003075
+ Total charge density on r-space grids: -0.0000019603
+ Total charge density g-space grids: -0.0000019603
+
+
+ Core Hamiltonian energy: 12.8227316490
+ Hartree energy: 17.9733801508
+ Exchange-correlation energy: -4.1276388309
+ Coulomb (electron-electron) energy: 17.5473739195
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1575E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00001113 -17.1644175312 9.91E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016528 -0.0000016528
+ Core density on regular grids: 7.9999996925 -0.0000003075
+ Total charge density on r-space grids: -0.0000019603
+ Total charge density g-space grids: -0.0000019603
+
+
+ Core Hamiltonian energy: 12.8227544118
+ Hartree energy: 17.9733876625
+ Exchange-correlation energy: -4.1276392903
+ Coulomb (electron-electron) energy: 17.5473888617
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1575E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00000330 -17.1643877160 2.98E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000016528 -0.0000016528
+ Core density on regular grids: 7.9999996925 -0.0000003075
+ Total charge density on r-space grids: -0.0000019603
+ Total charge density g-space grids: -0.0000019603
+
+ Overlap energy of the core charge distribution: 0.00000004581312
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82275441182341
+ Hartree energy: 17.97338766253606
+ Exchange-correlation energy: -4.12763929025088
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54738886167826
+
+ Total energy: -17.16438771599313
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_3.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.628218 -0.628218
+ 2 H 2 0.685770 0.314230
+ 3 H 2 0.686012 0.313988
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67722598494530
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476324 -0.476324
+ 2 H 2 0.762455 0.237545
+ 3 H 2 0.761221 0.238779
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.704004
+ 2 H 0.352268
+ 3 H 0.351733
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25350016 Y= 1.92701162 Z= -0.93175878 Total= 2.15541424
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90507709 -0.46996059 -0.32152398 -0.24907918
+ Fermi Energy [eV] : -6.777789
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016528 -0.0000016528
+ Core density on regular grids: 7.9999996925 -0.0000003075
+ Total charge density on r-space grids: -0.0000019602
+ Total charge density g-space grids: -0.0000019602
+
+
+ Core Hamiltonian energy: 12.8227602879
+ Hartree energy: 17.9733935585
+ Exchange-correlation energy: -4.1276391783
+ Coulomb (electron-electron) energy: 17.5474072418
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.034484 0.264015 -0.125562
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.088242 0.680819 -0.322011
+ 1 1 gth_ppl 0.016969 -0.131796 0.061999
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016822 0.130795 -0.061459
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.185592 1.411327 -0.671719
+ 1 1 rho_elec 0.308314 -2.352061 1.120987
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000143 0.003099 0.002235
+
+ 2 2 overlap -0.045556 -0.216149 -0.095132
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.131961 -0.576895 -0.281794
+ 2 2 gth_ppl 0.024250 0.109976 0.051277
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.025111 -0.110519 -0.053511
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.018319 -0.074225 -0.037557
+ 2 2 rho_elec 0.196170 0.867031 0.417664
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000527 -0.000780 0.000947
+
+ 3 2 overlap 0.080040 -0.047866 0.220693
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.220202 -0.103924 0.603806
+ 3 2 gth_ppl -0.041219 0.021820 -0.113276
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.041934 -0.020276 0.114971
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.028803 -0.011004 0.077715
+ 3 2 rho_elec -0.329583 0.161162 -0.904315
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000178 -0.000088 -0.000407
+
+ Sum of total -0.000206 0.002231 0.002775
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164375831954100
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00052709 0.00077972 -0.00094699
+ 3 2 H -0.00017778 0.00008755 0.00040673
+ SUM OF ATOMIC FORCES 0.00034931 0.00086727 -0.00054026 0.00107984
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016572 -0.0000016572
+ Core density on regular grids: 7.9999996800 -0.0000003200
+ Total charge density on r-space grids: -0.0000019772
+ Total charge density g-space grids: -0.0000019772
+
+
+ Core Hamiltonian energy: 12.8249263762
+ Hartree energy: 17.9717396064
+ Exchange-correlation energy: -4.1281039719
+ Coulomb (electron-electron) energy: 17.5505983939
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8575E+00 0.1587E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.01978728 -17.1643284892 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016544 -0.0000016544
+ Core density on regular grids: 7.9999996800 -0.0000003200
+ Total charge density on r-space grids: -0.0000019744
+ Total charge density g-space grids: -0.0000019744
+
+
+ Core Hamiltonian energy: 12.8189841170
+ Hartree energy: 17.9739808920
+ Exchange-correlation energy: -4.1276635841
+ Coulomb (electron-electron) energy: 17.5478696260
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8574E+00 0.1576E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00160598 -17.1675890749 -3.26E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016525 -0.0000016525
+ Core density on regular grids: 7.9999996800 -0.0000003200
+ Total charge density on r-space grids: -0.0000019725
+ Total charge density g-space grids: -0.0000019725
+
+
+ Core Hamiltonian energy: 12.8243888172
+ Hartree energy: 17.9720314983
+ Exchange-correlation energy: -4.1279624346
+ Coulomb (electron-electron) energy: 17.5493456853
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1576E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00080388 -17.1644326190 3.16E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016521 -0.0000016521
+ Core density on regular grids: 7.9999996800 -0.0000003200
+ Total charge density on r-space grids: -0.0000019721
+ Total charge density g-space grids: -0.0000019721
+
+
+ Core Hamiltonian energy: 12.8210239598
+ Hartree energy: 17.9731277830
+ Exchange-correlation energy: -4.1277538593
+ Coulomb (electron-electron) energy: 17.5481684718
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8575E+00 0.1576E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00048815 -17.1664926165 -2.06E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996800 -0.0000003200
+ Total charge density on r-space grids: -0.0000019722
+ Total charge density g-space grids: -0.0000019722
+
+
+ Core Hamiltonian energy: 12.8232818816
+ Hartree energy: 17.9730867678
+ Exchange-correlation energy: -4.1277555820
+ Coulomb (electron-electron) energy: 17.5481684556
+ Maximum deviation from MO S-orthonormality 0.1654E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1576E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00002913 -17.1642774325 2.22E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996800 -0.0000003200
+ Total charge density on r-space grids: -0.0000019722
+ Total charge density g-space grids: -0.0000019722
+
+
+ Core Hamiltonian energy: 12.8232243062
+ Hartree energy: 17.9730717297
+ Exchange-correlation energy: -4.1277544413
+ Coulomb (electron-electron) energy: 17.5481536948
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00000752 -17.1643489054 -7.15E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996800 -0.0000003200
+ Total charge density on r-space grids: -0.0000019722
+ Total charge density g-space grids: -0.0000019722
+
+ Overlap energy of the core charge distribution: 0.00000004599331
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82322430615831
+ Hartree energy: 17.97307172966866
+ Exchange-correlation energy: -4.12775444129876
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54815369483275
+
+ Total energy: -17.16434890539333
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_3.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.628467 -0.628467
+ 2 H 2 0.685664 0.314336
+ 3 H 2 0.685869 0.314131
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67793805214825
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476209 -0.476209
+ 2 H 2 0.762373 0.237627
+ 3 H 2 0.761418 0.238582
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.704521
+ 2 H 0.352474
+ 3 H 0.352045
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25431619 Y= 1.92432927 Z= -0.93236594 Total= 2.15337551
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90501906 -0.47019832 -0.32129180 -0.24905186
+ Fermi Energy [eV] : -6.777046
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996800 -0.0000003200
+ Total charge density on r-space grids: -0.0000019722
+ Total charge density g-space grids: -0.0000019722
+
+
+ Core Hamiltonian energy: 12.8232083430
+ Hartree energy: 17.9730589312
+ Exchange-correlation energy: -4.1277534561
+ Coulomb (electron-electron) energy: 17.5481326699
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.034653 0.263437 -0.125778
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.088779 0.678991 -0.322807
+ 1 1 gth_ppl 0.017104 -0.131477 0.062241
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016979 0.130627 -0.061780
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.186574 1.409761 -0.673281
+ 1 1 rho_elec 0.309823 -2.348168 1.123092
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.000058 0.003172 0.001686
+
+ 2 2 overlap -0.045739 -0.216100 -0.095085
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.132456 -0.576554 -0.281619
+ 2 2 gth_ppl 0.024336 0.109910 0.051230
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.025211 -0.110562 -0.053477
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.018337 -0.073999 -0.037247
+ 2 2 rho_elec 0.196922 0.866700 0.417413
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000485 -0.000605 0.001215
+
+ 3 2 overlap 0.080392 -0.047338 0.220863
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.221235 -0.102437 0.604426
+ 3 2 gth_ppl -0.041439 0.021566 -0.113471
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042189 -0.020065 0.115257
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.028975 -0.011241 0.078147
+ 3 2 rho_elec -0.331151 0.159024 -0.905319
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000201 -0.000491 -0.000097
+
+ Sum of total -0.000343 0.002076 0.002804
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164376681917435
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00048534 0.00060470 -0.00121523
+ 3 2 H -0.00020094 0.00049104 0.00009684
+ SUM OF ATOMIC FORCES 0.00028440 0.00109574 -0.00111839 0.00159133
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016509 -0.0000016509
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019705
+ Total charge density g-space grids: -0.0000019705
+
+
+ Core Hamiltonian energy: 12.8227684823
+ Hartree energy: 17.9734054295
+ Exchange-correlation energy: -4.1276569337
+ Coulomb (electron-electron) energy: 17.5474495157
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1573E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00504734 -17.1643735218 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016516 -0.0000016516
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019712
+ Total charge density g-space grids: -0.0000019712
+
+
+ Core Hamiltonian energy: 12.8242990863
+ Hartree energy: 17.9728232994
+ Exchange-correlation energy: -4.1277725389
+ Coulomb (electron-electron) energy: 17.5481695834
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1576E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00041563 -17.1635406532 8.33E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016521 -0.0000016521
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019717
+ Total charge density g-space grids: -0.0000019717
+
+
+ Core Hamiltonian energy: 12.8228670386
+ Hartree energy: 17.9733405557
+ Exchange-correlation energy: -4.1276945762
+ Coulomb (electron-electron) energy: 17.5477871909
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01
+ 3 Pulay/Diag. 0.50E+00 0.6 0.00020829 -17.1643774819 -8.37E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019718
+ Total charge density g-space grids: -0.0000019718
+
+
+ Core Hamiltonian energy: 12.8237363979
+ Hartree energy: 17.9730610949
+ Exchange-correlation energy: -4.1277479266
+ Coulomb (electron-electron) energy: 17.5480878619
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1576E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00012226 -17.1638409337 5.37E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019718
+ Total charge density g-space grids: -0.0000019718
+
+
+ Core Hamiltonian energy: 12.8231624430
+ Hartree energy: 17.9730721750
+ Exchange-correlation energy: -4.1277473658
+ Coulomb (electron-electron) energy: 17.5480879745
+ Maximum deviation from MO S-orthonormality 0.3775E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00000678 -17.1644032478 -5.62E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019718
+ Total charge density g-space grids: -0.0000019718
+
+ Overlap energy of the core charge distribution: 0.00000004598490
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82316244295631
+ Hartree energy: 17.97307217501267
+ Exchange-correlation energy: -4.12774736584279
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54808797448666
+
+ Total energy: -17.16440324780374
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_3.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.628457 -0.628457
+ 2 H 2 0.685669 0.314331
+ 3 H 2 0.685874 0.314126
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67789400118304
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476216 -0.476216
+ 2 H 2 0.762377 0.237623
+ 3 H 2 0.761407 0.238593
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.704509
+ 2 H 0.352467
+ 3 H 0.352040
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25429235 Y= 1.92447352 Z= -0.93237747 Total= 2.15350660
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90502501 -0.47019062 -0.32130725 -0.24905704
+ Fermi Energy [eV] : -6.777187
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019718
+ Total charge density g-space grids: -0.0000019718
+
+
+ Core Hamiltonian energy: 12.8231773704
+ Hartree energy: 17.9730832252
+ Exchange-correlation energy: -4.1277467790
+ Coulomb (electron-electron) energy: 17.5480932161
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.034645 0.263465 -0.125767
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.088753 0.679075 -0.322768
+ 1 1 gth_ppl 0.017097 -0.131491 0.062229
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016972 0.130635 -0.061765
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.186530 1.409834 -0.673215
+ 1 1 rho_elec 0.309754 -2.348349 1.122999
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.000048 0.003169 0.001713
+
+ 2 2 overlap -0.045731 -0.216103 -0.095088
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.132433 -0.576570 -0.281629
+ 2 2 gth_ppl 0.024332 0.109913 0.051232
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.025206 -0.110560 -0.053479
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.018336 -0.074008 -0.037263
+ 2 2 rho_elec 0.196887 0.866714 0.417429
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000488 -0.000614 0.001202
+
+ 3 2 overlap 0.080375 -0.047362 0.220855
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.221186 -0.102506 0.604396
+ 3 2 gth_ppl -0.041429 0.021578 -0.113462
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042178 -0.020075 0.115244
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.028966 -0.011229 0.078126
+ 3 2 rho_elec -0.331077 0.159122 -0.905272
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000200 -0.000472 -0.000112
+
+ Sum of total -0.000336 0.002084 0.002803
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164376683335348
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00048762 0.00061372 -0.00120224
+ 3 2 H -0.00019977 0.00047172 0.00011177
+ SUM OF ATOMIC FORCES 0.00028785 0.00108545 -0.00109047 0.00156530
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016520 -0.0000016520
+ Core density on regular grids: 7.9999996808 -0.0000003192
+ Total charge density on r-space grids: -0.0000019712
+ Total charge density g-space grids: -0.0000019712
+
+
+ Core Hamiltonian energy: 12.8230449719
+ Hartree energy: 17.9731900650
+ Exchange-correlation energy: -4.1277210957
+ Coulomb (electron-electron) energy: 17.5479275258
+ Maximum deviation from MO S-orthonormality 0.2225E-15
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1575E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00100721 -17.1643765587 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016521 -0.0000016521
+ Core density on regular grids: 7.9999996808 -0.0000003192
+ Total charge density on r-space grids: -0.0000019713
+ Total charge density g-space grids: -0.0000019713
+
+
+ Core Hamiltonian energy: 12.8233901968
+ Hartree energy: 17.9730577053
+ Exchange-correlation energy: -4.1277460043
+ Coulomb (electron-electron) energy: 17.5480755593
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1576E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00008840 -17.1641886021 1.88E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996808 -0.0000003192
+ Total charge density on r-space grids: -0.0000019714
+ Total charge density g-space grids: -0.0000019714
+
+
+ Core Hamiltonian energy: 12.8231034743
+ Hartree energy: 17.9731410313
+ Exchange-correlation energy: -4.1277328345
+ Coulomb (electron-electron) energy: 17.5480076111
+ Maximum deviation from MO S-orthonormality 0.8509E-15
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01
+ 3 Pulay/Diag. 0.50E+00 0.6 0.00005032 -17.1643788289 -1.90E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996808 -0.0000003192
+ Total charge density on r-space grids: -0.0000019714
+ Total charge density g-space grids: -0.0000019714
+
+
+ Core Hamiltonian energy: 12.8232649181
+ Hartree energy: 17.9730904494
+ Exchange-correlation energy: -4.1277424567
+ Coulomb (electron-electron) energy: 17.5480624950
+ Maximum deviation from MO S-orthonormality 0.9992E-15
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1576E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00002576 -17.1642775891 1.01E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996808 -0.0000003192
+ Total charge density on r-space grids: -0.0000019714
+ Total charge density g-space grids: -0.0000019714
+
+
+ Core Hamiltonian energy: 12.8231586921
+ Hartree energy: 17.9730924537
+ Exchange-correlation energy: -4.1277423326
+ Coulomb (electron-electron) energy: 17.5480622723
+ Maximum deviation from MO S-orthonormality 0.3331E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00000235 -17.1643816868 -1.04E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996808 -0.0000003192
+ Total charge density on r-space grids: -0.0000019714
+ Total charge density g-space grids: -0.0000019714
+
+ Overlap energy of the core charge distribution: 0.00000004597658
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82315869207688
+ Hartree energy: 17.97309245368854
+ Exchange-correlation energy: -4.12774233258421
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54806227227495
+
+ Total energy: -17.16438168675704
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_3.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.628446 -0.628446
+ 2 H 2 0.685673 0.314327
+ 3 H 2 0.685881 0.314119
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67786708445961
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476221 -0.476221
+ 2 H 2 0.762380 0.237620
+ 3 H 2 0.761399 0.238601
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.704481
+ 2 H 0.352457
+ 3 H 0.352022
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25424865 Y= 1.92459265 Z= -0.93233235 Total= 2.15358836
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90502676 -0.47017872 -0.32131650 -0.24905713
+ Fermi Energy [eV] : -6.777189
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996808 -0.0000003192
+ Total charge density on r-space grids: -0.0000019714
+ Total charge density g-space grids: -0.0000019714
+
+
+ Core Hamiltonian energy: 12.8231619893
+ Hartree energy: 17.9730941583
+ Exchange-correlation energy: -4.1277423285
+ Coulomb (electron-electron) energy: 17.5480637203
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.034637 0.263492 -0.125758
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.088729 0.679160 -0.322733
+ 1 1 gth_ppl 0.017091 -0.131506 0.062218
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016964 0.130643 -0.061750
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.186483 1.409908 -0.673137
+ 1 1 rho_elec 0.309683 -2.348531 1.122897
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.000039 0.003165 0.001737
+
+ 2 2 overlap -0.045722 -0.216105 -0.095090
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.132410 -0.576585 -0.281636
+ 2 2 gth_ppl 0.024328 0.109916 0.051234
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.025201 -0.110558 -0.053480
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.018335 -0.074019 -0.037277
+ 2 2 rho_elec 0.196852 0.866730 0.417439
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000489 -0.000621 0.001190
+
+ 3 2 overlap 0.080359 -0.047387 0.220848
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.221139 -0.102574 0.604369
+ 3 2 gth_ppl -0.041419 0.021590 -0.113453
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042166 -0.020085 0.115231
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.028959 -0.011218 0.078106
+ 3 2 rho_elec -0.331005 0.159221 -0.905227
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000199 -0.000453 -0.000126
+
+ Sum of total -0.000330 0.002091 0.002802
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164376680781903
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00048945 0.00062133 -0.00119010
+ 3 2 H -0.00019891 0.00045315 0.00012553
+ SUM OF ATOMIC FORCES 0.00029054 0.00107447 -0.00106457 0.00154020
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
+ *******************************************************************************
+
+ -------- Informations at step = 3 ------------
+ Optimization Method = CG
+ Total Energy = -17.1643766833
+ Real energy change = -0.0000188600
+ Decrease in energy = YES
+ Used time = 45.733
+
+ Convergence check :
+ Max. step size = 0.0190351391
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0074837796
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0033936444
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0013342318
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016524 -0.0000016524
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019720
+ Total charge density g-space grids: -0.0000019720
+
+
+ Core Hamiltonian energy: 12.8232715754
+ Hartree energy: 17.9730064433
+ Exchange-correlation energy: -4.1277641365
+ Coulomb (electron-electron) energy: 17.5482035443
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00073233 -17.1643766177 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016523 -0.0000016523
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019719
+ Total charge density g-space grids: -0.0000019719
+
+
+ Core Hamiltonian energy: 12.8230075695
+ Hartree energy: 17.9731073661
+ Exchange-correlation energy: -4.1277449229
+ Coulomb (electron-electron) energy: 17.5480890823
+ Maximum deviation from MO S-orthonormality 0.3775E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00006716 -17.1645204872 -1.44E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019718
+ Total charge density g-space grids: -0.0000019718
+
+
+ Core Hamiltonian energy: 12.8232289860
+ Hartree energy: 17.9730439807
+ Exchange-correlation energy: -4.1277547074
+ Coulomb (electron-electron) energy: 17.5481391527
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1576E+01
+ 3 Pulay/Diag. 0.50E+00 0.6 0.00003656 -17.1643722406 1.48E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019718
+ Total charge density g-space grids: -0.0000019718
+
+
+ Core Hamiltonian energy: 12.8231088266
+ Hartree energy: 17.9730808451
+ Exchange-correlation energy: -4.1277476500
+ Coulomb (electron-electron) energy: 17.5480989366
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00001889 -17.1644484783 -7.62E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019718
+ Total charge density g-space grids: -0.0000019718
+
+
+ Core Hamiltonian energy: 12.8231861834
+ Hartree energy: 17.9730793019
+ Exchange-correlation energy: -4.1277477382
+ Coulomb (electron-electron) energy: 17.5480990695
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00000172 -17.1643727528 7.57E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019718
+ Total charge density g-space grids: -0.0000019718
+
+ Overlap energy of the core charge distribution: 0.00000004598490
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82318618339515
+ Hartree energy: 17.97307930185151
+ Exchange-correlation energy: -4.12774773815795
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54809906953182
+
+ Total energy: -17.16437275284122
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_3.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.628458 -0.628458
+ 2 H 2 0.685668 0.314332
+ 3 H 2 0.685874 0.314126
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67790114791755
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476216 -0.476216
+ 2 H 2 0.762376 0.237624
+ 3 H 2 0.761408 0.238592
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.704505
+ 2 H 0.352467
+ 3 H 0.352036
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25428611 Y= 1.92447012 Z= -0.93236001 Total= 2.15349526
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90502383 -0.47018941 -0.32130556 -0.24905564
+ Fermi Energy [eV] : -6.777149
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019718
+ Total charge density g-space grids: -0.0000019718
+
+
+ Core Hamiltonian energy: 12.8231836823
+ Hartree energy: 17.9730778786
+ Exchange-correlation energy: -4.1277477444
+ Coulomb (electron-electron) energy: 17.5480979949
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.034645 0.263465 -0.125768
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.088753 0.679075 -0.322769
+ 1 1 gth_ppl 0.017097 -0.131492 0.062229
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016972 0.130635 -0.061765
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.186528 1.409837 -0.673208
+ 1 1 rho_elec 0.309753 -2.348352 1.122993
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.000049 0.003169 0.001712
+
+ 2 2 overlap -0.045731 -0.216103 -0.095087
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.132433 -0.576570 -0.281628
+ 2 2 gth_ppl 0.024332 0.109913 0.051232
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.025206 -0.110560 -0.053479
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.018336 -0.074009 -0.037263
+ 2 2 rho_elec 0.196887 0.866715 0.417427
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000487 -0.000613 0.001202
+
+ 3 2 overlap 0.080376 -0.047362 0.220855
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.221187 -0.102506 0.604397
+ 3 2 gth_ppl -0.041429 0.021578 -0.113462
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042178 -0.020075 0.115244
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.028966 -0.011229 0.078126
+ 3 2 rho_elec -0.331078 0.159122 -0.905272
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000200 -0.000472 -0.000111
+
+ Sum of total -0.000336 0.002084 0.002803
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164376683342120
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00048746 0.00061315 -0.00120248
+ 3 2 H -0.00019989 0.00047191 0.00011138
+ SUM OF ATOMIC FORCES 0.00028757 0.00108506 -0.00109110 0.00156543
+
+
+ *************************************************************************
+ *** 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 ***
+
+ --------------------------
+ OPTIMIZATION STEP: 4
+ --------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019718
+ Total charge density g-space grids: -0.0000019718
+
+
+ Core Hamiltonian energy: 12.8231864155
+ Hartree energy: 17.9730763771
+ Exchange-correlation energy: -4.1277489732
+ Coulomb (electron-electron) energy: 17.5481105684
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00015035 -17.1643766806 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019718
+ Total charge density g-space grids: -0.0000019718
+
+
+ Core Hamiltonian energy: 12.8231571133
+ Hartree energy: 17.9730873888
+ Exchange-correlation energy: -4.1277466455
+ Coulomb (electron-electron) energy: 17.5480944916
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1576E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00000948 -17.1643926433 -1.60E-05
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999996804 -0.0000003196
+ Total charge density on r-space grids: -0.0000019718
+ Total charge density g-space grids: -0.0000019718
+
+ Overlap energy of the core charge distribution: 0.00000004598490
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82315711332945
+ Hartree energy: 17.97308738875926
+ Exchange-correlation energy: -4.12774664546193
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54809449161336
+
+ Total energy: -17.16439264330315
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_4.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.628458 -0.628458
+ 2 H 2 0.685668 0.314332
+ 3 H 2 0.685874 0.314126
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67791014116608
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476216 -0.476216
+ 2 H 2 0.762376 0.237624
+ 3 H 2 0.761408 0.238592
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.704503
+ 2 H 0.352467
+ 3 H 0.352035
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25428371 Y= 1.92446736 Z= -0.93235324 Total= 2.15348958
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90502453 -0.47019002 -0.32130569 -0.24905630
+ Fermi Energy [eV] : -6.777167
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164392643303152
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016529 -0.0000016529
+ Core density on regular grids: 7.9999996667 -0.0000003333
+ Total charge density on r-space grids: -0.0000019862
+ Total charge density g-space grids: -0.0000019862
+
+
+ Core Hamiltonian energy: 12.8226535963
+ Hartree energy: 17.9734079577
+ Exchange-correlation energy: -4.1275621685
+ Coulomb (electron-electron) energy: 17.5469446813
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1577E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00979991 -17.1643911150 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016538 -0.0000016538
+ Core density on regular grids: 7.9999996667 -0.0000003333
+ Total charge density on r-space grids: -0.0000019871
+ Total charge density g-space grids: -0.0000019871
+
+
+ Core Hamiltonian energy: 12.8206506512
+ Hartree energy: 17.9741682741
+ Exchange-correlation energy: -4.1274150557
+ Coulomb (electron-electron) energy: 17.5460648647
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1575E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00049919 -17.1654866309 -1.10E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016552 -0.0000016552
+ Core density on regular grids: 7.9999996667 -0.0000003333
+ Total charge density on r-space grids: -0.0000019885
+ Total charge density g-space grids: -0.0000019885
+
+
+ Core Hamiltonian energy: 12.8223726094
+ Hartree energy: 17.9733859331
+ Exchange-correlation energy: -4.1275404497
+ Coulomb (electron-electron) energy: 17.5467328451
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1574E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00034571 -17.1646724077 8.14E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016550 -0.0000016550
+ Core density on regular grids: 7.9999996667 -0.0000003333
+ Total charge density on r-space grids: -0.0000019883
+ Total charge density g-space grids: -0.0000019883
+
+
+ Core Hamiltonian energy: 12.8208765988
+ Hartree energy: 17.9739396012
+ Exchange-correlation energy: -4.1274384407
+ Coulomb (electron-electron) energy: 17.5461539502
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1574E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00024874 -17.1655127411 -8.40E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016550 -0.0000016550
+ Core density on regular grids: 7.9999996667 -0.0000003333
+ Total charge density on r-space grids: -0.0000019883
+ Total charge density g-space grids: -0.0000019883
+
+
+ Core Hamiltonian energy: 12.8220297671
+ Hartree energy: 17.9739270321
+ Exchange-correlation energy: -4.1274391139
+ Coulomb (electron-electron) energy: 17.5461547753
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1574E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00001016 -17.1643728152 1.14E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016550 -0.0000016550
+ Core density on regular grids: 7.9999996667 -0.0000003333
+ Total charge density on r-space grids: -0.0000019883
+ Total charge density g-space grids: -0.0000019883
+
+
+ Core Hamiltonian energy: 12.8220107996
+ Hartree energy: 17.9739235841
+ Exchange-correlation energy: -4.1274387869
+ Coulomb (electron-electron) energy: 17.5461506310
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1574E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00000259 -17.1643949037 -2.21E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000016550 -0.0000016550
+ Core density on regular grids: 7.9999996667 -0.0000003333
+ Total charge density on r-space grids: -0.0000019883
+ Total charge density g-space grids: -0.0000019883
+
+ Overlap energy of the core charge distribution: 0.00000004539466
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82201079961866
+ Hartree energy: 17.97392358413815
+ Exchange-correlation energy: -4.12743878691971
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54615063098563
+
+ Total energy: -17.16439490368307
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_4.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.627951 -0.627951
+ 2 H 2 0.685976 0.314024
+ 3 H 2 0.686073 0.313927
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67612694747589
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476494 -0.476494
+ 2 H 2 0.761835 0.238165
+ 3 H 2 0.761671 0.238329
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.703386
+ 2 H 0.351744
+ 3 H 0.351640
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25270094 Y= 1.92467631 Z= -0.94203868 Total= 2.15770099
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90509163 -0.46967368 -0.32175174 -0.24909268
+ Fermi Energy [eV] : -6.778156
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164394903683075
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016604 -0.0000016604
+ Core density on regular grids: 7.9999996190 -0.0000003810
+ Total charge density on r-space grids: -0.0000020414
+ Total charge density g-space grids: -0.0000020414
+
+
+ Core Hamiltonian energy: 12.8196021985
+ Hartree energy: 17.9756729302
+ Exchange-correlation energy: -4.1268173177
+ Coulomb (electron-electron) energy: 17.5421924508
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00371027 -17.1644326905 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016602 -0.0000016602
+ Core density on regular grids: 7.9999996190 -0.0000003810
+ Total charge density on r-space grids: -0.0000020412
+ Total charge density g-space grids: -0.0000020412
+
+
+ Core Hamiltonian energy: 12.8204482408
+ Hartree energy: 17.9753432534
+ Exchange-correlation energy: -4.1268768810
+ Coulomb (electron-electron) energy: 17.5425637739
+ Maximum deviation from MO S-orthonormality 0.2887E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00020933 -17.1639758883 4.57E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016598 -0.0000016598
+ Core density on regular grids: 7.9999996190 -0.0000003810
+ Total charge density on r-space grids: -0.0000020409
+ Total charge density g-space grids: -0.0000020409
+
+
+ Core Hamiltonian energy: 12.8196292960
+ Hartree energy: 17.9756668710
+ Exchange-correlation energy: -4.1268204584
+ Coulomb (electron-electron) energy: 17.5422745227
+ Maximum deviation from MO S-orthonormality 0.5551E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1572E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00011941 -17.1644147929 -4.39E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016599 -0.0000016599
+ Core density on regular grids: 7.9999996190 -0.0000003810
+ Total charge density on r-space grids: -0.0000020409
+ Total charge density g-space grids: -0.0000020409
+
+
+ Core Hamiltonian energy: 12.8201895172
+ Hartree energy: 17.9754814892
+ Exchange-correlation energy: -4.1268544420
+ Coulomb (electron-electron) energy: 17.5424658044
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00007827 -17.1640739371 3.41E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016599 -0.0000016599
+ Core density on regular grids: 7.9999996190 -0.0000003810
+ Total charge density on r-space grids: -0.0000020409
+ Total charge density g-space grids: -0.0000020409
+
+
+ Core Hamiltonian energy: 12.8198144735
+ Hartree energy: 17.9754863337
+ Exchange-correlation energy: -4.1268539363
+ Coulomb (electron-electron) energy: 17.5424639183
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00000191 -17.1644436306 -3.70E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016599 -0.0000016599
+ Core density on regular grids: 7.9999996190 -0.0000003810
+ Total charge density on r-space grids: -0.0000020409
+ Total charge density g-space grids: -0.0000020409
+
+ Overlap energy of the core charge distribution: 0.00000004440458
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81981447354344
+ Hartree energy: 17.97548633372390
+ Exchange-correlation energy: -4.12685393631833
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54246391831258
+
+ Total energy: -17.16444363056124
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_4.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.627155 -0.627155
+ 2 H 2 0.686469 0.313531
+ 3 H 2 0.686376 0.313624
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.722 0.278
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67291524190153
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476994 -0.476994
+ 2 H 2 0.760907 0.239093
+ 3 H 2 0.762099 0.237901
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.701578
+ 2 H 0.350563
+ 3 H 0.351012
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.25019679 Y= 1.92490122 Z= -0.95767118 Total= 2.16448082
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90516389 -0.46881553 -0.32246078 -0.24914590
+ Fermi Energy [eV] : -6.779605
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164443630561237
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016654 -0.0000016654
+ Core density on regular grids: 7.9999995296 -0.0000004704
+ Total charge density on r-space grids: -0.0000021358
+ Total charge density g-space grids: -0.0000021358
+
+
+ Core Hamiltonian energy: 12.8164634879
+ Hartree energy: 17.9778452501
+ Exchange-correlation energy: -4.1258663937
+ Coulomb (electron-electron) energy: 17.5362183464
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00803057 -17.1644481588 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016662 -0.0000016662
+ Core density on regular grids: 7.9999995296 -0.0000004704
+ Total charge density on r-space grids: -0.0000021366
+ Total charge density g-space grids: -0.0000021366
+
+
+ Core Hamiltonian energy: 12.8139876553
+ Hartree energy: 17.9787842377
+ Exchange-correlation energy: -4.1256828856
+ Coulomb (electron-electron) energy: 17.5351553696
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1568E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00049761 -17.1658014958 -1.35E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016675 -0.0000016675
+ Core density on regular grids: 7.9999995296 -0.0000004704
+ Total charge density on r-space grids: -0.0000021379
+ Total charge density g-space grids: -0.0000021379
+
+
+ Core Hamiltonian energy: 12.8159854375
+ Hartree energy: 17.9781568873
+ Exchange-correlation energy: -4.1257759159
+ Coulomb (electron-electron) energy: 17.5356613406
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8582E+00 0.1568E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00033142 -17.1645240943 1.28E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016674 -0.0000016674
+ Core density on regular grids: 7.9999995296 -0.0000004704
+ Total charge density on r-space grids: -0.0000021377
+ Total charge density g-space grids: -0.0000021377
+
+
+ Core Hamiltonian energy: 12.8147258388
+ Hartree energy: 17.9785707783
+ Exchange-correlation energy: -4.1256977594
+ Coulomb (electron-electron) energy: 17.5352158782
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1568E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00019375 -17.1652916455 -7.68E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016674 -0.0000016674
+ Core density on regular grids: 7.9999995296 -0.0000004704
+ Total charge density on r-space grids: -0.0000021377
+ Total charge density g-space grids: -0.0000021377
+
+
+ Core Hamiltonian energy: 12.8156045188
+ Hartree energy: 17.9785595149
+ Exchange-correlation energy: -4.1256979826
+ Coulomb (electron-electron) energy: 17.5352137787
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.8582E+00 0.1568E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00001080 -17.1644244520 8.67E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016674 -0.0000016674
+ Core density on regular grids: 7.9999995296 -0.0000004704
+ Total charge density on r-space grids: -0.0000021377
+ Total charge density g-space grids: -0.0000021377
+
+
+ Core Hamiltonian energy: 12.8155864579
+ Hartree energy: 17.9785548791
+ Exchange-correlation energy: -4.1256975685
+ Coulomb (electron-electron) energy: 17.5352083495
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8582E+00 0.1568E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00000248 -17.1644467347 -2.23E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000016674 -0.0000016674
+ Core density on regular grids: 7.9999995296 -0.0000004704
+ Total charge density on r-space grids: -0.0000021377
+ Total charge density g-space grids: -0.0000021377
+
+ Overlap energy of the core charge distribution: 0.00000004276685
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81558645785388
+ Hartree energy: 17.97855487905793
+ Exchange-correlation energy: -4.12569756846286
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.53520834948520
+
+ Total energy: -17.16444673469903
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_4.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.625902 -0.625902
+ 2 H 2 0.687277 0.312723
+ 3 H 2 0.686821 0.313179
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.722 0.278
+ 3 H 2 1.000 0.724 0.276
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.66687271075168
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477914 -0.477914
+ 2 H 2 0.759288 0.240712
+ 3 H 2 0.762798 0.237202
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.698625
+ 2 H 0.348596
+ 3 H 0.350026
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24632863 Y= 1.92484249 Z= -0.98290840 Total= 2.17527132
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90517263 -0.46736264 -0.32356458 -0.24920384
+ Fermi Energy [eV] : -6.781181
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164446734699034
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016747 -0.0000016747
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000021077
+ Total charge density g-space grids: -0.0000021077
+
+
+ Core Hamiltonian energy: 12.8133798215
+ Hartree energy: 17.9806639056
+ Exchange-correlation energy: -4.1253824617
+ Coulomb (electron-electron) energy: 17.5333264453
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8582E+00 0.1559E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.04610639 -17.1642292369 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016703 -0.0000016703
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000021034
+ Total charge density g-space grids: -0.0000021034
+
+
+ Core Hamiltonian energy: 12.8264132381
+ Hartree energy: 17.9756241603
+ Exchange-correlation energy: -4.1263705953
+ Coulomb (electron-electron) energy: 17.5391107699
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8588E+00 0.1570E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00278904 -17.1572236993 7.01E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016633 -0.0000016633
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000020963
+ Total charge density g-space grids: -0.0000020963
+
+
+ Core Hamiltonian energy: 12.8154129889
+ Hartree energy: 17.9792731172
+ Exchange-correlation energy: -4.1258291414
+ Coulomb (electron-electron) energy: 17.5362034491
+ Maximum deviation from MO S-orthonormality 0.9615E-15
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1570E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00177151 -17.1640335377 -6.81E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016640 -0.0000016640
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000020970
+ Total charge density g-space grids: -0.0000020970
+
+
+ Core Hamiltonian energy: 12.8224753456
+ Hartree energy: 17.9769348021
+ Exchange-correlation energy: -4.1262697360
+ Coulomb (electron-electron) energy: 17.5387115623
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8585E+00 0.1570E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00108280 -17.1597500906 4.28E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000020971
+ Total charge density g-space grids: -0.0000020971
+
+
+ Core Hamiltonian energy: 12.8175386483
+ Hartree energy: 17.9769983181
+ Exchange-correlation energy: -4.1262674997
+ Coulomb (electron-electron) energy: 17.5387219660
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00005700 -17.1646210357 -4.87E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000020971
+ Total charge density g-space grids: -0.0000020971
+
+
+ Core Hamiltonian energy: 12.8176350940
+ Hartree energy: 17.9770234889
+ Exchange-correlation energy: -4.1262686747
+ Coulomb (electron-electron) energy: 17.5387492988
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00001423 -17.1645005942 1.20E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000020971
+ Total charge density g-space grids: -0.0000020971
+
+
+ Core Hamiltonian energy: 12.8176605374
+ Hartree energy: 17.9770323612
+ Exchange-correlation energy: -4.1262693499
+ Coulomb (electron-electron) energy: 17.5387686056
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00000338 -17.1644669537 3.36E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000020971
+ Total charge density g-space grids: -0.0000020971
+
+ Overlap energy of the core charge distribution: 0.00000004353221
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81766053739064
+ Hartree energy: 17.97703236120426
+ Exchange-correlation energy: -4.12626934990444
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.53876860564427
+
+ Total energy: -17.16446695369218
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_4.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626487 -0.626487
+ 2 H 2 0.686895 0.313105
+ 3 H 2 0.686618 0.313382
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.722 0.278
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.66982274615331
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477470 -0.477470
+ 2 H 2 0.760060 0.239940
+ 3 H 2 0.762470 0.237530
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700015
+ 2 H 0.349530
+ 3 H 0.350483
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24810235 Y= 1.92496390 Z= -0.97113166 Total= 2.17028512
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90518771 -0.46805341 -0.32305949 -0.24918420
+ Fermi Energy [eV] : -6.780647
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164466953692177
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 5 ***
+ *******************************************************************************
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016517 -0.0000016517
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000020847
+ Total charge density g-space grids: -0.0000020847
+
+
+ Core Hamiltonian energy: 12.8231064431
+ Hartree energy: 17.9728915383
+ Exchange-correlation energy: -4.1272532079
+ Coulomb (electron-electron) energy: 17.5447254322
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8575E+00 0.1587E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.05345275 -17.1641457289 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016568 -0.0000016568
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000020898
+ Total charge density g-space grids: -0.0000020898
+
+
+ Core Hamiltonian energy: 12.8083556653
+ Hartree energy: 17.9783918683
+ Exchange-correlation energy: -4.1261824355
+ Coulomb (electron-electron) energy: 17.5385160979
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8573E+00 0.1570E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00308584 -17.1723254042 -8.18E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016651 -0.0000016651
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000020981
+ Total charge density g-space grids: -0.0000020981
+
+
+ Core Hamiltonian energy: 12.8200596693
+ Hartree energy: 17.9742646124
+ Exchange-correlation energy: -4.1268149824
+ Coulomb (electron-electron) energy: 17.5419610079
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8583E+00 0.1570E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00216252 -17.1653812031 6.94E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016643 -0.0000016643
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000020973
+ Total charge density g-space grids: -0.0000020973
+
+
+ Core Hamiltonian energy: 12.8117255597
+ Hartree energy: 17.9771548229
+ Exchange-correlation energy: -4.1262741492
+ Coulomb (electron-electron) energy: 17.5388830881
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8575E+00 0.1570E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00133505 -17.1702842690 -4.90E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000020971
+ Total charge density g-space grids: -0.0000020971
+
+
+ Core Hamiltonian energy: 12.8178228506
+ Hartree energy: 17.9770811394
+ Exchange-correlation energy: -4.1262760921
+ Coulomb (electron-electron) energy: 17.5388762811
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00007001 -17.1642626046 6.02E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000020971
+ Total charge density g-space grids: -0.0000020971
+
+
+ Core Hamiltonian energy: 12.8177045585
+ Hartree energy: 17.9770542784
+ Exchange-correlation energy: -4.1262731695
+ Coulomb (electron-electron) energy: 17.5388438157
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00001507 -17.1644048349 -1.42E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000020971
+ Total charge density g-space grids: -0.0000020971
+
+
+ Core Hamiltonian energy: 12.8176770838
+ Hartree energy: 17.9770446614
+ Exchange-correlation energy: -4.1262713031
+ Coulomb (electron-electron) energy: 17.5388218410
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00000399 -17.1644400604 -3.52E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000020971
+ Total charge density g-space grids: -0.0000020971
+
+ Overlap energy of the core charge distribution: 0.00000004353221
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81767708379763
+ Hartree energy: 17.97704466136170
+ Exchange-correlation energy: -4.12627130314211
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.53882184097849
+
+ Total energy: -17.16444006036541
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_4.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626477 -0.626477
+ 2 H 2 0.686902 0.313098
+ 3 H 2 0.686621 0.313379
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.722 0.278
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.66982495192762
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477465 -0.477465
+ 2 H 2 0.760064 0.239936
+ 3 H 2 0.762471 0.237529
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.699997
+ 2 H 0.349514
+ 3 H 0.350481
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24811128 Y= 1.92489429 Z= -0.97114603 Total= 2.17023083
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90518170 -0.46804739 -0.32305203 -0.24917733
+ Fermi Energy [eV] : -6.780460
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016641 -0.0000016641
+ Core density on regular grids: 7.9999995670 -0.0000004330
+ Total charge density on r-space grids: -0.0000020971
+ Total charge density g-space grids: -0.0000020971
+
+
+ Core Hamiltonian energy: 12.8176700590
+ Hartree energy: 17.9770364180
+ Exchange-correlation energy: -4.1262694710
+ Coulomb (electron-electron) energy: 17.5387921831
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.034758 0.262783 -0.133507
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.090784 0.676273 -0.347031
+ 1 1 gth_ppl 0.017702 -0.129967 0.067308
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.017446 0.127807 -0.066265
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.184606 1.398361 -0.706797
+ 1 1 rho_elec 0.308164 -2.337636 1.184601
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.001728 -0.002379 -0.001692
+
+ 2 2 overlap -0.048879 -0.216645 -0.086771
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.140477 -0.576323 -0.257412
+ 2 2 gth_ppl 0.025656 0.108954 0.046366
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.026440 -0.108735 -0.048386
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.019511 -0.067653 -0.031771
+ 2 2 rho_elec 0.208968 0.865521 0.381407
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000683 0.005119 0.003433
+
+ 3 2 overlap 0.083637 -0.046138 0.220278
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.231261 -0.099950 0.604443
+ 3 2 gth_ppl -0.043358 0.021013 -0.113674
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.043886 -0.019072 0.114652
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.030388 -0.010771 0.081032
+ 3 2 rho_elec -0.345620 0.154535 -0.904140
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000194 -0.000383 0.002591
+
+ Sum of total -0.002218 0.002357 0.004332
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164453496303821
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00068339 -0.00511890 -0.00343288
+ 3 2 H -0.00019409 0.00038313 -0.00259129
+ SUM OF ATOMIC FORCES 0.00048929 -0.00473577 -0.00602417 0.00767838
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016708 -0.0000016708
+ Core density on regular grids: 7.9999995460 -0.0000004540
+ Total charge density on r-space grids: -0.0000021247
+ Total charge density g-space grids: -0.0000021247
+
+
+ Core Hamiltonian energy: 12.8143938426
+ Hartree energy: 17.9796391163
+ Exchange-correlation energy: -4.1255426496
+ Coulomb (electron-electron) energy: 17.5342790053
+ Maximum deviation from MO S-orthonormality 0.5551E-15
+ Minimum/Maximum MO magnitude 0.8582E+00 0.1563E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.02306686 -17.1644001934 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016687 -0.0000016687
+ Core density on regular grids: 7.9999995460 -0.0000004540
+ Total charge density on r-space grids: -0.0000021227
+ Total charge density g-space grids: -0.0000021227
+
+
+ Core Hamiltonian energy: 12.8211574285
+ Hartree energy: 17.9770414628
+ Exchange-correlation energy: -4.1260486715
+ Coulomb (electron-electron) energy: 17.5372421537
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8585E+00 0.1569E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00141461 -17.1607402829 3.66E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016652 -0.0000016652
+ Core density on regular grids: 7.9999995460 -0.0000004540
+ Total charge density on r-space grids: -0.0000021192
+ Total charge density g-space grids: -0.0000021192
+
+
+ Core Hamiltonian energy: 12.8154669726
+ Hartree energy: 17.9788642271
+ Exchange-correlation energy: -4.1257751684
+ Coulomb (electron-electron) energy: 17.5357768176
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1569E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00085000 -17.1643344714 -3.59E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016656 -0.0000016656
+ Core density on regular grids: 7.9999995460 -0.0000004540
+ Total charge density on r-space grids: -0.0000021196
+ Total charge density g-space grids: -0.0000021196
+
+
+ Core Hamiltonian energy: 12.8189845683
+ Hartree energy: 17.9777259386
+ Exchange-correlation energy: -4.1259901123
+ Coulomb (electron-electron) energy: 17.5369995133
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8583E+00 0.1569E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00052483 -17.1621701082 2.16E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016656 -0.0000016656
+ Core density on regular grids: 7.9999995460 -0.0000004540
+ Total charge density on r-space grids: -0.0000021196
+ Total charge density g-space grids: -0.0000021196
+
+
+ Core Hamiltonian energy: 12.8165856278
+ Hartree energy: 17.9777572697
+ Exchange-correlation energy: -4.1259892132
+ Coulomb (electron-electron) energy: 17.5370057587
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00002522 -17.1645368184 -2.37E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016656 -0.0000016656
+ Core density on regular grids: 7.9999995460 -0.0000004540
+ Total charge density on r-space grids: -0.0000021196
+ Total charge density g-space grids: -0.0000021196
+
+
+ Core Hamiltonian energy: 12.8166314880
+ Hartree energy: 17.9777693375
+ Exchange-correlation energy: -4.1259898183
+ Coulomb (electron-electron) energy: 17.5370188604
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00000725 -17.1644794955 5.73E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000016656 -0.0000016656
+ Core density on regular grids: 7.9999995460 -0.0000004540
+ Total charge density on r-space grids: -0.0000021196
+ Total charge density g-space grids: -0.0000021196
+
+ Overlap energy of the core charge distribution: 0.00000004314905
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81663148803714
+ Hartree energy: 17.97776933753804
+ Exchange-correlation energy: -4.12598981830942
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.53701886036188
+
+ Total energy: -17.16447949550003
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_4.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626194 -0.626194
+ 2 H 2 0.687085 0.312915
+ 3 H 2 0.686721 0.313279
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.722 0.278
+ 3 H 2 1.000 0.724 0.276
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.66837162978287
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477689 -0.477689
+ 2 H 2 0.759677 0.240323
+ 3 H 2 0.762634 0.237366
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.699324
+ 2 H 0.349068
+ 3 H 0.350255
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24720777 Y= 1.92493065 Z= -0.97702077 Total= 2.17279527
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90518511 -0.46771154 -0.32331536 -0.24919654
+ Fermi Energy [eV] : -6.780983
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016656 -0.0000016656
+ Core density on regular grids: 7.9999995460 -0.0000004540
+ Total charge density on r-space grids: -0.0000021196
+ Total charge density g-space grids: -0.0000021196
+
+
+ Core Hamiltonian energy: 12.8166437161
+ Hartree energy: 17.9777801904
+ Exchange-correlation energy: -4.1259898794
+ Coulomb (electron-electron) energy: 17.5370393364
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.034793 0.262606 -0.134676
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.091165 0.675585 -0.350703
+ 1 1 gth_ppl 0.017812 -0.129674 0.068072
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.017537 0.127316 -0.066938
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.184409 1.396448 -0.711884
+ 1 1 rho_elec 0.308072 -2.335582 1.193923
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.002020 -0.003300 -0.002206
+
+ 2 2 overlap -0.049337 -0.216661 -0.085502
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.141620 -0.576044 -0.253704
+ 2 2 gth_ppl 0.025837 0.108752 0.045623
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.026604 -0.108399 -0.047610
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.019545 -0.066638 -0.031197
+ 2 2 rho_elec 0.210687 0.864993 0.375903
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000582 0.006002 0.003513
+
+ 3 2 overlap 0.084130 -0.045944 0.220179
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.232784 -0.099542 0.604407
+ 3 2 gth_ppl -0.043649 0.020922 -0.113695
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.044142 -0.018917 0.114547
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.030601 -0.010700 0.081430
+ 3 2 rho_elec -0.347815 0.153806 -0.903897
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000193 -0.000375 0.002972
+
+ Sum of total -0.002409 0.002327 0.004278
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456475671784
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00058204 -0.00600198 -0.00351264
+ 3 2 H -0.00019302 0.00037491 -0.00297151
+ SUM OF ATOMIC FORCES 0.00038901 -0.00562707 -0.00648415 0.00859415
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016665 -0.0000016665
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021219
+ Total charge density g-space grids: -0.0000021219
+
+
+ Core Hamiltonian energy: 12.8161123526
+ Hartree energy: 17.9781945225
+ Exchange-correlation energy: -4.1258720611
+ Coulomb (electron-electron) energy: 17.5363159668
+ Maximum deviation from MO S-orthonormality 0.3331E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1568E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00288281 -17.1644556888 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016663 -0.0000016663
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021217
+ Total charge density g-space grids: -0.0000021217
+
+
+ Core Hamiltonian energy: 12.8169588515
+ Hartree energy: 17.9778700159
+ Exchange-correlation energy: -4.1259336229
+ Coulomb (electron-electron) energy: 17.5366706262
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8582E+00 0.1569E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00018033 -17.1639952584 4.60E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016659 -0.0000016659
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+
+ Core Hamiltonian energy: 12.8162811249
+ Hartree energy: 17.9780793458
+ Exchange-correlation energy: -4.1259008269
+ Coulomb (electron-electron) energy: 17.5364901918
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00012228 -17.1644308590 -4.36E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016660 -0.0000016660
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+
+ Core Hamiltonian energy: 12.8167132158
+ Hartree energy: 17.9779369563
+ Exchange-correlation energy: -4.1259274977
+ Coulomb (electron-electron) energy: 17.5366423926
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8582E+00 0.1569E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00006691 -17.1641678286 2.63E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016660 -0.0000016660
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+
+ Core Hamiltonian energy: 12.8164115598
+ Hartree energy: 17.9779404968
+ Exchange-correlation energy: -4.1259273632
+ Coulomb (electron-electron) energy: 17.5366426836
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00000436 -17.1644658094 -2.98E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016660 -0.0000016660
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+ Overlap energy of the core charge distribution: 0.00000004306565
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81641155982479
+ Hartree energy: 17.97794049683463
+ Exchange-correlation energy: -4.12592736318190
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.53664268364599
+
+ Total energy: -17.16446580937167
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_4.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626128 -0.626128
+ 2 H 2 0.687128 0.312872
+ 3 H 2 0.686744 0.313256
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.722 0.278
+ 3 H 2 1.000 0.724 0.276
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.66805073792539
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477736 -0.477736
+ 2 H 2 0.759594 0.240406
+ 3 H 2 0.762670 0.237330
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.699168
+ 2 H 0.348962
+ 3 H 0.350204
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24701596 Y= 1.92489853 Z= -0.97830506 Total= 2.17332281
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90518180 -0.46763464 -0.32336833 -0.24919685
+ Fermi Energy [eV] : -6.780991
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016660 -0.0000016660
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+
+ Core Hamiltonian energy: 12.8164173855
+ Hartree energy: 17.9779439096
+ Exchange-correlation energy: -4.1259273537
+ Coulomb (electron-electron) energy: 17.5366457413
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.034801 0.262564 -0.134930
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.091250 0.675428 -0.351501
+ 1 1 gth_ppl 0.017837 -0.129608 0.068239
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.017558 0.127206 -0.067084
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.184367 1.396025 -0.712990
+ 1 1 rho_elec 0.308054 -2.335118 1.195950
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.002084 -0.003503 -0.002316
+
+ 2 2 overlap -0.049435 -0.216662 -0.085226
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.141866 -0.575975 -0.252896
+ 2 2 gth_ppl 0.025876 0.108706 0.045461
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.026639 -0.108323 -0.047440
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.019547 -0.066418 -0.031083
+ 2 2 rho_elec 0.211056 0.864867 0.374704
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000555 0.006194 0.003519
+
+ 3 2 overlap 0.084236 -0.045902 0.220155
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.233115 -0.099453 0.604397
+ 3 2 gth_ppl -0.043713 0.020903 -0.113699
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.044197 -0.018883 0.114524
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.030648 -0.010686 0.081515
+ 3 2 rho_elec -0.348291 0.153649 -0.903841
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000193 -0.000373 0.003052
+
+ Sum of total -0.002446 0.002317 0.004255
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456561476236
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00055504 -0.00619370 -0.00351925
+ 3 2 H -0.00019301 0.00037316 -0.00305227
+ SUM OF ATOMIC FORCES 0.00036203 -0.00582054 -0.00657152 0.00878605
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016648 -0.0000016648
+ Core density on regular grids: 7.9999995461 -0.0000004539
+ Total charge density on r-space grids: -0.0000021188
+ Total charge density g-space grids: -0.0000021188
+
+
+ Core Hamiltonian energy: 12.8169810488
+ Hartree energy: 17.9774944217
+ Exchange-correlation energy: -4.1260392210
+ Coulomb (electron-electron) energy: 17.5373280558
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00466504 -17.1644542533 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016652 -0.0000016652
+ Core density on regular grids: 7.9999995461 -0.0000004539
+ Total charge density on r-space grids: -0.0000021191
+ Total charge density g-space grids: -0.0000021191
+
+
+ Core Hamiltonian energy: 12.8156202362
+ Hartree energy: 17.9780134090
+ Exchange-correlation energy: -4.1259395590
+ Coulomb (electron-electron) energy: 17.5367491608
+ Maximum deviation from MO S-orthonormality 0.3331E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1569E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00028515 -17.1651964166 -7.42E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016659 -0.0000016659
+ Core density on regular grids: 7.9999995461 -0.0000004539
+ Total charge density on r-space grids: -0.0000021198
+ Total charge density g-space grids: -0.0000021198
+
+
+ Core Hamiltonian energy: 12.8167293871
+ Hartree energy: 17.9776603171
+ Exchange-correlation energy: -4.1259940081
+ Coulomb (electron-electron) energy: 17.5370446406
+ Maximum deviation from MO S-orthonormality 0.2331E-14
+ Minimum/Maximum MO magnitude 0.8582E+00 0.1569E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00018387 -17.1644948068 7.02E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016658 -0.0000016658
+ Core density on regular grids: 7.9999995461 -0.0000004539
+ Total charge density on r-space grids: -0.0000021198
+ Total charge density g-space grids: -0.0000021198
+
+
+ Core Hamiltonian energy: 12.8160227529
+ Hartree energy: 17.9778925017
+ Exchange-correlation energy: -4.1259503902
+ Coulomb (electron-electron) energy: 17.5367961481
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00010781 -17.1649256383 -4.31E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016658 -0.0000016658
+ Core density on regular grids: 7.9999995461 -0.0000004539
+ Total charge density on r-space grids: -0.0000021197
+ Total charge density g-space grids: -0.0000021197
+
+
+ Core Hamiltonian energy: 12.8165130167
+ Hartree energy: 17.9778866240
+ Exchange-correlation energy: -4.1259505317
+ Coulomb (electron-electron) energy: 17.5367951843
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00000588 -17.1644413939 4.84E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016658 -0.0000016658
+ Core density on regular grids: 7.9999995461 -0.0000004539
+ Total charge density on r-space grids: -0.0000021197
+ Total charge density g-space grids: -0.0000021197
+
+ Overlap energy of the core charge distribution: 0.00000004309544
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81651301667754
+ Hartree energy: 17.97788662396698
+ Exchange-correlation energy: -4.12595053173749
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.53679518428375
+
+ Total energy: -17.16444139391236
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_4.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626151 -0.626151
+ 2 H 2 0.687114 0.312886
+ 3 H 2 0.686736 0.313264
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.722 0.278
+ 3 H 2 1.000 0.724 0.276
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.66817165962236
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477719 -0.477719
+ 2 H 2 0.759625 0.240375
+ 3 H 2 0.762657 0.237343
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.699219
+ 2 H 0.348995
+ 3 H 0.350222
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24708916 Y= 1.92489024 Z= -0.97785394 Total= 2.17312075
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90518107 -0.46766014 -0.32334691 -0.24919454
+ Fermi Energy [eV] : -6.780928
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016658 -0.0000016658
+ Core density on regular grids: 7.9999995461 -0.0000004539
+ Total charge density on r-space grids: -0.0000021197
+ Total charge density g-space grids: -0.0000021197
+
+
+ Core Hamiltonian energy: 12.8165038936
+ Hartree energy: 17.9778805752
+ Exchange-correlation energy: -4.1259505212
+ Coulomb (electron-electron) energy: 17.5367903907
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.034798 0.262579 -0.134838
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.091219 0.675485 -0.351215
+ 1 1 gth_ppl 0.017828 -0.129632 0.068179
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.017551 0.127245 -0.067032
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.184385 1.396172 -0.712598
+ 1 1 rho_elec 0.308064 -2.335281 1.195228
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.002061 -0.003431 -0.002276
+
+ 2 2 overlap -0.049400 -0.216662 -0.085325
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.141778 -0.576000 -0.253186
+ 2 2 gth_ppl 0.025862 0.108722 0.045518
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.026627 -0.108350 -0.047501
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.019546 -0.066497 -0.031123
+ 2 2 rho_elec 0.210924 0.864912 0.375133
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000565 0.006125 0.003517
+
+ 3 2 overlap 0.084198 -0.045917 0.220163
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.232996 -0.099485 0.604400
+ 3 2 gth_ppl -0.043690 0.020910 -0.113698
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.044177 -0.018895 0.114533
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.030631 -0.010692 0.081484
+ 3 2 rho_elec -0.348120 0.153707 -0.903861
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000193 -0.000374 0.003023
+
+ Sum of total -0.002433 0.002321 0.004264
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456555343321
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00056496 -0.00612491 -0.00351735
+ 3 2 H -0.00019277 0.00037367 -0.00302267
+ SUM OF ATOMIC FORCES 0.00037219 -0.00575125 -0.00654002 0.00871706
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
+ *******************************************************************************
+
+ -------- Informations at step = 4 ------------
+ Optimization Method = CG
+ Total Energy = -17.1644565615
+ Real energy change = -0.0000798781
+ Decrease in energy = YES
+ Used time = 48.883
+
+ Convergence check :
+ Max. step size = 0.0613507578
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0284870415
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0013037662
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0006053787
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. in RMS gradients = YES
+ ---------------------------------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016659 -0.0000016659
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021212
+ Total charge density g-space grids: -0.0000021212
+
+
+ Core Hamiltonian energy: 12.8164559120
+ Hartree energy: 17.9779132241
+ Exchange-correlation energy: -4.1259351867
+ Coulomb (electron-electron) energy: 17.5366929517
+ Maximum deviation from MO S-orthonormality 0.2254E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00027241 -17.1644565534 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016659 -0.0000016659
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+
+ Core Hamiltonian energy: 12.8163485531
+ Hartree energy: 17.9779537944
+ Exchange-correlation energy: -4.1259270364
+ Coulomb (electron-electron) energy: 17.5366455763
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00002168 -17.1645151917 -5.86E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016660 -0.0000016660
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+
+ Core Hamiltonian energy: 12.8164369020
+ Hartree energy: 17.9779300068
+ Exchange-correlation energy: -4.1259302293
+ Coulomb (electron-electron) energy: 17.5366626023
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00001219 -17.1644538234 6.14E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016660 -0.0000016660
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+
+ Core Hamiltonian energy: 12.8163914764
+ Hartree energy: 17.9779434797
+ Exchange-correlation energy: -4.1259276129
+ Coulomb (electron-electron) energy: 17.5366476939
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00000672 -17.1644831596 -2.93E-05
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000016660 -0.0000016660
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+ Overlap energy of the core charge distribution: 0.00000004306565
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81639147636194
+ Hartree energy: 17.97794347971309
+ Exchange-correlation energy: -4.12592761285146
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.53664769393860
+
+ Total energy: -17.16448315962563
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_4.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626128 -0.626128
+ 2 H 2 0.687128 0.312872
+ 3 H 2 0.686744 0.313256
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.722 0.278
+ 3 H 2 1.000 0.724 0.276
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.66805408810110
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477736 -0.477736
+ 2 H 2 0.759594 0.240406
+ 3 H 2 0.762670 0.237330
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.699167
+ 2 H 0.348961
+ 3 H 0.350204
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24701672 Y= 1.92489506 Z= -0.97830683 Total= 2.17332062
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90518122 -0.46763405 -0.32336764 -0.24919624
+ Fermi Energy [eV] : -6.780975
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016660 -0.0000016660
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+
+ Core Hamiltonian energy: 12.8164202739
+ Hartree energy: 17.9779414728
+ Exchange-correlation energy: -4.1259278053
+ Coulomb (electron-electron) energy: 17.5366481588
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.034801 0.262564 -0.134929
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.091250 0.675428 -0.351500
+ 1 1 gth_ppl 0.017837 -0.129608 0.068239
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.017558 0.127206 -0.067084
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.184367 1.396024 -0.712991
+ 1 1 rho_elec 0.308054 -2.335118 1.195951
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.002084 -0.003504 -0.002316
+
+ 2 2 overlap -0.049435 -0.216662 -0.085226
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.141865 -0.575975 -0.252897
+ 2 2 gth_ppl 0.025876 0.108706 0.045461
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.026639 -0.108323 -0.047440
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.019547 -0.066418 -0.031083
+ 2 2 rho_elec 0.211056 0.864867 0.374704
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000555 0.006194 0.003519
+
+ 3 2 overlap 0.084236 -0.045902 0.220155
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.233115 -0.099453 0.604397
+ 3 2 gth_ppl -0.043713 0.020903 -0.113699
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.044197 -0.018883 0.114524
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.030648 -0.010686 0.081515
+ 3 2 rho_elec -0.348291 0.153649 -0.903841
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000193 -0.000373 0.003052
+
+ Sum of total -0.002446 0.002317 0.004255
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456561476662
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00055506 -0.00619370 -0.00351928
+ 3 2 H -0.00019295 0.00037312 -0.00305206
+ SUM OF ATOMIC FORCES 0.00036211 -0.00582058 -0.00657134 0.00878594
+
+
+ *************************************************************************
+ *** 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 ***
+
+ --------------------------
+ OPTIMIZATION STEP: 5
+ --------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016664 -0.0000016664
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021217
+ Total charge density g-space grids: -0.0000021217
+
+
+ Core Hamiltonian energy: 12.8162237798
+ Hartree energy: 17.9781007717
+ Exchange-correlation energy: -4.1258902507
+ Coulomb (electron-electron) energy: 17.5364202894
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1568E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00184245 -17.1644562020 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016662 -0.0000016662
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021215
+ Total charge density g-space grids: -0.0000021215
+
+
+ Core Hamiltonian energy: 12.8167840229
+ Hartree energy: 17.9778871202
+ Exchange-correlation energy: -4.1259317089
+ Coulomb (electron-electron) energy: 17.5366613271
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8582E+00 0.1569E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00011743 -17.1641510686 3.05E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016659 -0.0000016659
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+
+ Core Hamiltonian energy: 12.8163247135
+ Hartree energy: 17.9780297271
+ Exchange-correlation energy: -4.1259102737
+ Coulomb (electron-electron) energy: 17.5365453793
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00007371 -17.1644463359 -2.95E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016660 -0.0000016660
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+
+ Core Hamiltonian energy: 12.8166069158
+ Hartree energy: 17.9779383635
+ Exchange-correlation energy: -4.1259275309
+ Coulomb (electron-electron) energy: 17.5366436639
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00004269 -17.1642727544 1.74E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016660 -0.0000016660
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+
+ Core Hamiltonian energy: 12.8164136676
+ Hartree energy: 17.9779409120
+ Exchange-correlation energy: -4.1259274508
+ Coulomb (electron-electron) energy: 17.5366440014
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00000251 -17.1644633740 -1.91E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016660 -0.0000016660
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+ Overlap energy of the core charge distribution: 0.00000004306565
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81641366763302
+ Hartree energy: 17.97794091201113
+ Exchange-correlation energy: -4.12592745081550
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.53664400137339
+
+ Total energy: -17.16446337402054
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_5.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626128 -0.626128
+ 2 H 2 0.687128 0.312872
+ 3 H 2 0.686744 0.313256
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.722 0.278
+ 3 H 2 1.000 0.724 0.276
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.66805104916895
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477736 -0.477736
+ 2 H 2 0.759594 0.240406
+ 3 H 2 0.762670 0.237330
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.699168
+ 2 H 0.348962
+ 3 H 0.350204
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24701631 Y= 1.92489803 Z= -0.97830577 Total= 2.17332272
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90518164 -0.46763448 -0.32336816 -0.24919670
+ Fermi Energy [eV] : -6.780987
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164463374020535
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016585 -0.0000016585
+ Core density on regular grids: 7.9999992922 -0.0000007078
+ Total charge density on r-space grids: -0.0000023663
+ Total charge density g-space grids: -0.0000023663
+
+
+ Core Hamiltonian energy: 12.8268200608
+ Hartree energy: 17.9732055224
+ Exchange-correlation energy: -4.1306369383
+ Coulomb (electron-electron) energy: 17.5681679118
+ Maximum deviation from MO S-orthonormality 0.5551E-15
+ Minimum/Maximum MO magnitude 0.8575E+00 0.1569E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.04880213 -17.1635018277 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016396 -0.0000016396
+ Core density on regular grids: 7.9999992922 -0.0000007078
+ Total charge density on r-space grids: -0.0000023474
+ Total charge density g-space grids: -0.0000023474
+
+
+ Core Hamiltonian energy: 12.8750165840
+ Hartree energy: 17.9546964856
+ Exchange-correlation energy: -4.1342035801
+ Coulomb (electron-electron) energy: 17.5876937730
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8603E+00 0.1589E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00802888 -17.1373809831 2.61E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016117 -0.0000016117
+ Core density on regular grids: 7.9999992922 -0.0000007078
+ Total charge density on r-space grids: -0.0000023195
+ Total charge density g-space grids: -0.0000023195
+
+
+ Core Hamiltonian energy: 12.8399268290
+ Hartree energy: 17.9609919318
+ Exchange-correlation energy: -4.1334020995
+ Coulomb (electron-electron) energy: 17.5824978868
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8570E+00 0.1587E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00542529 -17.1653738113 -2.80E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016128 -0.0000016128
+ Core density on regular grids: 7.9999992922 -0.0000007078
+ Total charge density on r-space grids: -0.0000023206
+ Total charge density g-space grids: -0.0000023206
+
+
+ Core Hamiltonian energy: 12.8554099573
+ Hartree energy: 17.9566240303
+ Exchange-correlation energy: -4.1342392466
+ Coulomb (electron-electron) energy: 17.5873381395
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8585E+00 0.1585E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00251064 -17.1550957317 1.03E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016132 -0.0000016132
+ Core density on regular grids: 7.9999992922 -0.0000007078
+ Total charge density on r-space grids: -0.0000023210
+ Total charge density g-space grids: -0.0000023210
+
+
+ Core Hamiltonian energy: 12.8458484377
+ Hartree energy: 17.9568728126
+ Exchange-correlation energy: -4.1342209594
+ Coulomb (electron-electron) energy: 17.5872944339
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1586E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00022327 -17.1643901817 -9.29E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016132 -0.0000016132
+ Core density on regular grids: 7.9999992922 -0.0000007078
+ Total charge density on r-space grids: -0.0000023210
+ Total charge density g-space grids: -0.0000023210
+
+
+ Core Hamiltonian energy: 12.8462647098
+ Hartree energy: 17.9569427817
+ Exchange-correlation energy: -4.1342290029
+ Coulomb (electron-electron) energy: 17.5874080287
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1586E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00006044 -17.1639119840 4.78E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016133 -0.0000016133
+ Core density on regular grids: 7.9999992922 -0.0000007078
+ Total charge density on r-space grids: -0.0000023210
+ Total charge density g-space grids: -0.0000023210
+
+
+ Core Hamiltonian energy: 12.8463396064
+ Hartree energy: 17.9569642557
+ Exchange-correlation energy: -4.1342309697
+ Coulomb (electron-electron) energy: 17.5874663781
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1586E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00001955 -17.1638175802 9.44E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016133 -0.0000016133
+ Core density on regular grids: 7.9999992922 -0.0000007078
+ Total charge density on r-space grids: -0.0000023211
+ Total charge density g-space grids: -0.0000023211
+
+
+ Core Hamiltonian energy: 12.8463489972
+ Hartree energy: 17.9569683750
+ Exchange-correlation energy: -4.1342320713
+ Coulomb (electron-electron) energy: 17.5875015266
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1586E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00000905 -17.1638051718 1.24E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -8.0000016133 -0.0000016133
+ Core density on regular grids: 7.9999992922 -0.0000007078
+ Total charge density on r-space grids: -0.0000023211
+ Total charge density g-space grids: -0.0000023211
+
+ Overlap energy of the core charge distribution: 0.00000007327724
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.84634899716314
+ Hartree energy: 17.95696837501290
+ Exchange-correlation energy: -4.13423207132300
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.58750152661879
+
+ Total energy: -17.16380517178456
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_5.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.625221 -0.625221
+ 2 H 2 0.686198 0.313802
+ 3 H 2 0.688581 0.311419
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.552 -0.552
+ 2 H 2 1.000 0.728 0.272
+ 3 H 2 1.000 0.720 0.280
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.70490246828791
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.471866 -0.471866
+ 2 H 2 0.772756 0.227244
+ 3 H 2 0.755378 0.244622
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.703352
+ 2 H 0.355241
+ 3 H 0.348109
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.23439101 Y= 1.90033347 Z= -1.01536999 Total= 2.16729847
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90915291 -0.47050696 -0.32393019 -0.24998703
+ Fermi Energy [eV] : -6.802493
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163805171784556
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000015234 -0.0000015234
+ Core density on regular grids: 7.9999998891 -0.0000001109
+ Total charge density on r-space grids: -0.0000016343
+ Total charge density g-space grids: -0.0000016343
+
+
+ Core Hamiltonian energy: 12.8755230528
+ Hartree energy: 17.9329901393
+ Exchange-correlation energy: -4.1304572877
+ Coulomb (electron-electron) energy: 17.5497703681
+ Maximum deviation from MO S-orthonormality 0.3331E-15
+ Minimum/Maximum MO magnitude 0.8595E+00 0.1714E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.22922568 -17.1548345851 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016141 -0.0000016141
+ Core density on regular grids: 7.9999998891 -0.0000001109
+ Total charge density on r-space grids: -0.0000017250
+ Total charge density g-space grids: -0.0000017250
+
+
+ Core Hamiltonian energy: 12.6417634921
+ Hartree energy: 18.0198818390
+ Exchange-correlation energy: -4.1137679208
+ Coulomb (electron-electron) energy: 17.4579976241
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8466E+00 0.1569E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.03626234 -17.2850130793 -1.30E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017385 -0.0000017385
+ Core density on regular grids: 7.9999998891 -0.0000001109
+ Total charge density on r-space grids: -0.0000018494
+ Total charge density g-space grids: -0.0000018494
+
+
+ Core Hamiltonian energy: 12.8139310247
+ Hartree energy: 17.9907204022
+ Exchange-correlation energy: -4.1180168310
+ Coulomb (electron-electron) energy: 17.4844452136
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8624E+00 0.1568E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.02428203 -17.1462558936 1.39E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017357 -0.0000017357
+ Core density on regular grids: 7.9999998891 -0.0000001109
+ Total charge density on r-space grids: -0.0000018466
+ Total charge density g-space grids: -0.0000018466
+
+
+ Core Hamiltonian energy: 12.7397954412
+ Hartree energy: 18.0088290049
+ Exchange-correlation energy: -4.1144606813
+ Coulomb (electron-electron) energy: 17.4638280440
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8556E+00 0.1567E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.01205951 -17.1987267248 -5.25E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017333 -0.0000017333
+ Core density on regular grids: 7.9999998891 -0.0000001109
+ Total charge density on r-space grids: -0.0000018442
+ Total charge density g-space grids: -0.0000018442
+
+
+ Core Hamiltonian energy: 12.7809033652
+ Hartree energy: 18.0079567045
+ Exchange-correlation energy: -4.1144984766
+ Coulomb (electron-electron) energy: 17.4639309198
+ Maximum deviation from MO S-orthonormality 0.2109E-14
+ Minimum/Maximum MO magnitude 0.8593E+00 0.1568E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00102089 -17.1585288965 4.02E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017332 -0.0000017332
+ Core density on regular grids: 7.9999998891 -0.0000001109
+ Total charge density on r-space grids: -0.0000018441
+ Total charge density g-space grids: -0.0000018441
+
+
+ Core Hamiltonian energy: 12.7791632908
+ Hartree energy: 18.0075879852
+ Exchange-correlation energy: -4.1144432364
+ Coulomb (electron-electron) energy: 17.4634266439
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.8592E+00 0.1568E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00025706 -17.1605824499 -2.05E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017331 -0.0000017331
+ Core density on regular grids: 7.9999998891 -0.0000001109
+ Total charge density on r-space grids: -0.0000018440
+ Total charge density g-space grids: -0.0000018440
+
+
+ Core Hamiltonian energy: 12.7787246220
+ Hartree energy: 18.0074968154
+ Exchange-correlation energy: -4.1144149039
+ Coulomb (electron-electron) energy: 17.4631562724
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8591E+00 0.1568E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00006785 -17.1610839560 -5.02E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017330 -0.0000017330
+ Core density on regular grids: 7.9999998891 -0.0000001109
+ Total charge density on r-space grids: -0.0000018440
+ Total charge density g-space grids: -0.0000018440
+
+
+ Core Hamiltonian energy: 12.7786716202
+ Hartree energy: 18.0074772846
+ Exchange-correlation energy: -4.1143996825
+ Coulomb (electron-electron) energy: 17.4630075512
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8591E+00 0.1568E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00003575 -17.1611412672 -5.73E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017330 -0.0000017330
+ Core density on regular grids: 7.9999998891 -0.0000001109
+ Total charge density on r-space grids: -0.0000018439
+ Total charge density g-space grids: -0.0000018439
+
+
+ Core Hamiltonian energy: 12.7786739637
+ Hartree energy: 18.0074532411
+ Exchange-correlation energy: -4.1143916981
+ Coulomb (electron-electron) energy: 17.4629096557
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8591E+00 0.1568E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00002070 -17.1611549828 -1.37E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017330 -0.0000017330
+ Core density on regular grids: 7.9999998891 -0.0000001109
+ Total charge density on r-space grids: -0.0000018439
+ Total charge density g-space grids: -0.0000018439
+
+
+ Core Hamiltonian energy: 12.7786566187
+ Hartree energy: 18.0074693374
+ Exchange-correlation energy: -4.1143864906
+ Coulomb (electron-electron) energy: 17.4628670676
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8591E+00 0.1568E+01
+ 10 Pulay/Diag. 0.50E+00 0.6 0.00001127 -17.1611510241 3.96E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017330 -0.0000017330
+ Core density on regular grids: 7.9999998891 -0.0000001109
+ Total charge density on r-space grids: -0.0000018439
+ Total charge density g-space grids: -0.0000018439
+
+
+ Core Hamiltonian energy: 12.7786934165
+ Hartree energy: 18.0074568487
+ Exchange-correlation energy: -4.1143868262
+ Coulomb (electron-electron) energy: 17.4628595715
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8591E+00 0.1568E+01
+ 11 Pulay/Diag. 0.50E+00 0.6 0.00000760 -17.1611270506 2.40E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -8.0000017330 -0.0000017330
+ Core density on regular grids: 7.9999998891 -0.0000001109
+ Total charge density on r-space grids: -0.0000018439
+ Total charge density g-space grids: -0.0000018439
+
+ Overlap energy of the core charge distribution: 0.00000005637380
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.77869341648772
+ Hartree energy: 18.00745684866024
+ Exchange-correlation energy: -4.11438682619877
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.46285957152453
+
+ Total energy: -17.16112705059183
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_5.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.625867 -0.625867
+ 2 H 2 0.690032 0.309968
+ 3 H 2 0.684101 0.315899
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.557 -0.557
+ 2 H 2 1.000 0.714 0.286
+ 3 H 2 1.000 0.730 0.270
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.62105617244209
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.483525 -0.483525
+ 2 H 2 0.741491 0.258509
+ 3 H 2 0.774983 0.225017
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.693433
+ 2 H 0.339306
+ 3 H 0.354126
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.26720327 Y= 1.96308252 Z= -0.92059290 Total= 2.18462396
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90050797 -0.46281342 -0.32251047 -0.24802131
+ Fermi Energy [eV] : -6.749003
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.161127050591833
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000020294 -0.0000020294
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000024848
+ Total charge density g-space grids: -0.0000024848
+
+
+ Core Hamiltonian energy: 12.6730960173
+ Hartree energy: 18.1114091250
+ Exchange-correlation energy: -4.0961087474
+ Coulomb (electron-electron) energy: 17.3692463004
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8509E+00 0.1740E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.35339945 -17.1444941079 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000018768 -0.0000018768
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000023322
+ Total charge density g-space grids: -0.0000023322
+
+
+ Core Hamiltonian energy: 13.0645848352
+ Hartree energy: 17.9541313937
+ Exchange-correlation energy: -4.1258269673
+ Coulomb (electron-electron) energy: 17.5357525910
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8814E+00 0.1586E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.06585056 -16.9400012412 2.04E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016541 -0.0000016541
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021094
+ Total charge density g-space grids: -0.0000021094
+
+
+ Core Hamiltonian energy: 12.7607430118
+ Hartree energy: 18.0083972968
+ Exchange-correlation energy: -4.1194648948
+ Coulomb (electron-electron) energy: 17.4959961812
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8528E+00 0.1576E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.04480844 -17.1832150891 -2.43E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016615 -0.0000016615
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021168
+ Total charge density g-space grids: -0.0000021168
+
+
+ Core Hamiltonian energy: 12.8873931523
+ Hartree energy: 17.9748397041
+ Exchange-correlation energy: -4.1260970878
+ Coulomb (electron-electron) energy: 17.5346083463
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8647E+00 0.1569E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.02055971 -17.0967547342 8.65E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016655 -0.0000016655
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021208
+ Total charge density g-space grids: -0.0000021208
+
+
+ Core Hamiltonian energy: 12.8121048371
+ Hartree energy: 17.9768319844
+ Exchange-correlation energy: -4.1259394023
+ Coulomb (electron-electron) energy: 17.5344408078
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1569E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00184210 -17.1698930836 -7.31E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016656 -0.0000016656
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021209
+ Total charge density g-space grids: -0.0000021209
+
+
+ Core Hamiltonian energy: 12.8154238991
+ Hartree energy: 17.9776711855
+ Exchange-correlation energy: -4.1259514888
+ Coulomb (electron-electron) energy: 17.5354015250
+ Maximum deviation from MO S-orthonormality 0.3553E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1569E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00059353 -17.1657469071 4.15E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016658 -0.0000016658
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021211
+ Total charge density g-space grids: -0.0000021211
+
+
+ Core Hamiltonian energy: 12.8163811443
+ Hartree energy: 17.9778657218
+ Exchange-correlation energy: -4.1259479956
+ Coulomb (electron-electron) energy: 17.5359551789
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00017722 -17.1645916324 1.16E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016659 -0.0000016659
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021212
+ Total charge density g-space grids: -0.0000021212
+
+
+ Core Hamiltonian energy: 12.8164587481
+ Hartree energy: 17.9779033150
+ Exchange-correlation energy: -4.1259428205
+ Coulomb (electron-electron) energy: 17.5362857001
+ Maximum deviation from MO S-orthonormality 0.3553E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00007730 -17.1644712603 1.20E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016659 -0.0000016659
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021212
+ Total charge density g-space grids: -0.0000021212
+
+
+ Core Hamiltonian energy: 12.8164362980
+ Hartree energy: 17.9779521965
+ Exchange-correlation energy: -4.1259324690
+ Coulomb (electron-electron) energy: 17.5364872937
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00004234 -17.1644344774 3.68E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016660 -0.0000016660
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+
+ Core Hamiltonian energy: 12.8164652653
+ Hartree energy: 17.9779243099
+ Exchange-correlation energy: -4.1259327027
+ Coulomb (electron-electron) energy: 17.5365834521
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 10 Pulay/Diag. 0.50E+00 0.6 0.00002259 -17.1644336304 8.47E-07
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016660 -0.0000016660
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+
+ Core Hamiltonian energy: 12.8163984757
+ Hartree energy: 17.9779448036
+ Exchange-correlation energy: -4.1259284735
+ Coulomb (electron-electron) energy: 17.5366028861
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 11 Pulay/Diag. 0.50E+00 0.6 0.00001311 -17.1644756971 -4.21E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016660 -0.0000016660
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+
+ Core Hamiltonian energy: 12.8164320500
+ Hartree energy: 17.9779382831
+ Exchange-correlation energy: -4.1259278567
+ Coulomb (electron-electron) energy: 17.5366336920
+ Maximum deviation from MO S-orthonormality 0.9992E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 12 Pulay/Diag. 0.50E+00 0.6 0.00000748 -17.1644480265 2.77E-05
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -8.0000016660 -0.0000016660
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+ Overlap energy of the core charge distribution: 0.00000004306565
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81643204995976
+ Hartree energy: 17.97793828310907
+ Exchange-correlation energy: -4.12592785667626
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.53663369198926
+
+ Total energy: -17.16444802645662
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_5.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626129 -0.626129
+ 2 H 2 0.687127 0.312873
+ 3 H 2 0.686744 0.313256
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.722 0.278
+ 3 H 2 1.000 0.724 0.276
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.66804796637492
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477736 -0.477736
+ 2 H 2 0.759593 0.240407
+ 3 H 2 0.762670 0.237330
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.699168
+ 2 H 0.348964
+ 3 H 0.350203
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24701224 Y= 1.92490531 Z= -0.97829742 Total= 2.17332496
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90518291 -0.46763579 -0.32336943 -0.24919798
+ Fermi Energy [eV] : -6.781022
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016660 -0.0000016660
+ Core density on regular grids: 7.9999995447 -0.0000004553
+ Total charge density on r-space grids: -0.0000021213
+ Total charge density g-space grids: -0.0000021213
+
+
+ Core Hamiltonian energy: 12.8164149731
+ Hartree energy: 17.9779459736
+ Exchange-correlation energy: -4.1259270054
+ Coulomb (electron-electron) energy: 17.5366438559
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.034801 0.262565 -0.134930
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.091250 0.675428 -0.351501
+ 1 1 gth_ppl 0.017837 -0.129608 0.068239
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.017558 0.127206 -0.067084
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.184367 1.396023 -0.712990
+ 1 1 rho_elec 0.308055 -2.335117 1.195950
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.002085 -0.003503 -0.002317
+
+ 2 2 overlap -0.049435 -0.216662 -0.085226
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.141865 -0.575975 -0.252896
+ 2 2 gth_ppl 0.025876 0.108706 0.045461
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.026639 -0.108323 -0.047440
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.019547 -0.066418 -0.031082
+ 2 2 rho_elec 0.211056 0.864867 0.374704
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000555 0.006194 0.003519
+
+ 3 2 overlap 0.084236 -0.045902 0.220156
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.233115 -0.099453 0.604397
+ 3 2 gth_ppl -0.043713 0.020903 -0.113699
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.044197 -0.018883 0.114524
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.030648 -0.010686 0.081515
+ 3 2 rho_elec -0.348292 0.153648 -0.903842
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000193 -0.000373 0.003053
+
+ Sum of total -0.002446 0.002317 0.004255
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456561472825
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00055507 -0.00619368 -0.00351924
+ 3 2 H -0.00019323 0.00037324 -0.00305277
+ SUM OF ATOMIC FORCES 0.00036184 -0.00582043 -0.00657201 0.00878633
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000013212 -0.0000013212
+ Core density on regular grids: 7.9999993838 -0.0000006162
+ Total charge density on r-space grids: -0.0000019374
+ Total charge density g-space grids: -0.0000019374
+
+
+ Core Hamiltonian energy: 12.9465353399
+ Hartree energy: 17.8845384020
+ Exchange-correlation energy: -4.1488173023
+ Coulomb (electron-electron) energy: 17.6595002972
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8566E+00 0.1950E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.36993739 -17.1506340541 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000014606 -0.0000014606
+ Core density on regular grids: 7.9999993838 -0.0000006162
+ Total charge density on r-space grids: -0.0000020768
+ Total charge density g-space grids: -0.0000020768
+
+
+ Core Hamiltonian energy: 12.6908318502
+ Hartree energy: 17.9762420121
+ Exchange-correlation energy: -4.1305143783
+ Coulomb (electron-electron) energy: 17.5617126675
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8449E+00 0.1564E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.04418118 -17.2963310097 -1.46E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016502 -0.0000016502
+ Core density on regular grids: 7.9999993838 -0.0000006162
+ Total charge density on r-space grids: -0.0000022664
+ Total charge density g-space grids: -0.0000022664
+
+
+ Core Hamiltonian energy: 12.8625060310
+ Hartree energy: 17.9342160140
+ Exchange-correlation energy: -4.1366367339
+ Coulomb (electron-electron) energy: 17.6003777793
+ Maximum deviation from MO S-orthonormality 0.1001E-14
+ Minimum/Maximum MO magnitude 0.8609E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.03502972 -17.1728051825 1.24E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016411 -0.0000016411
+ Core density on regular grids: 7.9999993838 -0.0000006162
+ Total charge density on r-space grids: -0.0000022573
+ Total charge density g-space grids: -0.0000022573
+
+
+ Core Hamiltonian energy: 12.7576068194
+ Hartree energy: 17.9700484063
+ Exchange-correlation energy: -4.1299527594
+ Coulomb (electron-electron) energy: 17.5620456653
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8511E+00 0.1576E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.01877120 -17.2351880273 -6.24E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016380 -0.0000016380
+ Core density on regular grids: 7.9999993838 -0.0000006162
+ Total charge density on r-space grids: -0.0000022542
+ Total charge density g-space grids: -0.0000022542
+
+
+ Core Hamiltonian energy: 12.8347211040
+ Hartree energy: 17.9681463550
+ Exchange-correlation energy: -4.1301321638
+ Coulomb (electron-electron) energy: 17.5629214709
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8582E+00 0.1575E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00165326 -17.1601551985 7.50E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016380 -0.0000016380
+ Core density on regular grids: 7.9999993838 -0.0000006162
+ Total charge density on r-space grids: -0.0000022542
+ Total charge density g-space grids: -0.0000022542
+
+
+ Core Hamiltonian energy: 12.8311218527
+ Hartree energy: 17.9678379546
+ Exchange-correlation energy: -4.1300463253
+ Coulomb (electron-electron) energy: 17.5622787485
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1575E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00030792 -17.1639770117 -3.82E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016379 -0.0000016379
+ Core density on regular grids: 7.9999993838 -0.0000006162
+ Total charge density on r-space grids: -0.0000022541
+ Total charge density g-space grids: -0.0000022541
+
+
+ Core Hamiltonian energy: 12.8307710415
+ Hartree energy: 17.9677306069
+ Exchange-correlation energy: -4.1300102254
+ Coulomb (electron-electron) energy: 17.5619765454
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1575E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00007868 -17.1643990707 -4.22E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016378 -0.0000016378
+ Core density on regular grids: 7.9999993838 -0.0000006162
+ Total charge density on r-space grids: -0.0000022540
+ Total charge density g-space grids: -0.0000022540
+
+
+ Core Hamiltonian energy: 12.8307179796
+ Hartree energy: 17.9677061546
+ Exchange-correlation energy: -4.1299876184
+ Coulomb (electron-electron) energy: 17.5617885970
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1575E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00005291 -17.1644539779 -5.49E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016378 -0.0000016378
+ Core density on regular grids: 7.9999993838 -0.0000006162
+ Total charge density on r-space grids: -0.0000022540
+ Total charge density g-space grids: -0.0000022540
+
+
+ Core Hamiltonian energy: 12.8307182240
+ Hartree energy: 17.9676848991
+ Exchange-correlation energy: -4.1299747912
+ Coulomb (electron-electron) energy: 17.5616648753
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1575E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00002962 -17.1644621617 -8.18E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016377 -0.0000016377
+ Core density on regular grids: 7.9999993838 -0.0000006162
+ Total charge density on r-space grids: -0.0000022540
+ Total charge density g-space grids: -0.0000022540
+
+
+ Core Hamiltonian energy: 12.8307095317
+ Hartree energy: 17.9677016397
+ Exchange-correlation energy: -4.1299672317
+ Coulomb (electron-electron) energy: 17.5616063661
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1575E+01
+ 10 Pulay/Diag. 0.50E+00 0.6 0.00001452 -17.1644465539 1.56E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016377 -0.0000016377
+ Core density on regular grids: 7.9999993838 -0.0000006162
+ Total charge density on r-space grids: -0.0000022540
+ Total charge density g-space grids: -0.0000022540
+
+
+ Core Hamiltonian energy: 12.8307518850
+ Hartree energy: 17.9676831981
+ Exchange-correlation energy: -4.1299686040
+ Coulomb (electron-electron) energy: 17.5616071518
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1575E+01
+ 11 Pulay/Diag. 0.50E+00 0.6 0.00001079 -17.1644240145 2.25E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016377 -0.0000016377
+ Core density on regular grids: 7.9999993838 -0.0000006162
+ Total charge density on r-space grids: -0.0000022540
+ Total charge density g-space grids: -0.0000022540
+
+
+ Core Hamiltonian energy: 12.8307176751
+ Hartree energy: 17.9676892672
+ Exchange-correlation energy: -4.1299659499
+ Coulomb (electron-electron) energy: 17.5615865256
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1575E+01
+ 12 Pulay/Diag. 0.50E+00 0.6 0.00000612 -17.1644495013 -2.55E-05
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -8.0000016377 -0.0000016377
+ Core density on regular grids: 7.9999993838 -0.0000006162
+ Total charge density on r-space grids: -0.0000022540
+ Total charge density g-space grids: -0.0000022540
+
+ Overlap energy of the core charge distribution: 0.00000005226004
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.83071767513982
+ Hartree energy: 17.96768926718102
+ Exchange-correlation energy: -4.12996594992747
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.56158652562953
+
+ Total energy: -17.16444950126144
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_5.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.625795 -0.625795
+ 2 H 2 0.686560 0.313440
+ 3 H 2 0.687645 0.312355
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.553 -0.553
+ 2 H 2 1.000 0.725 0.275
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.68570514302130
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.475031 -0.475031
+ 2 H 2 0.765977 0.234023
+ 3 H 2 0.758993 0.241007
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.701195
+ 2 H 0.352064
+ 3 H 0.349128
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24073068 Y= 1.91268600 Z= -0.99672167 Total= 2.17020117
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90705727 -0.46907931 -0.32364234 -0.24958256
+ Fermi Energy [eV] : -6.791487
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016377 -0.0000016377
+ Core density on regular grids: 7.9999993838 -0.0000006162
+ Total charge density on r-space grids: -0.0000022540
+ Total charge density g-space grids: -0.0000022540
+
+
+ Core Hamiltonian energy: 12.8307317937
+ Hartree energy: 17.9676858427
+ Exchange-correlation energy: -4.1299656349
+ Coulomb (electron-electron) energy: 17.5615800965
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.031531 0.267122 -0.132556
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.078185 0.695978 -0.335406
+ 1 1 gth_ppl 0.014505 -0.135412 0.063444
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.014183 0.133420 -0.062218
+ 1 1 core_overlap 0.000000 0.000001 -0.000000
+ 1 1 rho_core -0.169673 1.406250 -0.704352
+ 1 1 rho_elec 0.282756 -2.358335 1.180918
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.003689 0.009023 0.009829
+
+ 2 2 overlap -0.051656 -0.221714 -0.086333
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.150240 -0.598518 -0.260352
+ 2 2 gth_ppl 0.027970 0.114997 0.047751
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.028888 -0.114920 -0.050073
+ 2 2 core_overlap -0.000000 -0.000001 -0.000000
+ 2 2 rho_core -0.024424 -0.085784 -0.038987
+ 2 2 rho_elec 0.223233 0.897289 0.385161
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.004006 -0.008651 -0.002833
+
+ 3 2 overlap 0.083188 -0.045408 0.218888
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.228425 -0.097459 0.595759
+ 3 2 gth_ppl -0.042475 0.020416 -0.111195
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.043072 -0.018500 0.112291
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.027412 -0.008670 0.073525
+ 3 2 rho_elec -0.341786 0.150839 -0.892328
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.002164 0.001218 -0.003060
+
+ Sum of total -0.002482 0.001589 0.003936
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164438492138260
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00400623 0.00865120 0.00283278
+ 3 2 H 0.00216433 -0.00121762 0.00306036
+ SUM OF ATOMIC FORCES 0.00617056 0.00743358 0.00589315 0.01131650
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017606 -0.0000017606
+ Core density on regular grids: 7.9999994648 -0.0000005352
+ Total charge density on r-space grids: -0.0000022958
+ Total charge density g-space grids: -0.0000022958
+
+
+ Core Hamiltonian energy: 12.7869103872
+ Hartree energy: 18.0037738030
+ Exchange-correlation energy: -4.1206726695
+ Coulomb (electron-electron) energy: 17.5092010776
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8584E+00 0.1588E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.11385974 -17.1628789790 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000017136 -0.0000017136
+ Core density on regular grids: 7.9999994648 -0.0000005352
+ Total charge density on r-space grids: -0.0000022488
+ Total charge density g-space grids: -0.0000022488
+
+
+ Core Hamiltonian energy: 12.8776867496
+ Hartree energy: 17.9686645952
+ Exchange-correlation energy: -4.1275290785
+ Coulomb (electron-electron) energy: 17.5470045269
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8631E+00 0.1576E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.01604405 -17.1140682334 4.88E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016486 -0.0000016486
+ Core density on regular grids: 7.9999994648 -0.0000005352
+ Total charge density on r-space grids: -0.0000021839
+ Total charge density g-space grids: -0.0000021839
+
+
+ Core Hamiltonian energy: 12.8106467858
+ Hartree energy: 17.9842185595
+ Exchange-correlation energy: -4.1255516555
+ Coulomb (electron-electron) energy: 17.5346639439
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.8568E+00 0.1573E+01
+ 3 Pulay/Diag. 0.50E+00 0.6 0.01257779 -17.1635768100 -4.95E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016515 -0.0000016515
+ Core density on regular grids: 7.9999994648 -0.0000005352
+ Total charge density on r-space grids: -0.0000021868
+ Total charge density g-space grids: -0.0000021868
+
+
+ Core Hamiltonian energy: 12.8472270735
+ Hartree energy: 17.9724036528
+ Exchange-correlation energy: -4.1277975682
+ Coulomb (electron-electron) energy: 17.5476028309
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8603E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00646939 -17.1410573416 2.25E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016527 -0.0000016527
+ Core density on regular grids: 7.9999994648 -0.0000005352
+ Total charge density on r-space grids: -0.0000021879
+ Total charge density g-space grids: -0.0000021879
+
+
+ Core Hamiltonian energy: 12.8214623593
+ Hartree energy: 17.9730491323
+ Exchange-correlation energy: -4.1277379053
+ Coulomb (electron-electron) energy: 17.5474106417
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00055978 -17.1661169134 -2.51E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016527 -0.0000016527
+ Core density on regular grids: 7.9999994648 -0.0000005352
+ Total charge density on r-space grids: -0.0000021879
+ Total charge density g-space grids: -0.0000021879
+
+
+ Core Hamiltonian energy: 12.8226008804
+ Hartree energy: 17.9732341977
+ Exchange-correlation energy: -4.1277497812
+ Coulomb (electron-electron) energy: 17.5476565609
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00014433 -17.1648052030 1.31E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016527 -0.0000016527
+ Core density on regular grids: 7.9999994648 -0.0000005352
+ Total charge density on r-space grids: -0.0000021880
+ Total charge density g-space grids: -0.0000021880
+
+
+ Core Hamiltonian energy: 12.8228057759
+ Hartree energy: 17.9732826794
+ Exchange-correlation energy: -4.1277514200
+ Coulomb (electron-electron) energy: 17.5477839399
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00004555 -17.1645534645 2.52E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016528 -0.0000016528
+ Core density on regular grids: 7.9999994648 -0.0000005352
+ Total charge density on r-space grids: -0.0000021880
+ Total charge density g-space grids: -0.0000021880
+
+
+ Core Hamiltonian energy: 12.8228279415
+ Hartree energy: 17.9732927335
+ Exchange-correlation energy: -4.1277520661
+ Coulomb (electron-electron) energy: 17.5478608598
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00002064 -17.1645218909 3.16E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016528 -0.0000016528
+ Core density on regular grids: 7.9999994648 -0.0000005352
+ Total charge density on r-space grids: -0.0000021880
+ Total charge density g-space grids: -0.0000021880
+
+
+ Core Hamiltonian energy: 12.8228249798
+ Hartree energy: 17.9733033929
+ Exchange-correlation energy: -4.1277505715
+ Coulomb (electron-electron) energy: 17.5479104606
+ Maximum deviation from MO S-orthonormality 0.3331E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00001152 -17.1645126986 9.19E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016528 -0.0000016528
+ Core density on regular grids: 7.9999994648 -0.0000005352
+ Total charge density on r-space grids: -0.0000021880
+ Total charge density g-space grids: -0.0000021880
+
+
+ Core Hamiltonian energy: 12.8228301364
+ Hartree energy: 17.9732961617
+ Exchange-correlation energy: -4.1277512992
+ Coulomb (electron-electron) energy: 17.5479343370
+ Maximum deviation from MO S-orthonormality 0.6137E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 10 Pulay/Diag. 0.50E+00 0.6 0.00000553 -17.1645155009 -2.80E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -8.0000016528 -0.0000016528
+ Core density on regular grids: 7.9999994648 -0.0000005352
+ Total charge density on r-space grids: -0.0000021880
+ Total charge density g-space grids: -0.0000021880
+
+ Overlap energy of the core charge distribution: 0.00000004613078
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82283013639048
+ Hartree energy: 17.97329616166833
+ Exchange-correlation energy: -4.12775129917326
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54793433698621
+
+ Total energy: -17.16451550089851
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_5.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626005 -0.626005
+ 2 H 2 0.686842 0.313158
+ 3 H 2 0.687154 0.312846
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67594653690254
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476552 -0.476552
+ 2 H 2 0.762470 0.237530
+ 3 H 2 0.760978 0.239022
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700083
+ 2 H 0.350380
+ 3 H 0.349701
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24413075 Y= 1.91933998 Z= -0.98669637 Total= 2.17187374
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90601720 -0.46830168 -0.32349520 -0.24937417
+ Fermi Energy [eV] : -6.785816
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016528 -0.0000016528
+ Core density on regular grids: 7.9999994648 -0.0000005352
+ Total charge density on r-space grids: -0.0000021880
+ Total charge density g-space grids: -0.0000021880
+
+
+ Core Hamiltonian energy: 12.8228124306
+ Hartree energy: 17.9733070551
+ Exchange-correlation energy: -4.1277492411
+ Coulomb (electron-electron) energy: 17.5479427014
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.033310 0.264648 -0.133830
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.085315 0.684739 -0.344132
+ 1 1 gth_ppl 0.016325 -0.132224 0.066044
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.016025 0.130021 -0.064854
+ 1 1 core_overlap -0.000000 0.000001 -0.000000
+ 1 1 rho_core -0.177668 1.400648 -0.709011
+ 1 1 rho_elec 0.296501 -2.345799 1.188982
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000508 0.002034 0.003198
+
+ 2 2 overlap -0.050442 -0.218972 -0.085740
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.145639 -0.586202 -0.256298
+ 2 2 gth_ppl 0.026815 0.111547 0.046499
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.027651 -0.111316 -0.048639
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.021704 -0.074973 -0.034591
+ 2 2 rho_elec 0.216549 0.879601 0.379484
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.002072 -0.000315 0.000715
+
+ 3 2 overlap 0.083751 -0.045676 0.219569
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.230954 -0.098537 0.600431
+ 3 2 gth_ppl -0.043140 0.020678 -0.112543
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.043676 -0.018705 0.113493
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029144 -0.009751 0.077844
+ 3 2 rho_elec -0.345285 0.152354 -0.898533
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000899 0.000362 0.000262
+
+ Sum of total -0.002464 0.002080 0.004175
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164520255195118
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00207248 0.00031535 -0.00071495
+ 3 2 H 0.00089906 -0.00036198 -0.00026202
+ SUM OF ATOMIC FORCES 0.00297154 -0.00004663 -0.00097697 0.00312837
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016650 -0.0000016650
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000022018
+ Total charge density g-space grids: -0.0000022018
+
+
+ Core Hamiltonian energy: 12.8141937124
+ Hartree energy: 17.9805026159
+ Exchange-correlation energy: -4.1262988994
+ Coulomb (electron-electron) energy: 17.5401244401
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1567E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.01348138 -17.1644930707 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016602 -0.0000016602
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021971
+ Total charge density g-space grids: -0.0000021971
+
+
+ Core Hamiltonian energy: 12.8364374330
+ Hartree energy: 17.9719395598
+ Exchange-correlation energy: -4.1278994952
+ Coulomb (electron-electron) energy: 17.5489452610
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.8593E+00 0.1572E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00343047 -17.1524130021 1.21E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016521 -0.0000016521
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021889
+ Total charge density g-space grids: -0.0000021889
+
+
+ Core Hamiltonian energy: 12.8198136506
+ Hartree energy: 17.9737983154
+ Exchange-correlation energy: -4.1276536206
+ Coulomb (electron-electron) energy: 17.5473138937
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1572E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00162718 -17.1669321542 -1.45E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021891
+ Total charge density g-space grids: -0.0000021891
+
+
+ Core Hamiltonian energy: 12.8247040007
+ Hartree energy: 17.9730441049
+ Exchange-correlation energy: -4.1278117304
+ Coulomb (electron-electron) energy: 17.5482472091
+ Maximum deviation from MO S-orthonormality 0.3997E-14
+ Minimum/Maximum MO magnitude 0.8582E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00057456 -17.1629541245 3.98E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016523 -0.0000016523
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021892
+ Total charge density g-space grids: -0.0000021892
+
+
+ Core Hamiltonian energy: 12.8229311676
+ Hartree energy: 17.9730991542
+ Exchange-correlation energy: -4.1278107008
+ Coulomb (electron-electron) energy: 17.5482602496
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00006024 -17.1646708787 -1.72E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016523 -0.0000016523
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021892
+ Total charge density g-space grids: -0.0000021892
+
+
+ Core Hamiltonian energy: 12.8230201853
+ Hartree energy: 17.9731247582
+ Exchange-correlation energy: -4.1278137069
+ Coulomb (electron-electron) energy: 17.5483008536
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00001973 -17.1645592630 1.12E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016523 -0.0000016523
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021892
+ Total charge density g-space grids: -0.0000021892
+
+
+ Core Hamiltonian energy: 12.8230480605
+ Hartree energy: 17.9731326524
+ Exchange-correlation energy: -4.1278147936
+ Coulomb (electron-electron) energy: 17.5483237221
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00000659 -17.1645245804 3.47E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000016523 -0.0000016523
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021892
+ Total charge density g-space grids: -0.0000021892
+
+ Overlap energy of the core charge distribution: 0.00000004627194
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82304806049630
+ Hartree energy: 17.97313265238696
+ Exchange-correlation energy: -4.12781479359996
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54832372210602
+
+ Total energy: -17.16452458035960
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_5.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626003 -0.626003
+ 2 H 2 0.686831 0.313169
+ 3 H 2 0.687166 0.312834
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67624142248591
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476510 -0.476510
+ 2 H 2 0.762572 0.237428
+ 3 H 2 0.760918 0.239082
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700119
+ 2 H 0.350432
+ 3 H 0.349685
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24402878 Y= 1.91914914 Z= -0.98699774 Total= 2.17183056
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90604921 -0.46832668 -0.32350127 -0.24938214
+ Fermi Energy [eV] : -6.786033
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016523 -0.0000016523
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021892
+ Total charge density g-space grids: -0.0000021892
+
+
+ Core Hamiltonian energy: 12.8230517164
+ Hartree energy: 17.9731344677
+ Exchange-correlation energy: -4.1278160195
+ Coulomb (electron-electron) energy: 17.5483547238
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.033257 0.264722 -0.133792
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.085104 0.685072 -0.343872
+ 1 1 gth_ppl 0.016271 -0.132318 0.065967
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.015971 0.130121 -0.064776
+ 1 1 core_overlap -0.000000 0.000001 -0.000000
+ 1 1 rho_core -0.177430 1.400811 -0.708871
+ 1 1 rho_elec 0.296091 -2.346173 1.188740
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000601 0.002236 0.003395
+
+ 2 2 overlap -0.050478 -0.219054 -0.085758
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.145774 -0.586567 -0.256419
+ 2 2 gth_ppl 0.026849 0.111648 0.046536
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.027688 -0.111422 -0.048681
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.021783 -0.075285 -0.034718
+ 2 2 rho_elec 0.216745 0.880125 0.379653
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.002128 -0.000555 0.000612
+
+ 3 2 overlap 0.083735 -0.045668 0.219550
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.230878 -0.098505 0.600291
+ 3 2 gth_ppl -0.043120 0.020670 -0.112502
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.043658 -0.018699 0.113457
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029091 -0.009718 0.077714
+ 3 2 rho_elec -0.345180 0.152308 -0.898347
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000937 0.000388 0.000163
+
+ Sum of total -0.002464 0.002069 0.004170
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164520335011893
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00212825 0.00055528 -0.00061219
+ 3 2 H 0.00093731 -0.00038788 -0.00016304
+ SUM OF ATOMIC FORCES 0.00306556 0.00016740 -0.00077524 0.00316650
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016278 -0.0000016278
+ Core density on regular grids: 7.9999994624 -0.0000005376
+ Total charge density on r-space grids: -0.0000021654
+ Total charge density g-space grids: -0.0000021654
+
+
+ Core Hamiltonian energy: 12.8342012105
+ Hartree energy: 17.9640651115
+ Exchange-correlation energy: -4.1298086507
+ Coulomb (electron-electron) energy: 17.5591345597
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1583E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.02624365 -17.1644328282 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016380 -0.0000016380
+ Core density on regular grids: 7.9999994624 -0.0000005376
+ Total charge density on r-space grids: -0.0000021757
+ Total charge density g-space grids: -0.0000021757
+
+
+ Core Hamiltonian energy: 12.8069508835
+ Hartree energy: 17.9744400135
+ Exchange-correlation energy: -4.1278177332
+ Coulomb (electron-electron) energy: 17.5482065371
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8565E+00 0.1570E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00441880 -17.1793173358 -1.49E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016529 -0.0000016529
+ Core density on regular grids: 7.9999994624 -0.0000005376
+ Total charge density on r-space grids: -0.0000021906
+ Total charge density g-space grids: -0.0000021906
+
+
+ Core Hamiltonian energy: 12.8268969161
+ Hartree energy: 17.9710488364
+ Exchange-correlation energy: -4.1282681068
+ Coulomb (electron-electron) energy: 17.5510770746
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8584E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00289721 -17.1632128539 1.61E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016525 -0.0000016525
+ Core density on regular grids: 7.9999994624 -0.0000005376
+ Total charge density on r-space grids: -0.0000021901
+ Total charge density g-space grids: -0.0000021901
+
+
+ Core Hamiltonian energy: 12.8184719461
+ Hartree energy: 17.9732632809
+ Exchange-correlation energy: -4.1278395713
+ Coulomb (electron-electron) energy: 17.5485934527
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1572E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00134755 -17.1689948440 -5.78E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999994624 -0.0000005376
+ Total charge density on r-space grids: -0.0000021898
+ Total charge density g-space grids: -0.0000021898
+
+
+ Core Hamiltonian energy: 12.8233784158
+ Hartree energy: 17.9731414358
+ Exchange-correlation energy: -4.1278465393
+ Coulomb (electron-electron) energy: 17.5486086704
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00011930 -17.1642171873 4.78E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999994624 -0.0000005376
+ Total charge density on r-space grids: -0.0000021898
+ Total charge density g-space grids: -0.0000021898
+
+
+ Core Hamiltonian energy: 12.8231645994
+ Hartree energy: 17.9731024983
+ Exchange-correlation energy: -4.1278401992
+ Coulomb (electron-electron) energy: 17.5485443036
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00003163 -17.1644636011 -2.46E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999994624 -0.0000005376
+ Total charge density on r-space grids: -0.0000021898
+ Total charge density g-space grids: -0.0000021898
+
+
+ Core Hamiltonian energy: 12.8231212273
+ Hartree energy: 17.9730913054
+ Exchange-correlation energy: -4.1278375052
+ Coulomb (electron-electron) energy: 17.5485109903
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00000934 -17.1645154722 -5.19E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999994624 -0.0000005376
+ Total charge density on r-space grids: -0.0000021898
+ Total charge density g-space grids: -0.0000021898
+
+ Overlap energy of the core charge distribution: 0.00000004631378
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82312122727549
+ Hartree energy: 17.97309130540073
+ Exchange-correlation energy: -4.12783750524086
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54851099034718
+
+ Total energy: -17.16451547216570
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_5.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.625992 -0.625992
+ 2 H 2 0.686838 0.313162
+ 3 H 2 0.687170 0.312830
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67632010049977
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476494 -0.476494
+ 2 H 2 0.762608 0.237392
+ 3 H 2 0.760898 0.239102
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700118
+ 2 H 0.350432
+ 3 H 0.349684
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24402327 Y= 1.91903031 Z= -0.98713030 Total= 2.17178519
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90604965 -0.46832521 -0.32349392 -0.24937535
+ Fermi Energy [eV] : -6.785848
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999994624 -0.0000005376
+ Total charge density on r-space grids: -0.0000021898
+ Total charge density g-space grids: -0.0000021898
+
+
+ Core Hamiltonian energy: 12.8231160823
+ Hartree energy: 17.9730881587
+ Exchange-correlation energy: -4.1278340711
+ Coulomb (electron-electron) energy: 17.5484655215
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.033240 0.264742 -0.133777
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.085040 0.685170 -0.343792
+ 1 1 gth_ppl 0.016255 -0.132345 0.065944
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.015955 0.130149 -0.064754
+ 1 1 core_overlap -0.000000 0.000001 -0.000000
+ 1 1 rho_core -0.177365 1.400860 -0.708839
+ 1 1 rho_elec 0.295976 -2.346281 1.188675
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000630 0.002295 0.003456
+
+ 2 2 overlap -0.050488 -0.219076 -0.085762
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.145815 -0.586673 -0.256456
+ 2 2 gth_ppl 0.026859 0.111678 0.046546
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.027698 -0.111452 -0.048693
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.021807 -0.075379 -0.034758
+ 2 2 rho_elec 0.216804 0.880277 0.379705
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.002144 -0.000626 0.000582
+
+ 3 2 overlap 0.083728 -0.045666 0.219539
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.230855 -0.098497 0.600248
+ 3 2 gth_ppl -0.043114 0.020668 -0.112490
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.043653 -0.018697 0.113447
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029075 -0.009711 0.077675
+ 3 2 rho_elec -0.345147 0.152299 -0.898289
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000950 0.000396 0.000130
+
+ Sum of total -0.002464 0.002065 0.004169
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164520329800343
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00214448 0.00062598 -0.00058233
+ 3 2 H 0.00094997 -0.00039598 -0.00013021
+ SUM OF ATOMIC FORCES 0.00309445 0.00023000 -0.00071253 0.00318374
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
+ *******************************************************************************
+
+ -------- Informations at step = 5 ------------
+ Optimization Method = SD
+ Total Energy = -17.1645203350
+ Real energy change = -0.0000637735
+ Decrease in energy = YES
+ Used time = 59.703
+
+ Convergence check :
+ Max. step size = 0.0129135089
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0054077748
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0061936998
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0025937283
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016603 -0.0000016603
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021972
+ Total charge density g-space grids: -0.0000021972
+
+
+ Core Hamiltonian energy: 12.8195436753
+ Hartree energy: 17.9760156030
+ Exchange-correlation energy: -4.1271797906
+ Coulomb (electron-electron) energy: 17.5449027049
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1569E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00850269 -17.1645110119 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016569 -0.0000016569
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021938
+ Total charge density g-space grids: -0.0000021938
+
+
+ Core Hamiltonian energy: 12.8282427513
+ Hartree energy: 17.9726914970
+ Exchange-correlation energy: -4.1278191015
+ Coulomb (electron-electron) energy: 17.5484166115
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.8585E+00 0.1572E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00140920 -17.1597753529 4.74E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016521 -0.0000016521
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021889
+ Total charge density g-space grids: -0.0000021889
+
+
+ Core Hamiltonian energy: 12.8218442819
+ Hartree energy: 17.9738099117
+ Exchange-correlation energy: -4.1276734543
+ Coulomb (electron-electron) energy: 17.5474890474
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1572E+01
+ 3 Pulay/Diag. 0.50E+00 0.6 0.00093286 -17.1649097603 -5.13E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016522 -0.0000016522
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021891
+ Total charge density g-space grids: -0.0000021891
+
+
+ Core Hamiltonian energy: 12.8245891697
+ Hartree energy: 17.9730766350
+ Exchange-correlation energy: -4.1278156665
+ Coulomb (electron-electron) energy: 17.5483121708
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00044059 -17.1630403614 1.87E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016523 -0.0000016523
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021892
+ Total charge density g-space grids: -0.0000021892
+
+
+ Core Hamiltonian energy: 12.8229647528
+ Hartree energy: 17.9731166622
+ Exchange-correlation energy: -4.1278131507
+ Coulomb (electron-electron) energy: 17.5483072273
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00003873 -17.1646222353 -1.58E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016523 -0.0000016523
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021892
+ Total charge density g-space grids: -0.0000021892
+
+
+ Core Hamiltonian energy: 12.8230340821
+ Hartree energy: 17.9731302611
+ Exchange-correlation energy: -4.1278147103
+ Coulomb (electron-electron) energy: 17.5483276617
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00001087 -17.1645408668 8.14E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016523 -0.0000016523
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021892
+ Total charge density g-space grids: -0.0000021892
+
+
+ Core Hamiltonian energy: 12.8230490690
+ Hartree energy: 17.9731340868
+ Exchange-correlation energy: -4.1278152036
+ Coulomb (electron-electron) energy: 17.5483382818
+ Maximum deviation from MO S-orthonormality 0.2887E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00000355 -17.1645225474 1.83E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000016523 -0.0000016523
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021892
+ Total charge density g-space grids: -0.0000021892
+
+ Overlap energy of the core charge distribution: 0.00000004627194
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82304906897857
+ Hartree energy: 17.97313408682493
+ Exchange-correlation energy: -4.12781520358118
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54833828178947
+
+ Total energy: -17.16452254742056
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_5.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626001 -0.626001
+ 2 H 2 0.686833 0.313167
+ 3 H 2 0.687166 0.312834
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67624016625997
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476509 -0.476509
+ 2 H 2 0.762573 0.237427
+ 3 H 2 0.760917 0.239083
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700117
+ 2 H 0.350430
+ 3 H 0.349685
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24403216 Y= 1.91913944 Z= -0.98700269 Total= 2.17182462
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90604743 -0.46832492 -0.32349945 -0.24938033
+ Fermi Energy [eV] : -6.785984
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016523 -0.0000016523
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021892
+ Total charge density g-space grids: -0.0000021892
+
+
+ Core Hamiltonian energy: 12.8230508068
+ Hartree energy: 17.9731351181
+ Exchange-correlation energy: -4.1278157603
+ Coulomb (electron-electron) energy: 17.5483530344
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.033257 0.264722 -0.133791
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.085103 0.685072 -0.343871
+ 1 1 gth_ppl 0.016271 -0.132318 0.065967
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.015971 0.130121 -0.064776
+ 1 1 core_overlap -0.000000 0.000001 -0.000000
+ 1 1 rho_core -0.177430 1.400811 -0.708873
+ 1 1 rho_elec 0.296092 -2.346172 1.188741
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000602 0.002236 0.003396
+
+ 2 2 overlap -0.050478 -0.219054 -0.085757
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.145775 -0.586567 -0.256419
+ 2 2 gth_ppl 0.026849 0.111648 0.046536
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.027687 -0.111422 -0.048681
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.021783 -0.075285 -0.034719
+ 2 2 rho_elec 0.216745 0.880124 0.379653
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.002128 -0.000555 0.000612
+
+ 3 2 overlap 0.083734 -0.045668 0.219549
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.230878 -0.098505 0.600291
+ 3 2 gth_ppl -0.043120 0.020670 -0.112502
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.043658 -0.018699 0.113457
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029091 -0.009718 0.077714
+ 3 2 rho_elec -0.345179 0.152309 -0.898346
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000938 0.000388 0.000162
+
+ Sum of total -0.002464 0.002069 0.004170
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164520335018658
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00212820 0.00055519 -0.00061230
+ 3 2 H 0.00093756 -0.00038795 -0.00016241
+ SUM OF ATOMIC FORCES 0.00306575 0.00016724 -0.00077471 0.00316654
+
+
+ *************************************************************************
+ *** 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 ***
+
+ --------------------------
+ OPTIMIZATION STEP: 6
+ --------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016516 -0.0000016516
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021885
+ Total charge density g-space grids: -0.0000021885
+
+
+ Core Hamiltonian energy: 12.8233713389
+ Hartree energy: 17.9728738463
+ Exchange-correlation energy: -4.1278749470
+ Coulomb (electron-electron) energy: 17.5486784145
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00073396 -17.1645202614 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016519 -0.0000016519
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021888
+ Total charge density g-space grids: -0.0000021888
+
+
+ Core Hamiltonian energy: 12.8225544555
+ Hartree energy: 17.9731850210
+ Exchange-correlation energy: -4.1278145504
+ Coulomb (electron-electron) energy: 17.5483437984
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00012615 -17.1649655735 -4.45E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016524 -0.0000016524
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021892
+ Total charge density g-space grids: -0.0000021892
+
+
+ Core Hamiltonian energy: 12.8231672749
+ Hartree energy: 17.9730821626
+ Exchange-correlation energy: -4.1278273424
+ Coulomb (electron-electron) energy: 17.5484233371
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00006467 -17.1644684046 4.97E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016523 -0.0000016523
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021892
+ Total charge density g-space grids: -0.0000021892
+
+
+ Core Hamiltonian energy: 12.8229265740
+ Hartree energy: 17.9731402329
+ Exchange-correlation energy: -4.1278158044
+ Coulomb (electron-electron) energy: 17.5483563836
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00003298 -17.1646394972 -1.71E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016523 -0.0000016523
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021892
+ Total charge density g-space grids: -0.0000021892
+
+
+ Core Hamiltonian energy: 12.8230563847
+ Hartree energy: 17.9731374989
+ Exchange-correlation energy: -4.1278158500
+ Coulomb (electron-electron) energy: 17.5483558426
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00000246 -17.1645124660 1.27E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016523 -0.0000016523
+ Core density on regular grids: 7.9999994631 -0.0000005369
+ Total charge density on r-space grids: -0.0000021892
+ Total charge density g-space grids: -0.0000021892
+
+ Overlap energy of the core charge distribution: 0.00000004627194
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82305638473241
+ Hartree energy: 17.97313749892099
+ Exchange-correlation energy: -4.12781585004604
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54835584262116
+
+ Total energy: -17.16451246603554
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_6.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.625999 -0.625999
+ 2 H 2 0.686835 0.313165
+ 3 H 2 0.687166 0.312834
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67624115437917
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476509 -0.476509
+ 2 H 2 0.762575 0.237425
+ 3 H 2 0.760917 0.239083
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700114
+ 2 H 0.350425
+ 3 H 0.349687
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.24403944 Y= 1.91912252 Z= -0.98701683 Total= 2.17181692
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90604530 -0.46832280 -0.32349724 -0.24937815
+ Fermi Energy [eV] : -6.785924
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164512466035539
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016479 -0.0000016479
+ Core density on regular grids: 7.9999994033 -0.0000005967
+ Total charge density on r-space grids: -0.0000022446
+ Total charge density g-space grids: -0.0000022446
+
+
+ Core Hamiltonian energy: 12.8230446009
+ Hartree energy: 17.9730689285
+ Exchange-correlation energy: -4.1277678798
+ Coulomb (electron-electron) energy: 17.5479919713
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00881078 -17.1645448502 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016472 -0.0000016472
+ Core density on regular grids: 7.9999994033 -0.0000005967
+ Total charge density on r-space grids: -0.0000022439
+ Total charge density g-space grids: -0.0000022439
+
+
+ Core Hamiltonian energy: 12.8221403148
+ Hartree energy: 17.9734134386
+ Exchange-correlation energy: -4.1277028216
+ Coulomb (electron-electron) energy: 17.5476425323
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00013230 -17.1650395681 -4.95E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016470 -0.0000016470
+ Core density on regular grids: 7.9999994033 -0.0000005967
+ Total charge density on r-space grids: -0.0000022436
+ Total charge density g-space grids: -0.0000022436
+
+
+ Core Hamiltonian energy: 12.8227699690
+ Hartree energy: 17.9730730770
+ Exchange-correlation energy: -4.1277591731
+ Coulomb (electron-electron) energy: 17.5479785994
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00018442 -17.1648066269 2.33E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016469 -0.0000016469
+ Core density on regular grids: 7.9999994033 -0.0000005967
+ Total charge density on r-space grids: -0.0000022436
+ Total charge density g-space grids: -0.0000022436
+
+
+ Core Hamiltonian energy: 12.8219938163
+ Hartree energy: 17.9734144272
+ Exchange-correlation energy: -4.1276976183
+ Coulomb (electron-electron) energy: 17.5476283925
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00015167 -17.1651798746 -3.73E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016469 -0.0000016469
+ Core density on regular grids: 7.9999994033 -0.0000005967
+ Total charge density on r-space grids: -0.0000022436
+ Total charge density g-space grids: -0.0000022436
+
+
+ Core Hamiltonian energy: 12.8227088133
+ Hartree energy: 17.9733878940
+ Exchange-correlation energy: -4.1277018865
+ Coulomb (electron-electron) energy: 17.5476517667
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00001196 -17.1644956790 6.84E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016469 -0.0000016469
+ Core density on regular grids: 7.9999994033 -0.0000005967
+ Total charge density on r-space grids: -0.0000022436
+ Total charge density g-space grids: -0.0000022436
+
+
+ Core Hamiltonian energy: 12.8226548139
+ Hartree energy: 17.9733875807
+ Exchange-correlation energy: -4.1277016601
+ Coulomb (electron-electron) energy: 17.5476498438
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00000064 -17.1645497653 -5.41E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000016469 -0.0000016469
+ Core density on regular grids: 7.9999994033 -0.0000005967
+ Total charge density on r-space grids: -0.0000022436
+ Total charge density g-space grids: -0.0000022436
+
+ Overlap energy of the core charge distribution: 0.00000004605680
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82265481394950
+ Hartree energy: 17.97338758072942
+ Exchange-correlation energy: -4.12770166007680
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54764984379061
+
+ Total energy: -17.16454976525591
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_6.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626060 -0.626060
+ 2 H 2 0.686803 0.313197
+ 3 H 2 0.687137 0.312863
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67578134375021
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476577 -0.476577
+ 2 H 2 0.762544 0.237456
+ 3 H 2 0.760879 0.239121
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700145
+ 2 H 0.350443
+ 3 H 0.349700
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.22939110 Y= 1.91712790 Z= -0.99391575 Total= 2.17160498
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90597287 -0.46831958 -0.32344545 -0.24936094
+ Fermi Energy [eV] : -6.785456
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164549765255909
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016387 -0.0000016387
+ Core density on regular grids: 7.9999993282 -0.0000006718
+ Total charge density on r-space grids: -0.0000023105
+ Total charge density g-space grids: -0.0000023105
+
+
+ Core Hamiltonian energy: 12.8216907049
+ Hartree energy: 17.9740579326
+ Exchange-correlation energy: -4.1274473077
+ Coulomb (electron-electron) energy: 17.5460883308
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00340909 -17.1645891705 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016390 -0.0000016390
+ Core density on regular grids: 7.9999993282 -0.0000006718
+ Total charge density on r-space grids: -0.0000023108
+ Total charge density g-space grids: -0.0000023108
+
+
+ Core Hamiltonian energy: 12.8221418554
+ Hartree energy: 17.9738811484
+ Exchange-correlation energy: -4.1274782904
+ Coulomb (electron-electron) energy: 17.5462636956
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00008617 -17.1643457869 2.43E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016392 -0.0000016392
+ Core density on regular grids: 7.9999993282 -0.0000006718
+ Total charge density on r-space grids: -0.0000023111
+ Total charge density g-space grids: -0.0000023111
+
+
+ Core Hamiltonian energy: 12.8217693778
+ Hartree energy: 17.9740639238
+ Exchange-correlation energy: -4.1274451675
+ Coulomb (electron-electron) energy: 17.5460752994
+ Maximum deviation from MO S-orthonormality 0.3220E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.6 0.00008119 -17.1645023662 -1.57E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016393 -0.0000016393
+ Core density on regular grids: 7.9999993282 -0.0000006718
+ Total charge density on r-space grids: -0.0000023111
+ Total charge density g-space grids: -0.0000023111
+
+
+ Core Hamiltonian energy: 12.8221483626
+ Hartree energy: 17.9739142020
+ Exchange-correlation energy: -4.1274720245
+ Coulomb (electron-electron) energy: 17.5462276891
+ Maximum deviation from MO S-orthonormality 0.2109E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00006542 -17.1642999602 2.02E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016393 -0.0000016393
+ Core density on regular grids: 7.9999993282 -0.0000006718
+ Total charge density on r-space grids: -0.0000023111
+ Total charge density g-space grids: -0.0000023111
+
+
+ Core Hamiltonian energy: 12.8218372181
+ Hartree energy: 17.9739207782
+ Exchange-correlation energy: -4.1274708930
+ Coulomb (electron-electron) energy: 17.5462214035
+ Maximum deviation from MO S-orthonormality 0.2554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00000338 -17.1646033970 -3.03E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016393 -0.0000016393
+ Core density on regular grids: 7.9999993282 -0.0000006718
+ Total charge density on r-space grids: -0.0000023111
+ Total charge density g-space grids: -0.0000023111
+
+ Overlap energy of the core charge distribution: 0.00000004562188
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82183721810994
+ Hartree energy: 17.97392077824065
+ Exchange-correlation energy: -4.12747089303922
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54622140347918
+
+ Total energy: -17.16460339698160
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_6.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626149 -0.626149
+ 2 H 2 0.686759 0.313241
+ 3 H 2 0.687092 0.312908
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67482937092590
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476721 -0.476721
+ 2 H 2 0.762462 0.237538
+ 3 H 2 0.760817 0.239183
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700149
+ 2 H 0.350440
+ 3 H 0.349706
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.20569664 Y= 1.91375749 Z= -1.00506153 Total= 2.17138838
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90583987 -0.46828727 -0.32337038 -0.24933034
+ Fermi Energy [eV] : -6.784624
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164603396981597
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016370 -0.0000016370
+ Core density on regular grids: 7.9999995024 -0.0000004976
+ Total charge density on r-space grids: -0.0000021346
+ Total charge density g-space grids: -0.0000021346
+
+
+ Core Hamiltonian energy: 12.8198540302
+ Hartree energy: 17.9749472362
+ Exchange-correlation energy: -4.1260670590
+ Coulomb (electron-electron) energy: 17.5366640512
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.06805402 -17.1641562975 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016290 -0.0000016290
+ Core density on regular grids: 7.9999995024 -0.0000004976
+ Total charge density on r-space grids: -0.0000021266
+ Total charge density g-space grids: -0.0000021266
+
+
+ Core Hamiltonian energy: 12.8027733628
+ Hartree energy: 17.9813850090
+ Exchange-correlation energy: -4.1248596286
+ Coulomb (electron-electron) energy: 17.5299882719
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8572E+00 0.1567E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00266348 -17.1735917618 -9.44E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016250 -0.0000016250
+ Core density on regular grids: 7.9999995024 -0.0000004976
+ Total charge density on r-space grids: -0.0000021226
+ Total charge density g-space grids: -0.0000021226
+
+
+ Core Hamiltonian energy: 12.8154053440
+ Hartree energy: 17.9776865309
+ Exchange-correlation energy: -4.1254547178
+ Coulomb (electron-electron) energy: 17.5335112014
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8584E+00 0.1567E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00190441 -17.1652533477 8.34E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016247 -0.0000016247
+ Core density on regular grids: 7.9999995024 -0.0000004976
+ Total charge density on r-space grids: -0.0000021223
+ Total charge density g-space grids: -0.0000021223
+
+
+ Core Hamiltonian energy: 12.8069743567
+ Hartree energy: 17.9805823509
+ Exchange-correlation energy: -4.1249210896
+ Coulomb (electron-electron) energy: 17.5304635278
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1567E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00131803 -17.1702548869 -5.00E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016247 -0.0000016247
+ Core density on regular grids: 7.9999995024 -0.0000004976
+ Total charge density on r-space grids: -0.0000021223
+ Total charge density g-space grids: -0.0000021223
+
+
+ Core Hamiltonian energy: 12.8131328863
+ Hartree energy: 17.9804645231
+ Exchange-correlation energy: -4.1249328747
+ Coulomb (electron-electron) energy: 17.5305160510
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8582E+00 0.1567E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00005063 -17.1642259702 6.03E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016247 -0.0000016247
+ Core density on regular grids: 7.9999995024 -0.0000004976
+ Total charge density on r-space grids: -0.0000021223
+ Total charge density g-space grids: -0.0000021223
+
+
+ Core Hamiltonian energy: 12.8129142781
+ Hartree energy: 17.9804490709
+ Exchange-correlation energy: -4.1249301265
+ Coulomb (electron-electron) energy: 17.5304878507
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8582E+00 0.1567E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00000537 -17.1644572823 -2.31E-04
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000016247 -0.0000016247
+ Core density on regular grids: 7.9999995024 -0.0000004976
+ Total charge density on r-space grids: -0.0000021223
+ Total charge density g-space grids: -0.0000021223
+
+ Overlap energy of the core charge distribution: 0.00000004104366
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81291427812226
+ Hartree energy: 17.98044907090451
+ Exchange-correlation energy: -4.12493012650098
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.53048785073104
+
+ Total energy: -17.16445728234539
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_6.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626391 -0.626391
+ 2 H 2 0.686705 0.313295
+ 3 H 2 0.686903 0.313097
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.555 -0.555
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.66381363715189
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.478385 -0.478385
+ 2 H 2 0.761197 0.238803
+ 3 H 2 0.760418 0.239582
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.698961
+ 2 H 0.349658
+ 3 H 0.349301
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.06489364 Y= 1.89012880 Z= -1.07070772 Total= 2.17329545
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90464136 -0.46739881 -0.32314022 -0.24907191
+ Fermi Energy [eV] : -6.777591
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164457282345392
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 4 ***
+ *******************************************************************************
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016089 -0.0000016089
+ Core density on regular grids: 7.9999993282 -0.0000006718
+ Total charge density on r-space grids: -0.0000022808
+ Total charge density g-space grids: -0.0000022808
+
+
+ Core Hamiltonian energy: 12.8129494052
+ Hartree energy: 17.9840310840
+ Exchange-correlation energy: -4.1247618603
+ Coulomb (electron-electron) energy: 17.5307767662
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8540E+00 0.1563E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.23572683 -17.1606718714 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016287 -0.0000016287
+ Core density on regular grids: 7.9999993282 -0.0000006718
+ Total charge density on r-space grids: -0.0000023005
+ Total charge density g-space grids: -0.0000023005
+
+
+ Core Hamiltonian energy: 12.8428202119
+ Hartree energy: 17.9713742829
+ Exchange-correlation energy: -4.1273609712
+ Coulomb (electron-electron) energy: 17.5454296329
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.8599E+00 0.1573E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00528072 -17.1460569767 1.46E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016369 -0.0000016369
+ Core density on regular grids: 7.9999993282 -0.0000006718
+ Total charge density on r-space grids: -0.0000023087
+ Total charge density g-space grids: -0.0000023087
+
+
+ Core Hamiltonian energy: 12.8173278268
+ Hartree energy: 17.9838211858
+ Exchange-correlation energy: -4.1256070849
+ Coulomb (electron-electron) energy: 17.5353419287
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1572E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00592455 -17.1573485725 -1.13E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016392 -0.0000016392
+ Core density on regular grids: 7.9999993282 -0.0000006718
+ Total charge density on r-space grids: -0.0000023110
+ Total charge density g-space grids: -0.0000023110
+
+
+ Core Hamiltonian energy: 12.8429821092
+ Hartree energy: 17.9732370735
+ Exchange-correlation energy: -4.1275383103
+ Coulomb (electron-electron) energy: 17.5463671095
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8600E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00476389 -17.1442096279 1.31E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016393 -0.0000016393
+ Core density on regular grids: 7.9999993282 -0.0000006718
+ Total charge density on r-space grids: -0.0000023111
+ Total charge density g-space grids: -0.0000023111
+
+
+ Core Hamiltonian energy: 12.8206371957
+ Hartree energy: 17.9738367125
+ Exchange-correlation energy: -4.1274600727
+ Coulomb (electron-electron) energy: 17.5459928485
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00026637 -17.1658766648 -2.17E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016393 -0.0000016393
+ Core density on regular grids: 7.9999993282 -0.0000006718
+ Total charge density on r-space grids: -0.0000023111
+ Total charge density g-space grids: -0.0000023111
+
+
+ Core Hamiltonian energy: 12.8217901167
+ Hartree energy: 17.9738886009
+ Exchange-correlation energy: -4.1274662603
+ Coulomb (electron-electron) energy: 17.5460873066
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00002493 -17.1646780430 1.20E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016393 -0.0000016393
+ Core density on regular grids: 7.9999993282 -0.0000006718
+ Total charge density on r-space grids: -0.0000023111
+ Total charge density g-space grids: -0.0000023111
+
+
+ Core Hamiltonian energy: 12.8218389965
+ Hartree energy: 17.9739087137
+ Exchange-correlation energy: -4.1274684674
+ Coulomb (electron-electron) energy: 17.5461419694
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00000686 -17.1646112575 6.68E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000016393 -0.0000016393
+ Core density on regular grids: 7.9999993282 -0.0000006718
+ Total charge density on r-space grids: -0.0000023111
+ Total charge density g-space grids: -0.0000023111
+
+ Overlap energy of the core charge distribution: 0.00000004562188
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82183899648251
+ Hartree energy: 17.97390871373814
+ Exchange-correlation energy: -4.12746846739743
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54614196944664
+
+ Total energy: -17.16461125746974
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_6.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626158 -0.626158
+ 2 H 2 0.686754 0.313246
+ 3 H 2 0.687088 0.312912
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67482938151557
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476724 -0.476724
+ 2 H 2 0.762460 0.237540
+ 3 H 2 0.760816 0.239184
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700159
+ 2 H 0.350447
+ 3 H 0.349709
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.20570178 Y= 1.91379100 Z= -1.00506136 Total= 2.17141833
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90584950 -0.46829686 -0.32338035 -0.24934029
+ Fermi Energy [eV] : -6.784894
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016393 -0.0000016393
+ Core density on regular grids: 7.9999993282 -0.0000006718
+ Total charge density on r-space grids: -0.0000023111
+ Total charge density g-space grids: -0.0000023111
+
+
+ Core Hamiltonian energy: 12.8218498969
+ Hartree energy: 17.9739220573
+ Exchange-correlation energy: -4.1274713972
+ Coulomb (electron-electron) energy: 17.5462259084
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.027916 0.263670 -0.136112
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.071263 0.682033 -0.349723
+ 1 1 gth_ppl 0.013597 -0.131694 0.067080
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.013345 0.129542 -0.065889
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.149326 1.396726 -0.721913
+ 1 1 rho_elec 0.248889 -2.338340 1.210079
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000634 0.001938 0.003520
+
+ 2 2 overlap -0.054154 -0.218668 -0.084037
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.155466 -0.585350 -0.251771
+ 2 2 gth_ppl 0.028689 0.111372 0.045625
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.029512 -0.111168 -0.047761
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022341 -0.074796 -0.034228
+ 2 2 rho_elec 0.231308 0.878357 0.372673
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.001475 -0.000252 0.000500
+
+ 3 2 overlap 0.082070 -0.045003 0.220149
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.226730 -0.096683 0.601495
+ 3 2 gth_ppl -0.042286 0.020322 -0.112705
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042857 -0.018374 0.113650
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029015 -0.009739 0.077425
+ 3 2 rho_elec -0.338902 0.149612 -0.900239
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000517 0.000135 -0.000225
+
+ Sum of total -0.001358 0.001820 0.003795
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164589943296924
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00147539 0.00025238 -0.00050017
+ 3 2 H 0.00051652 -0.00013501 0.00022522
+ SUM OF ATOMIC FORCES 0.00199191 0.00011737 -0.00027495 0.00201422
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016597 -0.0000016597
+ Core density on regular grids: 7.9999992933 -0.0000007067
+ Total charge density on r-space grids: -0.0000023664
+ Total charge density g-space grids: -0.0000023664
+
+
+ Core Hamiltonian energy: 12.8470138813
+ Hartree energy: 17.9585404441
+ Exchange-correlation energy: -4.1299609973
+ Coulomb (electron-electron) energy: 17.5561596126
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8492E+00 0.1598E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.32354019 -17.1572971742 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016357 -0.0000016357
+ Core density on regular grids: 7.9999992933 -0.0000007067
+ Total charge density on r-space grids: -0.0000023424
+ Total charge density g-space grids: -0.0000023424
+
+
+ Core Hamiltonian energy: 12.7985666929
+ Hartree energy: 17.9743382997
+ Exchange-correlation energy: -4.1269961988
+ Coulomb (electron-electron) energy: 17.5414945733
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8562E+00 0.1566E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00502140 -17.1869817083 -2.97E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016276 -0.0000016276
+ Core density on regular grids: 7.9999992933 -0.0000007067
+ Total charge density on r-space grids: -0.0000023343
+ Total charge density g-space grids: -0.0000023343
+
+
+ Core Hamiltonian energy: 12.8219136107
+ Hartree energy: 17.9648738799
+ Exchange-correlation energy: -4.1286161373
+ Coulomb (electron-electron) energy: 17.5523519022
+ Maximum deviation from MO S-orthonormality 0.5798E-15
+ Minimum/Maximum MO magnitude 0.8584E+00 0.1568E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00850605 -17.1747191489 1.23E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016246 -0.0000016246
+ Core density on regular grids: 7.9999992933 -0.0000007067
+ Total charge density on r-space grids: -0.0000023313
+ Total charge density g-space grids: -0.0000023313
+
+
+ Core Hamiltonian energy: 12.7936328410
+ Hartree energy: 17.9776377171
+ Exchange-correlation energy: -4.1263018081
+ Coulomb (electron-electron) energy: 17.5391731885
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8558E+00 0.1570E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00571918 -17.1879217521 -1.32E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016244 -0.0000016244
+ Core density on regular grids: 7.9999992933 -0.0000007067
+ Total charge density on r-space grids: -0.0000023311
+ Total charge density g-space grids: -0.0000023311
+
+
+ Core Hamiltonian energy: 12.8205391497
+ Hartree energy: 17.9765201151
+ Exchange-correlation energy: -4.1264729927
+ Coulomb (electron-electron) energy: 17.5401117454
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8583E+00 0.1570E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00051990 -17.1623042300 2.56E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016244 -0.0000016244
+ Core density on regular grids: 7.9999992933 -0.0000007067
+ Total charge density on r-space grids: -0.0000023311
+ Total charge density g-space grids: -0.0000023311
+
+
+ Core Hamiltonian energy: 12.8182707805
+ Hartree energy: 17.9765030329
+ Exchange-correlation energy: -4.1264586357
+ Coulomb (electron-electron) energy: 17.5400102131
+ Maximum deviation from MO S-orthonormality 0.1136E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00002421 -17.1645753245 -2.27E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016244 -0.0000016244
+ Core density on regular grids: 7.9999992933 -0.0000007067
+ Total charge density on r-space grids: -0.0000023311
+ Total charge density g-space grids: -0.0000023311
+
+
+ Core Hamiltonian energy: 12.8182646501
+ Hartree energy: 17.9764869289
+ Exchange-correlation energy: -4.1264537341
+ Coulomb (electron-electron) energy: 17.5399612621
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00000828 -17.1645926573 -1.73E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000016244 -0.0000016244
+ Core density on regular grids: 7.9999992933 -0.0000007067
+ Total charge density on r-space grids: -0.0000023311
+ Total charge density g-space grids: -0.0000023311
+
+ Overlap energy of the core charge distribution: 0.00000004372544
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81826465005513
+ Hartree energy: 17.97648692890915
+ Exchange-correlation energy: -4.12645373407224
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.53996126207968
+
+ Total energy: -17.16459265729736
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_6.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626326 -0.626326
+ 2 H 2 0.686690 0.313310
+ 3 H 2 0.686983 0.313017
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67045583836169
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477380 -0.477380
+ 2 H 2 0.761996 0.238004
+ 3 H 2 0.760624 0.239376
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.699809
+ 2 H 0.350211
+ 3 H 0.349595
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.13517280 Y= 1.90268619 Z= -1.03805595 Total= 2.17164606
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90531849 -0.46798322 -0.32320087 -0.24920906
+ Fermi Energy [eV] : -6.781323
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016244 -0.0000016244
+ Core density on regular grids: 7.9999992933 -0.0000007067
+ Total charge density on r-space grids: -0.0000023311
+ Total charge density g-space grids: -0.0000023311
+
+
+ Core Hamiltonian energy: 12.8182577714
+ Hartree energy: 17.9764774398
+ Exchange-correlation energy: -4.1264479521
+ Coulomb (electron-electron) energy: 17.5398839162
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.018189 0.261305 -0.140393
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.046215 0.675076 -0.360728
+ 1 1 gth_ppl 0.008778 -0.130170 0.069179
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.008607 0.128007 -0.067946
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.097906 1.387281 -0.745986
+ 1 1 rho_elec 0.162672 -2.320797 1.249537
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000532 0.000702 0.003663
+
+ 2 2 overlap -0.060774 -0.217534 -0.080710
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.172779 -0.581695 -0.242613
+ 2 2 gth_ppl 0.031947 0.110493 0.043802
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.032721 -0.110255 -0.045893
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.021867 -0.073029 -0.033377
+ 2 2 rho_elec 0.257322 0.872951 0.358945
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total 0.001128 0.000930 0.000155
+
+ 3 2 overlap 0.078963 -0.043771 0.221103
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.218994 -0.093381 0.603341
+ 3 2 gth_ppl -0.040725 0.019677 -0.112981
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.041329 -0.017752 0.113839
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.028750 -0.009712 0.076615
+ 3 2 rho_elec -0.327168 0.144679 -0.903085
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000143 -0.000260 -0.001168
+
+ Sum of total 0.001803 0.001372 0.002649
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164603243182238
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00112757 -0.00093032 -0.00015461
+ 3 2 H -0.00014287 0.00026043 0.00116828
+ SUM OF ATOMIC FORCES -0.00127044 -0.00066989 0.00101368 0.00175793
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000015845 -0.0000015845
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023308
+ Total charge density g-space grids: -0.0000023308
+
+
+ Core Hamiltonian energy: 12.8069699272
+ Hartree energy: 17.9895732370
+ Exchange-correlation energy: -4.1234295077
+ Coulomb (electron-electron) energy: 17.5223213423
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8515E+00 0.1565E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.26246941 -17.1597768448 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016126 -0.0000016126
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023589
+ Total charge density g-space grids: -0.0000023589
+
+
+ Core Hamiltonian energy: 12.8527948714
+ Hartree energy: 17.9703478232
+ Exchange-correlation energy: -4.1272067311
+ Coulomb (electron-electron) energy: 17.5439748343
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8610E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00848287 -17.1369545378 2.28E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016271 -0.0000016271
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023734
+ Total charge density g-space grids: -0.0000023734
+
+
+ Core Hamiltonian energy: 12.8120249308
+ Hartree energy: 17.9861693325
+ Exchange-correlation energy: -4.1248678376
+ Coulomb (electron-electron) energy: 17.5308227762
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8573E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00692765 -17.1595640756 -2.26E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016291 -0.0000016291
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023754
+ Total charge density g-space grids: -0.0000023754
+
+
+ Core Hamiltonian energy: 12.8434138560
+ Hartree energy: 17.9746108715
+ Exchange-correlation energy: -4.1269900212
+ Coulomb (electron-electron) energy: 17.5429389615
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8602E+00 0.1570E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00518949 -17.1418557949 1.77E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8189954269
+ Hartree energy: 17.9751099025
+ Exchange-correlation energy: -4.1269331336
+ Coulomb (electron-electron) energy: 17.5426958702
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00021141 -17.1657183054 -2.39E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8199179490
+ Hartree energy: 17.9751768873
+ Exchange-correlation energy: -4.1269385011
+ Coulomb (electron-electron) energy: 17.5427982419
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00002417 -17.1647341660 9.84E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8199821567
+ Hartree energy: 17.9752004441
+ Exchange-correlation energy: -4.1269408819
+ Coulomb (electron-electron) energy: 17.5428622614
+ Maximum deviation from MO S-orthonormality 0.9992E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00001017 -17.1646487824 8.54E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8199954196
+ Hartree energy: 17.9752108611
+ Exchange-correlation energy: -4.1269421372
+ Coulomb (electron-electron) energy: 17.5429085516
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00000687 -17.1646263578 2.24E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+ Overlap energy of the core charge distribution: 0.00000004463412
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81999541960524
+ Hartree energy: 17.97521086107720
+ Exchange-correlation energy: -4.12694213715978
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54290855162134
+
+ Total energy: -17.16462635775807
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_6.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626277 -0.626277
+ 2 H 2 0.686702 0.313298
+ 3 H 2 0.687021 0.312979
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67259139046281
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477063 -0.477063
+ 2 H 2 0.762232 0.237768
+ 3 H 2 0.760706 0.239294
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700028
+ 2 H 0.350356
+ 3 H 0.349669
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16503817 Y= 1.90760127 Z= -1.02411783 Total= 2.17140450
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90557056 -0.46815835 -0.32327180 -0.24927476
+ Fermi Energy [eV] : -6.783111
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8199992517
+ Hartree energy: 17.9752155611
+ Exchange-correlation energy: -4.1269433428
+ Coulomb (electron-electron) energy: 17.5429560880
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022291 0.262375 -0.138580
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.056751 0.678237 -0.356034
+ 1 1 gth_ppl 0.010801 -0.130874 0.068283
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010597 0.128731 -0.067074
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.119628 1.391589 -0.735782
+ 1 1 rho_elec 0.199071 -2.328725 1.232801
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000605 0.001333 0.003614
+
+ 2 2 overlap -0.057995 -0.218081 -0.082144
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.165535 -0.583466 -0.246584
+ 2 2 gth_ppl 0.030589 0.110924 0.044597
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031387 -0.110712 -0.046711
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022086 -0.073912 -0.033746
+ 2 2 rho_elec 0.246437 0.875579 0.364893
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total 0.000022 0.000332 0.000306
+
+ 3 2 overlap 0.080286 -0.044294 0.220724
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.222286 -0.094771 0.602617
+ 3 2 gth_ppl -0.041390 0.019951 -0.112880
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.041984 -0.018020 0.113785
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.028900 -0.009734 0.077001
+ 3 2 rho_elec -0.332166 0.146763 -0.901980
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000101 -0.000105 -0.000733
+
+ Sum of total 0.000526 0.001560 0.003187
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619031240083
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00002220 -0.00033196 -0.00030632
+ 3 2 H 0.00010058 0.00010495 0.00073258
+ SUM OF ATOMIC FORCES 0.00007839 -0.00022702 0.00042627 0.00048927
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016463 -0.0000016463
+ Core density on regular grids: 7.9999992546 -0.0000007454
+ Total charge density on r-space grids: -0.0000023917
+ Total charge density g-space grids: -0.0000023917
+
+
+ Core Hamiltonian energy: 12.8299069285
+ Hartree energy: 17.9682287328
+ Exchange-correlation energy: -4.1284275762
+ Coulomb (electron-electron) energy: 17.5503593634
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8558E+00 0.1578E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.14393263 -17.1631824162 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016352 -0.0000016352
+ Core density on regular grids: 7.9999992546 -0.0000007454
+ Total charge density on r-space grids: -0.0000023805
+ Total charge density g-space grids: -0.0000023805
+
+
+ Core Hamiltonian energy: 12.8105398234
+ Hartree energy: 17.9750699451
+ Exchange-correlation energy: -4.1271131952
+ Coulomb (electron-electron) energy: 17.5435222579
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8571E+00 0.1569E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00242056 -17.1743939279 -1.12E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016308 -0.0000016308
+ Core density on regular grids: 7.9999992546 -0.0000007454
+ Total charge density on r-space grids: -0.0000023762
+ Total charge density g-space grids: -0.0000023762
+
+
+ Core Hamiltonian energy: 12.8219610522
+ Hartree energy: 17.9697675611
+ Exchange-correlation energy: -4.1279661609
+ Coulomb (electron-electron) energy: 17.5488520609
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8582E+00 0.1570E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00356601 -17.1691280488 5.27E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992546 -0.0000007454
+ Total charge density on r-space grids: -0.0000023748
+ Total charge density g-space grids: -0.0000023748
+
+
+ Core Hamiltonian energy: 12.8085465435
+ Hartree energy: 17.9756552168
+ Exchange-correlation energy: -4.1268984826
+ Coulomb (electron-electron) energy: 17.5427709207
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8570E+00 0.1570E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00263624 -17.1755872236 -6.46E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992546 -0.0000007454
+ Total charge density on r-space grids: -0.0000023747
+ Total charge density g-space grids: -0.0000023747
+
+
+ Core Hamiltonian energy: 12.8209442850
+ Hartree energy: 17.9752113976
+ Exchange-correlation energy: -4.1269646009
+ Coulomb (electron-electron) energy: 17.5431278982
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00020247 -17.1636994195 1.19E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992546 -0.0000007454
+ Total charge density on r-space grids: -0.0000023747
+ Total charge density g-space grids: -0.0000023747
+
+
+ Core Hamiltonian energy: 12.8200516955
+ Hartree energy: 17.9751989535
+ Exchange-correlation energy: -4.1269589130
+ Coulomb (electron-electron) energy: 17.5430826228
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00001045 -17.1645987653 -8.99E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992546 -0.0000007454
+ Total charge density on r-space grids: -0.0000023747
+ Total charge density g-space grids: -0.0000023747
+
+
+ Core Hamiltonian energy: 12.8200432383
+ Hartree energy: 17.9751912060
+ Exchange-correlation energy: -4.1269568169
+ Coulomb (electron-electron) energy: 17.5430593153
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00000324 -17.1646128739 -1.41E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992546 -0.0000007454
+ Total charge density on r-space grids: -0.0000023747
+ Total charge density g-space grids: -0.0000023747
+
+ Overlap energy of the core charge distribution: 0.00000004465610
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82004323827644
+ Hartree energy: 17.97519120603963
+ Exchange-correlation energy: -4.12695681694730
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54305931529331
+
+ Total energy: -17.16461287388996
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_6.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626265 -0.626265
+ 2 H 2 0.686709 0.313291
+ 3 H 2 0.687026 0.312974
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67263959557184
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477051 -0.477051
+ 2 H 2 0.762240 0.237760
+ 3 H 2 0.760709 0.239291
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700020
+ 2 H 0.350350
+ 3 H 0.349667
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16582249 Y= 1.90768445 Z= -1.02374959 Total= 2.17136369
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90556719 -0.46815261 -0.32326358 -0.24926631
+ Fermi Energy [eV] : -6.782881
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992546 -0.0000007454
+ Total charge density on r-space grids: -0.0000023747
+ Total charge density g-space grids: -0.0000023747
+
+
+ Core Hamiltonian energy: 12.8200396751
+ Hartree energy: 17.9751862177
+ Exchange-correlation energy: -4.1269544157
+ Coulomb (electron-electron) energy: 17.5430237202
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022400 0.262398 -0.138529
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057032 0.678316 -0.355908
+ 1 1 gth_ppl 0.010855 -0.130892 0.068259
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010650 0.128748 -0.067051
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.120206 1.391692 -0.735517
+ 1 1 rho_elec 0.200039 -2.328916 1.232361
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000607 0.001346 0.003614
+
+ 2 2 overlap -0.057920 -0.218091 -0.082180
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.165341 -0.583507 -0.246687
+ 2 2 gth_ppl 0.030553 0.110933 0.044617
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031351 -0.110721 -0.046731
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022093 -0.073935 -0.033756
+ 2 2 rho_elec 0.246143 0.875640 0.365048
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000009 0.000319 0.000311
+
+ 3 2 overlap 0.080319 -0.044308 0.220709
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.222373 -0.094808 0.602595
+ 3 2 gth_ppl -0.041408 0.019958 -0.112877
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042001 -0.018027 0.113783
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.028903 -0.009736 0.077011
+ 3 2 rho_elec -0.332298 0.146820 -0.901946
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000109 -0.000100 -0.000724
+
+ Sum of total 0.000489 0.001565 0.003201
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619024126488
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00000920 -0.00031924 -0.00031131
+ 3 2 H 0.00010888 0.00010037 0.00072424
+ SUM OF ATOMIC FORCES 0.00011809 -0.00021887 0.00041293 0.00048203
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
+ *******************************************************************************
+
+ -------- Informations at step = 6 ------------
+ Optimization Method = CG
+ Total Energy = -17.1646190312
+ Real energy change = -0.0000986962
+ Decrease in energy = YES
+ Used time = 49.841
+
+ Convergence check :
+ Max. step size = 0.0581805997
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0233431803
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0021850428
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0008766814
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. in RMS gradients = YES
+ ---------------------------------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016217 -0.0000016217
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023680
+ Total charge density g-space grids: -0.0000023680
+
+
+ Core Hamiltonian energy: 12.8169555977
+ Hartree energy: 17.9778437309
+ Exchange-correlation energy: -4.1263450580
+ Coulomb (electron-electron) energy: 17.5396708266
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1569E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.05129509 -17.1644362307 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016265 -0.0000016265
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023728
+ Total charge density g-space grids: -0.0000023728
+
+
+ Core Hamiltonian energy: 12.8248922729
+ Hartree energy: 17.9747529820
+ Exchange-correlation energy: -4.1269452757
+ Coulomb (electron-electron) energy: 17.5429899058
+ Maximum deviation from MO S-orthonormality 0.2331E-14
+ Minimum/Maximum MO magnitude 0.8585E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00126231 -17.1601905220 4.25E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016287 -0.0000016287
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023750
+ Total charge density g-space grids: -0.0000023750
+
+
+ Core Hamiltonian energy: 12.8188649731
+ Hartree energy: 17.9773881151
+ Exchange-correlation energy: -4.1265366251
+ Coulomb (electron-electron) energy: 17.5405953594
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00129221 -17.1631740381 -2.98E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8246200044
+ Hartree energy: 17.9750862824
+ Exchange-correlation energy: -4.1269557925
+ Coulomb (electron-electron) energy: 17.5429855721
+ Maximum deviation from MO S-orthonormality 0.2554E-14
+ Minimum/Maximum MO magnitude 0.8585E+00 0.1570E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00103380 -17.1601400070 3.03E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8197649377
+ Hartree energy: 17.9752013763
+ Exchange-correlation energy: -4.1269404960
+ Coulomb (electron-electron) energy: 17.5429101288
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00004971 -17.1648646832 -4.72E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8199876608
+ Hartree energy: 17.9752102565
+ Exchange-correlation energy: -4.1269417948
+ Coulomb (electron-electron) energy: 17.5429273588
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00000353 -17.1646343788 2.30E-04
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+ Overlap energy of the core charge distribution: 0.00000004463412
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81998766075082
+ Hartree energy: 17.97521025648762
+ Exchange-correlation energy: -4.12694179478694
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54292735884078
+
+ Total energy: -17.16463437882922
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_6.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626273 -0.626273
+ 2 H 2 0.686705 0.313295
+ 3 H 2 0.687022 0.312978
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67258666191090
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477061 -0.477061
+ 2 H 2 0.762233 0.237767
+ 3 H 2 0.760706 0.239294
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700023
+ 2 H 0.350352
+ 3 H 0.349668
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16504087 Y= 1.90758227 Z= -1.02411983 Total= 2.17138896
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90556838 -0.46815616 -0.32326928 -0.24927230
+ Fermi Energy [eV] : -6.783044
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8199956659
+ Hartree energy: 17.9752183839
+ Exchange-correlation energy: -4.1269425798
+ Coulomb (electron-electron) energy: 17.5429510884
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022291 0.262374 -0.138579
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.056750 0.678237 -0.356033
+ 1 1 gth_ppl 0.010801 -0.130874 0.068283
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010597 0.128731 -0.067075
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.119630 1.391586 -0.735784
+ 1 1 rho_elec 0.199071 -2.328720 1.232803
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000605 0.001333 0.003614
+
+ 2 2 overlap -0.057995 -0.218080 -0.082143
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.165536 -0.583466 -0.246584
+ 2 2 gth_ppl 0.030589 0.110923 0.044597
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031387 -0.110711 -0.046710
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022086 -0.073913 -0.033746
+ 2 2 rho_elec 0.246438 0.875579 0.364893
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total 0.000022 0.000332 0.000306
+
+ 3 2 overlap 0.080286 -0.044294 0.220723
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.222286 -0.094771 0.602617
+ 3 2 gth_ppl -0.041390 0.019951 -0.112880
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.041984 -0.018020 0.113785
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.028900 -0.009735 0.077002
+ 3 2 rho_elec -0.332166 0.146764 -0.901980
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000101 -0.000105 -0.000733
+
+ Sum of total 0.000526 0.001560 0.003187
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619031250194
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00002227 -0.00033189 -0.00030641
+ 3 2 H 0.00010082 0.00010491 0.00073326
+ SUM OF ATOMIC FORCES 0.00007855 -0.00022699 0.00042685 0.00048979
+
+
+ *************************************************************************
+ *** 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 ***
+
+ --------------------------
+ OPTIMIZATION STEP: 7
+ --------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016306 -0.0000016306
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023769
+ Total charge density g-space grids: -0.0000023769
+
+
+ Core Hamiltonian energy: 12.8206384554
+ Hartree energy: 17.9747005644
+ Exchange-correlation energy: -4.1270601110
+ Coulomb (electron-electron) energy: 17.5435822814
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.01035380 -17.1646115925 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016297 -0.0000016297
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023760
+ Total charge density g-space grids: -0.0000023760
+
+
+ Core Hamiltonian energy: 12.8190968514
+ Hartree energy: 17.9752839034
+ Exchange-correlation energy: -4.1269462961
+ Coulomb (electron-electron) energy: 17.5429607263
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00023132 -17.1654560425 -8.44E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023756
+ Total charge density g-space grids: -0.0000023756
+
+
+ Core Hamiltonian energy: 12.8202010118
+ Hartree energy: 17.9747840107
+ Exchange-correlation energy: -4.1270238477
+ Coulomb (electron-electron) energy: 17.5434207147
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1570E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00025709 -17.1649293265 5.27E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8190782394
+ Hartree energy: 17.9752446698
+ Exchange-correlation energy: -4.1269399995
+ Coulomb (electron-electron) energy: 17.5429427586
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00020683 -17.1655075916 -5.78E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8200496351
+ Hartree energy: 17.9752192253
+ Exchange-correlation energy: -4.1269434185
+ Coulomb (electron-electron) energy: 17.5429602495
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00001115 -17.1645650594 9.43E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8199999263
+ Hartree energy: 17.9752175318
+ Exchange-correlation energy: -4.1269430688
+ Coulomb (electron-electron) energy: 17.5429566928
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00000072 -17.1646161119 -5.11E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+ Overlap energy of the core charge distribution: 0.00000004463412
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81999992631242
+ Hartree energy: 17.97521753183834
+ Exchange-correlation energy: -4.12694306880770
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54295669281480
+
+ Total energy: -17.16461611193766
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_7.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626270 -0.626270
+ 2 H 2 0.686707 0.313293
+ 3 H 2 0.687023 0.312977
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67258945768301
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477060 -0.477060
+ 2 H 2 0.762234 0.237766
+ 3 H 2 0.760706 0.239294
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700018
+ 2 H 0.350349
+ 3 H 0.349667
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16503757 Y= 1.90756704 Z= -1.02412008 Total= 2.17137545
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90556493 -0.46815265 -0.32326545 -0.24926865
+ Fermi Energy [eV] : -6.782945
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164616111937661
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016364 -0.0000016364
+ Core density on regular grids: 7.9999993870 -0.0000006130
+ Total charge density on r-space grids: -0.0000022495
+ Total charge density g-space grids: -0.0000022495
+
+
+ Core Hamiltonian energy: 12.8372884494
+ Hartree energy: 17.9673095848
+ Exchange-correlation energy: -4.1355510629
+ Coulomb (electron-electron) energy: 17.6013963066
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8569E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.03291282 -17.1638434922 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016434 -0.0000016434
+ Core density on regular grids: 7.9999993870 -0.0000006130
+ Total charge density on r-space grids: -0.0000022564
+ Total charge density g-space grids: -0.0000022564
+
+
+ Core Hamiltonian energy: 12.9267675107
+ Hartree energy: 17.9330826423
+ Exchange-correlation energy: -4.1421279886
+ Coulomb (electron-electron) energy: 17.6373005819
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8622E+00 0.1595E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.01323909 -17.1151682991 4.87E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016393 -0.0000016393
+ Core density on regular grids: 7.9999993870 -0.0000006130
+ Total charge density on r-space grids: -0.0000022523
+ Total charge density g-space grids: -0.0000022523
+
+
+ Core Hamiltonian energy: 12.8630007400
+ Hartree energy: 17.9371228980
+ Exchange-correlation energy: -4.1419702018
+ Coulomb (electron-electron) energy: 17.6352400215
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8561E+00 0.1593E+01
+ 3 Pulay/Diag. 0.50E+00 0.6 0.00491466 -17.1747370274 -5.96E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016397 -0.0000016397
+ Core density on regular grids: 7.9999993870 -0.0000006130
+ Total charge density on r-space grids: -0.0000022528
+ Total charge density g-space grids: -0.0000022528
+
+
+ Core Hamiltonian energy: 12.8761914401
+ Hartree energy: 17.9365100603
+ Exchange-correlation energy: -4.1422015361
+ Coulomb (electron-electron) energy: 17.6367619037
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8574E+00 0.1591E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00088101 -17.1623904993 1.23E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016396 -0.0000016396
+ Core density on regular grids: 7.9999993870 -0.0000006130
+ Total charge density on r-space grids: -0.0000022526
+ Total charge density g-space grids: -0.0000022526
+
+
+ Core Hamiltonian energy: 12.8737037845
+ Hartree energy: 17.9367582901
+ Exchange-correlation energy: -4.1422133998
+ Coulomb (electron-electron) energy: 17.6369428558
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8572E+00 0.1591E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00013946 -17.1646417887 -2.25E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016396 -0.0000016396
+ Core density on regular grids: 7.9999993870 -0.0000006130
+ Total charge density on r-space grids: -0.0000022526
+ Total charge density g-space grids: -0.0000022526
+
+
+ Core Hamiltonian energy: 12.8740471194
+ Hartree energy: 17.9368725515
+ Exchange-correlation energy: -4.1422273786
+ Coulomb (electron-electron) energy: 17.6371301191
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8572E+00 0.1591E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00005533 -17.1641981713 4.44E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016396 -0.0000016396
+ Core density on regular grids: 7.9999993870 -0.0000006130
+ Total charge density on r-space grids: -0.0000022526
+ Total charge density g-space grids: -0.0000022526
+
+
+ Core Hamiltonian energy: 12.8741615778
+ Hartree energy: 17.9369097378
+ Exchange-correlation energy: -4.1422329389
+ Coulomb (electron-electron) energy: 17.6372384934
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.8572E+00 0.1591E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00001456 -17.1640520868 1.46E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016396 -0.0000016396
+ Core density on regular grids: 7.9999993870 -0.0000006130
+ Total charge density on r-space grids: -0.0000022526
+ Total charge density g-space grids: -0.0000022526
+
+
+ Core Hamiltonian energy: 12.8741813070
+ Hartree energy: 17.9369119170
+ Exchange-correlation energy: -4.1422354358
+ Coulomb (electron-electron) energy: 17.6372940835
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.8572E+00 0.1591E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00000749 -17.1640326754 1.94E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -8.0000016396 -0.0000016396
+ Core density on regular grids: 7.9999993870 -0.0000006130
+ Total charge density on r-space grids: -0.0000022526
+ Total charge density g-space grids: -0.0000022526
+
+ Overlap energy of the core charge distribution: 0.00000008238221
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.87418130697211
+ Hartree energy: 17.93691191702759
+ Exchange-correlation energy: -4.14223543584625
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.63729408346405
+
+ Total energy: -17.16403267537918
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_7.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.623708 -0.623708
+ 2 H 2 0.688253 0.311747
+ 3 H 2 0.688039 0.311961
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.549 -0.549
+ 2 H 2 1.000 0.725 0.275
+ 3 H 2 1.000 0.726 0.274
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.73864912329498
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.467058 -0.467058
+ 2 H 2 0.765132 0.234868
+ 3 H 2 0.767810 0.232190
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.705596
+ 2 H 0.352287
+ 3 H 0.353307
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.13970635 Y= 1.90532939 Z= -1.02454081 Total= 2.16782883
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.91313205 -0.47277816 -0.32537143 -0.25090137
+ Fermi Energy [eV] : -6.827373
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164032675379183
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016313 -0.0000016313
+ Core density on regular grids: 7.9999994228 -0.0000005772
+ Total charge density on r-space grids: -0.0000022085
+ Total charge density g-space grids: -0.0000022085
+
+
+ Core Hamiltonian energy: 12.9131357858
+ Hartree energy: 17.8945142114
+ Exchange-correlation energy: -4.1337871235
+ Coulomb (electron-electron) energy: 17.5587356778
+ Maximum deviation from MO S-orthonormality 0.2260E-15
+ Minimum/Maximum MO magnitude 0.8608E+00 0.1646E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.15554495 -17.1590276552 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000015975 -0.0000015975
+ Core density on regular grids: 7.9999994228 -0.0000005772
+ Total charge density on r-space grids: -0.0000021747
+ Total charge density g-space grids: -0.0000021747
+
+
+ Core Hamiltonian energy: 12.4822285070
+ Hartree energy: 18.0574981519
+ Exchange-correlation energy: -4.1023410117
+ Coulomb (electron-electron) energy: 17.3862069824
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.8364E+00 0.1522E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.06723486 -17.3955048817 -2.36E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016164 -0.0000016164
+ Core density on regular grids: 7.9999994228 -0.0000005772
+ Total charge density on r-space grids: -0.0000021936
+ Total charge density g-space grids: -0.0000021936
+
+
+ Core Hamiltonian energy: 12.8047869298
+ Hartree energy: 18.0357250686
+ Exchange-correlation energy: -4.1040822782
+ Coulomb (electron-electron) energy: 17.4024196990
+ Maximum deviation from MO S-orthonormality 0.2887E-14
+ Minimum/Maximum MO magnitude 0.8657E+00 0.1532E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.02454275 -17.0964608087 2.99E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016146 -0.0000016146
+ Core density on regular grids: 7.9999994228 -0.0000005772
+ Total charge density on r-space grids: -0.0000021917
+ Total charge density g-space grids: -0.0000021917
+
+
+ Core Hamiltonian energy: 12.7300619015
+ Hartree energy: 18.0375243514
+ Exchange-correlation energy: -4.1032044587
+ Coulomb (electron-electron) energy: 17.3965114420
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8589E+00 0.1539E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00372758 -17.1685087348 -7.20E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016153 -0.0000016153
+ Core density on regular grids: 7.9999994228 -0.0000005772
+ Total charge density on r-space grids: -0.0000021925
+ Total charge density g-space grids: -0.0000021925
+
+
+ Core Hamiltonian energy: 12.7395394915
+ Hartree energy: 18.0364278354
+ Exchange-correlation energy: -4.1031478642
+ Coulomb (electron-electron) energy: 17.3957708792
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8597E+00 0.1538E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00064673 -17.1600710662 8.44E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016154 -0.0000016154
+ Core density on regular grids: 7.9999994228 -0.0000005772
+ Total charge density on r-space grids: -0.0000021926
+ Total charge density g-space grids: -0.0000021926
+
+
+ Core Hamiltonian energy: 12.7378719366
+ Hartree energy: 18.0359278104
+ Exchange-correlation energy: -4.1030705187
+ Coulomb (electron-electron) energy: 17.3949451647
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8596E+00 0.1538E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00025750 -17.1621613007 -2.09E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016155 -0.0000016155
+ Core density on regular grids: 7.9999994228 -0.0000005772
+ Total charge density on r-space grids: -0.0000021927
+ Total charge density g-space grids: -0.0000021927
+
+
+ Core Hamiltonian energy: 12.7373162927
+ Hartree energy: 18.0357396378
+ Exchange-correlation energy: -4.1030328546
+ Coulomb (electron-electron) energy: 17.3944455739
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8595E+00 0.1538E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00006447 -17.1628674529 -7.06E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016155 -0.0000016155
+ Core density on regular grids: 7.9999994228 -0.0000005772
+ Total charge density on r-space grids: -0.0000021927
+ Total charge density g-space grids: -0.0000021927
+
+
+ Core Hamiltonian energy: 12.7371821791
+ Hartree energy: 18.0357434952
+ Exchange-correlation energy: -4.1030142877
+ Coulomb (electron-electron) energy: 17.3942039846
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8595E+00 0.1538E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00002989 -17.1629791424 -1.12E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016155 -0.0000016155
+ Core density on regular grids: 7.9999994228 -0.0000005772
+ Total charge density on r-space grids: -0.0000021927
+ Total charge density g-space grids: -0.0000021927
+
+
+ Core Hamiltonian energy: 12.7372518619
+ Hartree energy: 18.0356773831
+ Exchange-correlation energy: -4.1029989409
+ Coulomb (electron-electron) energy: 17.3939473714
+ Maximum deviation from MO S-orthonormality 0.2887E-14
+ Minimum/Maximum MO magnitude 0.8595E+00 0.1538E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00003480 -17.1629602248 1.89E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016155 -0.0000016155
+ Core density on regular grids: 7.9999994228 -0.0000005772
+ Total charge density on r-space grids: -0.0000021927
+ Total charge density g-space grids: -0.0000021927
+
+
+ Core Hamiltonian energy: 12.7372038642
+ Hartree energy: 18.0356883862
+ Exchange-correlation energy: -4.1029949516
+ Coulomb (electron-electron) energy: 17.3938734151
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8595E+00 0.1538E+01
+ 10 Pulay/Diag. 0.50E+00 0.6 0.00000996 -17.1629932301 -3.30E-05
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -8.0000016155 -0.0000016155
+ Core density on regular grids: 7.9999994228 -0.0000005772
+ Total charge density on r-space grids: -0.0000021927
+ Total charge density g-space grids: -0.0000021927
+
+ Overlap energy of the core charge distribution: 0.00000001698392
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.73720386424306
+ Hartree energy: 18.03568838618381
+ Exchange-correlation energy: -4.10299495160501
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.39387341512858
+
+ Total energy: -17.16299323010906
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_7.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.629145 -0.629145
+ 2 H 2 0.684671 0.315329
+ 3 H 2 0.686184 0.313816
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.561 -0.561
+ 2 H 2 1.000 0.721 0.279
+ 3 H 2 1.000 0.718 0.282
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.57122517836923
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.492185 -0.492185
+ 2 H 2 0.757456 0.242544
+ 3 H 2 0.750360 0.249640
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.691092
+ 2 H 0.347193
+ 3 H 0.343897
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.20510405 Y= 1.90976569 Z= -1.02267687 Total= 2.17603783
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.89398345 -0.46067804 -0.32001381 -0.24670864
+ Fermi Energy [eV] : -6.713283
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.162993230109059
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016071 -0.0000016071
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023534
+ Total charge density g-space grids: -0.0000023534
+
+
+ Core Hamiltonian energy: 12.5220227814
+ Hartree energy: 18.2298293044
+ Exchange-correlation energy: -4.0710349380
+ Coulomb (electron-electron) energy: 17.2388973901
+ Maximum deviation from MO S-orthonormality 0.9992E-15
+ Minimum/Maximum MO magnitude 0.8520E+00 0.1428E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.24672054 -17.1520733535 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016644 -0.0000016644
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000024107
+ Total charge density g-space grids: -0.0000024107
+
+
+ Core Hamiltonian energy: 13.2738203909
+ Hartree energy: 17.9378195023
+ Exchange-correlation energy: -4.1264253938
+ Coulomb (electron-electron) energy: 17.5428437564
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.9013E+00 0.1599E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.11586557 -16.7476760018 4.04E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016269 -0.0000016269
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.7204193379
+ Hartree energy: 17.9748358034
+ Exchange-correlation energy: -4.1248729363
+ Coulomb (electron-electron) energy: 17.5252205668
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8486E+00 0.1584E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.04166585 -17.2625082963 -5.15E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016309 -0.0000016309
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023771
+ Total charge density g-space grids: -0.0000023771
+
+
+ Core Hamiltonian energy: 12.8341945641
+ Hartree energy: 17.9714900686
+ Exchange-correlation energy: -4.1267106076
+ Coulomb (electron-electron) energy: 17.5375637534
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8592E+00 0.1569E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00674385 -17.1539164762 1.09E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023759
+ Total charge density g-space grids: -0.0000023759
+
+
+ Core Hamiltonian energy: 12.8157929209
+ Hartree energy: 17.9736924916
+ Exchange-correlation energy: -4.1267937811
+ Coulomb (electron-electron) energy: 17.5391552158
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00122195 -17.1701988698 -1.63E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023757
+ Total charge density g-space grids: -0.0000023757
+
+
+ Core Hamiltonian energy: 12.8188099046
+ Hartree energy: 17.9747511252
+ Exchange-correlation energy: -4.1268895376
+ Coulomb (electron-electron) energy: 17.5407826748
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00049940 -17.1662190090 3.98E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8198939686
+ Hartree energy: 17.9750721641
+ Exchange-correlation energy: -4.1269229508
+ Coulomb (electron-electron) energy: 17.5417252610
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00013057 -17.1648473193 1.37E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8200566777
+ Hartree energy: 17.9751012706
+ Exchange-correlation energy: -4.1269367786
+ Coulomb (electron-electron) energy: 17.5422308964
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00007046 -17.1646693316 1.78E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8199683271
+ Hartree energy: 17.9752191742
+ Exchange-correlation energy: -4.1269440441
+ Coulomb (electron-electron) energy: 17.5426813422
+ Maximum deviation from MO S-orthonormality 0.9992E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00006269 -17.1646470441 2.23E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8200466920
+ Hartree energy: 17.9751962803
+ Exchange-correlation energy: -4.1269431279
+ Coulomb (electron-electron) energy: 17.5428198089
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 10 Pulay/Diag. 0.50E+00 0.6 0.00001888 -17.1645906569 5.64E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8199890187
+ Hartree energy: 17.9752123457
+ Exchange-correlation energy: -4.1269427051
+ Coulomb (electron-electron) energy: 17.5428999948
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 11 Pulay/Diag. 0.50E+00 0.6 0.00000912 -17.1646318420 -4.12E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+ Overlap energy of the core charge distribution: 0.00000004463412
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81998901870656
+ Hartree energy: 17.97521234570055
+ Exchange-correlation energy: -4.12694270511884
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54289999483278
+
+ Total energy: -17.16463184199246
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_7.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626276 -0.626276
+ 2 H 2 0.686704 0.313296
+ 3 H 2 0.687020 0.312980
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67259283207214
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.477062 -0.477062
+ 2 H 2 0.762233 0.237767
+ 3 H 2 0.760705 0.239295
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700027
+ 2 H 0.350353
+ 3 H 0.349672
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16504199 Y= 1.90758855 Z= -1.02413533 Total= 2.17140188
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90557169 -0.46815946 -0.32327285 -0.24927576
+ Fermi Energy [eV] : -6.783138
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992537 -0.0000007463
+ Total charge density on r-space grids: -0.0000023755
+ Total charge density g-space grids: -0.0000023755
+
+
+ Core Hamiltonian energy: 12.8200005019
+ Hartree energy: 17.9752144684
+ Exchange-correlation energy: -4.1269435003
+ Coulomb (electron-electron) energy: 17.5429568441
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022291 0.262375 -0.138580
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.056751 0.678237 -0.356033
+ 1 1 gth_ppl 0.010801 -0.130874 0.068283
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010597 0.128731 -0.067075
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.119628 1.391586 -0.735784
+ 1 1 rho_elec 0.199072 -2.328723 1.232803
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000605 0.001333 0.003614
+
+ 2 2 overlap -0.057995 -0.218081 -0.082144
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.165535 -0.583466 -0.246584
+ 2 2 gth_ppl 0.030589 0.110923 0.044597
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031387 -0.110711 -0.046710
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022086 -0.073913 -0.033746
+ 2 2 rho_elec 0.246436 0.875579 0.364894
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total 0.000022 0.000331 0.000306
+
+ 3 2 overlap 0.080286 -0.044294 0.220724
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.222286 -0.094771 0.602617
+ 3 2 gth_ppl -0.041390 0.019951 -0.112880
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.041984 -0.018020 0.113785
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.028900 -0.009734 0.077001
+ 3 2 rho_elec -0.332167 0.146764 -0.901980
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000101 -0.000105 -0.000733
+
+ Sum of total 0.000526 0.001560 0.003187
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619031245362
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00002187 -0.00033108 -0.00030600
+ 3 2 H 0.00010067 0.00010486 0.00073277
+ SUM OF ATOMIC FORCES 0.00007880 -0.00022622 0.00042676 0.00048940
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016470 -0.0000016470
+ Core density on regular grids: 7.9999993150 -0.0000006850
+ Total charge density on r-space grids: -0.0000023320
+ Total charge density g-space grids: -0.0000023320
+
+
+ Core Hamiltonian energy: 13.0941227382
+ Hartree energy: 17.7608047184
+ Exchange-correlation energy: -4.1779586537
+ Coulomb (electron-electron) energy: 17.8213562604
+ Maximum deviation from MO S-orthonormality 0.3504E-15
+ Minimum/Maximum MO magnitude 0.8574E+00 0.1789E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.24313246 -17.1559216825 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016060 -0.0000016060
+ Core density on regular grids: 7.9999993150 -0.0000006850
+ Total charge density on r-space grids: -0.0000022910
+ Total charge density g-space grids: -0.0000022910
+
+
+ Core Hamiltonian energy: 12.5113284725
+ Hartree energy: 17.9794993871
+ Exchange-correlation energy: -4.1352516531
+ Coulomb (electron-electron) energy: 17.5888226340
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8266E+00 0.1554E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.08484187 -17.4773142789 -3.21E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016360 -0.0000016360
+ Core density on regular grids: 7.9999993150 -0.0000006850
+ Total charge density on r-space grids: -0.0000023210
+ Total charge density g-space grids: -0.0000023210
+
+
+ Core Hamiltonian energy: 12.9228040608
+ Hartree energy: 17.9533616078
+ Exchange-correlation energy: -4.1365308443
+ Coulomb (electron-electron) energy: 17.6047057637
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.8648E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.03303578 -17.0932556610 3.84E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016324 -0.0000016324
+ Core density on regular grids: 7.9999993150 -0.0000006850
+ Total charge density on r-space grids: -0.0000023174
+ Total charge density g-space grids: -0.0000023174
+
+
+ Core Hamiltonian energy: 12.8308664055
+ Hartree energy: 17.9588023332
+ Exchange-correlation energy: -4.1348541033
+ Coulomb (electron-electron) energy: 17.5938668675
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8562E+00 0.1582E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00640358 -17.1780758500 -8.48E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016334 -0.0000016334
+ Core density on regular grids: 7.9999993150 -0.0000006850
+ Total charge density on r-space grids: -0.0000023184
+ Total charge density g-space grids: -0.0000023184
+
+
+ Core Hamiltonian energy: 12.8499415714
+ Hartree energy: 17.9571952657
+ Exchange-correlation energy: -4.1347678531
+ Coulomb (electron-electron) energy: 17.5927518843
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1580E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00089136 -17.1605215013 1.76E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016335 -0.0000016335
+ Core density on regular grids: 7.9999993150 -0.0000006850
+ Total charge density on r-space grids: -0.0000023185
+ Total charge density g-space grids: -0.0000023185
+
+
+ Core Hamiltonian energy: 12.8476197353
+ Hartree energy: 17.9564907420
+ Exchange-correlation energy: -4.1346552519
+ Coulomb (electron-electron) energy: 17.5915527109
+ Maximum deviation from MO S-orthonormality 0.9389E-15
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1581E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00034962 -17.1634352599 -2.91E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016336 -0.0000016336
+ Core density on regular grids: 7.9999993150 -0.0000006850
+ Total charge density on r-space grids: -0.0000023187
+ Total charge density g-space grids: -0.0000023187
+
+
+ Core Hamiltonian energy: 12.8468868825
+ Hartree energy: 17.9562446580
+ Exchange-correlation energy: -4.1346019565
+ Coulomb (electron-electron) energy: 17.5908509724
+ Maximum deviation from MO S-orthonormality 0.5551E-15
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1581E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00008861 -17.1643609013 -9.26E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016336 -0.0000016336
+ Core density on regular grids: 7.9999993150 -0.0000006850
+ Total charge density on r-space grids: -0.0000023186
+ Total charge density g-space grids: -0.0000023186
+
+
+ Core Hamiltonian energy: 12.8467350606
+ Hartree energy: 17.9562411454
+ Exchange-correlation energy: -4.1345758117
+ Coulomb (electron-electron) energy: 17.5905148651
+ Maximum deviation from MO S-orthonormality 0.1233E-14
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1581E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00004162 -17.1644900910 -1.29E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016336 -0.0000016336
+ Core density on regular grids: 7.9999993150 -0.0000006850
+ Total charge density on r-space grids: -0.0000023186
+ Total charge density g-space grids: -0.0000023186
+
+
+ Core Hamiltonian energy: 12.8468120633
+ Hartree energy: 17.9561535883
+ Exchange-correlation energy: -4.1345539117
+ Coulomb (electron-electron) energy: 17.5901541847
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1581E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00004763 -17.1644787454 1.13E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016336 -0.0000016336
+ Core density on regular grids: 7.9999993150 -0.0000006850
+ Total charge density on r-space grids: -0.0000023186
+ Total charge density g-space grids: -0.0000023186
+
+
+ Core Hamiltonian energy: 12.8467575942
+ Hartree energy: 17.9561680825
+ Exchange-correlation energy: -4.1345479962
+ Coulomb (electron-electron) energy: 17.5900501395
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1581E+01
+ 10 Pulay/Diag. 0.50E+00 0.6 0.00001375 -17.1645128048 -3.41E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016336 -0.0000016336
+ Core density on regular grids: 7.9999993150 -0.0000006850
+ Total charge density on r-space grids: -0.0000023186
+ Total charge density g-space grids: -0.0000023186
+
+
+ Core Hamiltonian energy: 12.8467961138
+ Hartree energy: 17.9561580090
+ Exchange-correlation energy: -4.1345452513
+ Coulomb (electron-electron) energy: 17.5899905688
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1581E+01
+ 11 Pulay/Diag. 0.50E+00 0.6 0.00000641 -17.1644816139 3.12E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -8.0000016336 -0.0000016336
+ Core density on regular grids: 7.9999993150 -0.0000006850
+ Total charge density on r-space grids: -0.0000023186
+ Total charge density g-space grids: -0.0000023186
+
+ Overlap energy of the core charge distribution: 0.00000006054819
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.84679611378764
+ Hartree energy: 17.95615800896868
+ Exchange-correlation energy: -4.13454525128124
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.58999056876948
+
+ Total energy: -17.16448161389157
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_7.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.625058 -0.625058
+ 2 H 2 0.687457 0.312543
+ 3 H 2 0.687486 0.312514
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.552 -0.552
+ 2 H 2 1.000 0.724 0.276
+ 3 H 2 1.000 0.724 0.276
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.70528416569326
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.472121 -0.472121
+ 2 H 2 0.763691 0.236309
+ 3 H 2 0.764189 0.235811
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.702788
+ 2 H 0.351315
+ 3 H 0.351471
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.15241724 Y= 1.90650415 Z= -1.02434734 Total= 2.16962590
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90929924 -0.47045693 -0.32429963 -0.25007082
+ Fermi Energy [eV] : -6.804773
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016336 -0.0000016336
+ Core density on regular grids: 7.9999993150 -0.0000006850
+ Total charge density on r-space grids: -0.0000023186
+ Total charge density g-space grids: -0.0000023186
+
+
+ Core Hamiltonian energy: 12.8467900838
+ Hartree energy: 17.9561570257
+ Exchange-correlation energy: -4.1345426309
+ Coulomb (electron-electron) energy: 17.5899455359
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.021551 0.266931 -0.142799
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.056274 0.693820 -0.371880
+ 1 1 gth_ppl 0.010992 -0.134823 0.072377
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010836 0.132867 -0.071317
+ 1 1 core_overlap -0.000000 0.000001 -0.000000
+ 1 1 rho_core -0.113255 1.396119 -0.745448
+ 1 1 rho_elec 0.189585 -2.347482 1.255688
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.001340 0.007433 -0.003379
+
+ 2 2 overlap -0.060105 -0.220829 -0.081705
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.172032 -0.593476 -0.246573
+ 2 2 gth_ppl 0.032040 0.113592 0.044908
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.033017 -0.113725 -0.047360
+ 2 2 core_overlap -0.000000 -0.000001 -0.000000
+ 2 2 rho_core -0.024532 -0.081307 -0.037580
+ 2 2 rho_elec 0.256200 0.890512 0.364987
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.001446 -0.005234 -0.003322
+
+ 3 2 overlap 0.081656 -0.046102 0.224504
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.228306 -0.100345 0.618453
+ 3 2 gth_ppl -0.043032 0.021231 -0.117285
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.043853 -0.019142 0.118676
+ 3 2 core_overlap 0.000000 -0.000000 0.000001
+ 3 2 rho_core 0.034133 -0.011504 0.090112
+ 3 2 rho_elec -0.340958 0.154927 -0.925155
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.003959 -0.000935 0.009306
+
+ Sum of total 0.001173 0.001265 0.002604
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164486006851885
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00144552 0.00523374 0.00332230
+ 3 2 H -0.00395867 0.00093457 -0.00930607
+ SUM OF ATOMIC FORCES -0.00251315 0.00616831 -0.00598377 0.00895374
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016261 -0.0000016261
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023698
+ Total charge density g-space grids: -0.0000023698
+
+
+ Core Hamiltonian energy: 12.7447903289
+ Hartree energy: 18.0376245069
+ Exchange-correlation energy: -4.1132775494
+ Coulomb (electron-electron) energy: 17.4695276375
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1527E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.07062537 -17.1637532139 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016392 -0.0000016392
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023829
+ Total charge density g-space grids: -0.0000023829
+
+
+ Core Hamiltonian energy: 12.9345447352
+ Hartree energy: 17.9649627210
+ Exchange-correlation energy: -4.1272848807
+ Coulomb (electron-electron) energy: 17.5462069855
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8686E+00 0.1579E+01
+ 2 Pulay/Diag. 0.50E+00 0.6 0.02871434 -17.0606679249 1.03E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016287 -0.0000016287
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023724
+ Total charge density g-space grids: -0.0000023724
+
+
+ Core Hamiltonian energy: 12.7965567826
+ Hartree energy: 17.9742352238
+ Exchange-correlation energy: -4.1268867842
+ Coulomb (electron-electron) energy: 17.5415032728
+ Maximum deviation from MO S-orthonormality 0.3553E-14
+ Minimum/Maximum MO magnitude 0.8556E+00 0.1575E+01
+ 3 Pulay/Diag. 0.50E+00 0.6 0.01078719 -17.1889852782 -1.28E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8263464365
+ Hartree energy: 17.9729203916
+ Exchange-correlation energy: -4.1274093212
+ Coulomb (electron-electron) energy: 17.5449326640
+ Maximum deviation from MO S-orthonormality 0.2109E-14
+ Minimum/Maximum MO magnitude 0.8584E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00191652 -17.1610329933 2.80E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023733
+ Total charge density g-space grids: -0.0000023733
+
+
+ Core Hamiltonian energy: 12.8207953842
+ Hartree energy: 17.9734839352
+ Exchange-correlation energy: -4.1274326595
+ Coulomb (electron-electron) energy: 17.5453247313
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00030590 -17.1660438404 -5.01E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8215860273
+ Hartree energy: 17.9737471241
+ Exchange-correlation energy: -4.1274615386
+ Coulomb (electron-electron) energy: 17.5457383021
+ Maximum deviation from MO S-orthonormality 0.2554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00012515 -17.1650188875 1.02E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8218584861
+ Hartree energy: 17.9738290181
+ Exchange-correlation energy: -4.1274724377
+ Coulomb (electron-electron) energy: 17.5459756875
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00003194 -17.1646754338 3.43E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8219022906
+ Hartree energy: 17.9738353459
+ Exchange-correlation energy: -4.1274772463
+ Coulomb (electron-electron) energy: 17.5460993614
+ Maximum deviation from MO S-orthonormality 0.1360E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00001694 -17.1646301101 4.53E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8218796031
+ Hartree energy: 17.9738654032
+ Exchange-correlation energy: -4.1274803582
+ Coulomb (electron-electron) energy: 17.5462160220
+ Maximum deviation from MO S-orthonormality 0.2331E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 9 Pulay/Diag. 0.50E+00 0.6 0.00001609 -17.1646258522 4.26E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8218991188
+ Hartree energy: 17.9738598065
+ Exchange-correlation energy: -4.1274806058
+ Coulomb (electron-electron) energy: 17.5462508594
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 10 Pulay/Diag. 0.50E+00 0.6 0.00000478 -17.1646121808 1.37E-05
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+ Overlap energy of the core charge distribution: 0.00000004560945
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82189911881336
+ Hartree energy: 17.97385980647512
+ Exchange-correlation energy: -4.12748060578110
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54625085936642
+
+ Total energy: -17.16461218079801
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_7.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626193 -0.626193
+ 2 H 2 0.686757 0.313243
+ 3 H 2 0.687050 0.312950
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67489397998521
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476714 -0.476714
+ 2 H 2 0.762338 0.237662
+ 3 H 2 0.760949 0.239051
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700221
+ 2 H 0.350420
+ 3 H 0.349798
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16414640 Y= 1.90751120 Z= -1.02415111 Total= 2.17127348
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90583320 -0.46832172 -0.32334388 -0.24933064
+ Fermi Energy [eV] : -6.784632
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8218848490
+ Hartree energy: 17.9738665612
+ Exchange-correlation energy: -4.1274807545
+ Coulomb (electron-electron) energy: 17.5462841770
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022240 0.262698 -0.138878
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.056720 0.679338 -0.357147
+ 1 1 gth_ppl 0.010814 -0.131152 0.068568
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010614 0.129024 -0.067373
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.119176 1.391903 -0.736463
+ 1 1 rho_elec 0.198407 -2.330054 1.234430
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000471 0.001757 0.003136
+
+ 2 2 overlap -0.058143 -0.218277 -0.082114
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.165992 -0.584178 -0.246589
+ 2 2 gth_ppl 0.030691 0.111113 0.044620
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031502 -0.110926 -0.046758
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022254 -0.074430 -0.034017
+ 2 2 rho_elec 0.247123 0.876643 0.364908
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000077 -0.000056 0.000051
+
+ 3 2 overlap 0.080383 -0.044421 0.220992
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.222712 -0.095160 0.603736
+ 3 2 gth_ppl -0.041505 0.020040 -0.113188
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042116 -0.018098 0.114131
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029262 -0.009854 0.077924
+ 3 2 rho_elec -0.332788 0.147334 -0.903618
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000181 -0.000159 -0.000022
+
+ Sum of total 0.000574 0.001542 0.003165
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619844525824
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00007723 0.00005570 -0.00005096
+ 3 2 H -0.00018055 0.00015926 0.00002228
+ SUM OF ATOMIC FORCES -0.00010332 0.00021496 -0.00002867 0.00024022
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016263 -0.0000016263
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023700
+ Total charge density g-space grids: -0.0000023700
+
+
+ Core Hamiltonian energy: 12.7961608658
+ Hartree energy: 17.9950912826
+ Exchange-correlation energy: -4.1228978747
+ Coulomb (electron-electron) energy: 17.5216574434
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8576E+00 0.1559E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.02136322 -17.1645362267 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016318 -0.0000016318
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023754
+ Total charge density g-space grids: -0.0000023754
+
+
+ Core Hamiltonian energy: 12.8593531312
+ Hartree energy: 17.9708934492
+ Exchange-correlation energy: -4.1275133511
+ Coulomb (electron-electron) energy: 17.5469008627
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8615E+00 0.1574E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00960997 -17.1301572711 3.44E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8132514337
+ Hartree energy: 17.9738388597
+ Exchange-correlation energy: -4.1273318918
+ Coulomb (electron-electron) energy: 17.5450312687
+ Maximum deviation from MO S-orthonormality 0.2554E-14
+ Minimum/Maximum MO magnitude 0.8572E+00 0.1572E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00342790 -17.1731320987 -4.30E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023733
+ Total charge density g-space grids: -0.0000023733
+
+
+ Core Hamiltonian energy: 12.8229611594
+ Hartree energy: 17.9735795534
+ Exchange-correlation energy: -4.1274620086
+ Coulomb (electron-electron) energy: 17.5459106559
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00053858 -17.1638117961 9.32E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8215915440
+ Hartree energy: 17.9737403182
+ Exchange-correlation energy: -4.1274697891
+ Coulomb (electron-electron) energy: 17.5460277114
+ Maximum deviation from MO S-orthonormality 0.3775E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00009558 -17.1650284272 -1.22E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8218198406
+ Hartree energy: 17.9738147889
+ Exchange-correlation energy: -4.1274791440
+ Coulomb (electron-electron) energy: 17.5461503612
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00003751 -17.1647350148 2.93E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8218966583
+ Hartree energy: 17.9738414166
+ Exchange-correlation energy: -4.1274830403
+ Coulomb (electron-electron) energy: 17.5462238541
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00001011 -17.1646354657 9.95E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8219126838
+ Hartree energy: 17.9738417535
+ Exchange-correlation energy: -4.1274847854
+ Coulomb (electron-electron) energy: 17.5462605046
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00000481 -17.1646208484 1.46E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+ Overlap energy of the core charge distribution: 0.00000004561947
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82191268380875
+ Hartree energy: 17.97384175350572
+ Exchange-correlation energy: -4.12748478540555
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54626050462851
+
+ Total energy: -17.16462084838644
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_7.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626195 -0.626195
+ 2 H 2 0.686756 0.313244
+ 3 H 2 0.687049 0.312951
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67491722094079
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476711 -0.476711
+ 2 H 2 0.762338 0.237662
+ 3 H 2 0.760950 0.239050
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700227
+ 2 H 0.350422
+ 3 H 0.349802
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16413788 Y= 1.90751916 Z= -1.02415754 Total= 2.17128286
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90583877 -0.46832632 -0.32334774 -0.24933422
+ Fermi Energy [eV] : -6.784729
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8219035773
+ Hartree energy: 17.9738534190
+ Exchange-correlation energy: -4.1274863406
+ Coulomb (electron-electron) energy: 17.5463190246
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022240 0.262703 -0.138882
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.056720 0.679349 -0.357158
+ 1 1 gth_ppl 0.010815 -0.131155 0.068571
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010615 0.129027 -0.067376
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.119170 1.391907 -0.736469
+ 1 1 rho_elec 0.198399 -2.330070 1.234446
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000469 0.001762 0.003131
+
+ 2 2 overlap -0.058145 -0.218280 -0.082114
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.165997 -0.584186 -0.246589
+ 2 2 gth_ppl 0.030692 0.111115 0.044620
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031503 -0.110928 -0.046759
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022255 -0.074435 -0.034020
+ 2 2 rho_elec 0.247130 0.876654 0.364910
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000078 -0.000060 0.000048
+
+ 3 2 overlap 0.080385 -0.044423 0.220996
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.222716 -0.095164 0.603747
+ 3 2 gth_ppl -0.041506 0.020041 -0.113192
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042118 -0.018099 0.114135
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029266 -0.009855 0.077933
+ 3 2 rho_elec -0.332795 0.147340 -0.903635
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000184 -0.000160 -0.000014
+
+ Sum of total 0.000575 0.001542 0.003165
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619844622784
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00007844 0.00006016 -0.00004806
+ 3 2 H -0.00018363 0.00015984 0.00001448
+ SUM OF ATOMIC FORCES -0.00010519 0.00022000 -0.00003358 0.00024616
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016321 -0.0000016321
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023758
+ Total charge density g-space grids: -0.0000023758
+
+
+ Core Hamiltonian energy: 12.8518136981
+ Hartree energy: 17.9494183687
+ Exchange-correlation energy: -4.1328423738
+ Coulomb (electron-electron) energy: 17.5750989601
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8583E+00 0.1588E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.02645495 -17.1645008073 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016264 -0.0000016264
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023700
+ Total charge density g-space grids: -0.0000023700
+
+
+ Core Hamiltonian energy: 12.7789816376
+ Hartree energy: 17.9771774268
+ Exchange-correlation energy: -4.1275086878
+ Coulomb (electron-electron) energy: 17.5459132953
+ Maximum deviation from MO S-orthonormality 0.3775E-14
+ Minimum/Maximum MO magnitude 0.8540E+00 0.1568E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.01099479 -17.2042401237 -3.97E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016297 -0.0000016297
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023733
+ Total charge density g-space grids: -0.0000023733
+
+
+ Core Hamiltonian energy: 12.8318523214
+ Hartree energy: 17.9737489339
+ Exchange-correlation energy: -4.1277004486
+ Coulomb (electron-electron) energy: 17.5479857337
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8589E+00 0.1570E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00403937 -17.1549896936 4.93E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8204594725
+ Hartree energy: 17.9741635185
+ Exchange-correlation energy: -4.1275280571
+ Coulomb (electron-electron) energy: 17.5468426427
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00068028 -17.1657955664 -1.08E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8223081190
+ Hartree energy: 17.9739685642
+ Exchange-correlation energy: -4.1275173507
+ Coulomb (electron-electron) energy: 17.5467013451
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00011138 -17.1641311678 1.66E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8220290693
+ Hartree energy: 17.9738793702
+ Exchange-correlation energy: -4.1275040759
+ Coulomb (electron-electron) energy: 17.5465516055
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00004418 -17.1644861367 -3.55E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8219363566
+ Hartree energy: 17.9738487040
+ Exchange-correlation energy: -4.1274980210
+ Coulomb (electron-electron) energy: 17.5464641224
+ Maximum deviation from MO S-orthonormality 0.2109E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00001123 -17.1646034607 -1.17E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8219179062
+ Hartree energy: 17.9738481259
+ Exchange-correlation energy: -4.1274950938
+ Coulomb (electron-electron) energy: 17.5464207710
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 8 Pulay/Diag. 0.50E+00 0.6 0.00000553 -17.1646195619 -1.61E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+ Overlap energy of the core charge distribution: 0.00000004562944
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82191790622864
+ Hartree energy: 17.97384812588499
+ Exchange-correlation energy: -4.12749509375833
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54642077097708
+
+ Total energy: -17.16461956193009
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_7.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626180 -0.626180
+ 2 H 2 0.686763 0.313237
+ 3 H 2 0.687057 0.312943
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67494494899152
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476702 -0.476702
+ 2 H 2 0.762341 0.237659
+ 3 H 2 0.760956 0.239044
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700210
+ 2 H 0.350416
+ 3 H 0.349792
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16412037 Y= 1.90747543 Z= -1.02412081 Total= 2.17122580
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90582637 -0.46831267 -0.32333204 -0.24931904
+ Fermi Energy [eV] : -6.784316
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8219280169
+ Hartree energy: 17.9738344469
+ Exchange-correlation energy: -4.1274918080
+ Coulomb (electron-electron) energy: 17.5463508966
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022239 0.262700 -0.138882
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.056719 0.679359 -0.357169
+ 1 1 gth_ppl 0.010815 -0.131158 0.068574
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010615 0.129029 -0.067378
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.119166 1.391906 -0.736476
+ 1 1 rho_elec 0.198392 -2.330074 1.234459
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000468 0.001763 0.003127
+
+ 2 2 overlap -0.058145 -0.218277 -0.082111
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166001 -0.584191 -0.246588
+ 2 2 gth_ppl 0.030693 0.111116 0.044620
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031504 -0.110930 -0.046759
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022257 -0.074441 -0.034021
+ 2 2 rho_elec 0.247135 0.876662 0.364906
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000078 -0.000061 0.000047
+
+ 3 2 overlap 0.080384 -0.044423 0.220993
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.222720 -0.095167 0.603757
+ 3 2 gth_ppl -0.041507 0.020041 -0.113194
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042118 -0.018099 0.114137
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029270 -0.009858 0.077944
+ 3 2 rho_elec -0.332799 0.147346 -0.903648
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000185 -0.000160 -0.000010
+
+ Sum of total 0.000575 0.001541 0.003165
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619844558686
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00007842 0.00006106 -0.00004713
+ 3 2 H -0.00018542 0.00016032 0.00001007
+ SUM OF ATOMIC FORCES -0.00010699 0.00022138 -0.00003705 0.00024866
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
+ *******************************************************************************
+
+ -------- Informations at step = 7 ------------
+ Optimization Method = CG
+ Total Energy = -17.1646198446
+ Real energy change = -0.0000008134
+ Decrease in energy = YES
+ Used time = 61.611
+
+ Convergence check :
+ Max. step size = 0.0014228446
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0006717304
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = YES
+ Max. gradient = 0.0006671286
+ Conv. limit for gradients = 0.0010000000
+ Conv. in gradients = YES
+ RMS gradient = 0.0003149540
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. in RMS gradients = YES
+ ---------------------------------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016286 -0.0000016286
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023723
+ Total charge density g-space grids: -0.0000023723
+
+
+ Core Hamiltonian energy: 12.8119862984
+ Hartree energy: 17.9819946310
+ Exchange-correlation energy: -4.1256969676
+ Coulomb (electron-electron) energy: 17.5366845516
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1566E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00878424 -17.1646065386 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016305 -0.0000016305
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023742
+ Total charge density g-space grids: -0.0000023742
+
+
+ Core Hamiltonian energy: 12.8362797970
+ Hartree energy: 17.9727164363
+ Exchange-correlation energy: -4.1274798510
+ Coulomb (electron-electron) energy: 17.5464403703
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8594E+00 0.1572E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00367811 -17.1513741181 1.32E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8186059798
+ Hartree energy: 17.9738743933
+ Exchange-correlation energy: -4.1274180678
+ Coulomb (electron-electron) energy: 17.5457685738
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1572E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00134365 -17.1678281950 -1.65E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8223916848
+ Hartree energy: 17.9737393547
+ Exchange-correlation energy: -4.1274761460
+ Coulomb (electron-electron) energy: 17.5461537867
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00022566 -17.1642356067 3.59E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8217760689
+ Hartree energy: 17.9738056976
+ Exchange-correlation energy: -4.1274793782
+ Coulomb (electron-electron) energy: 17.5462011787
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00003763 -17.1647881120 -5.53E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8218703711
+ Hartree energy: 17.9738365958
+ Exchange-correlation energy: -4.1274833215
+ Coulomb (electron-electron) energy: 17.5462513563
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00001511 -17.1646668549 1.21E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8219023953
+ Hartree energy: 17.9738469282
+ Exchange-correlation energy: -4.1274849452
+ Coulomb (electron-electron) energy: 17.5462806187
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 7 Pulay/Diag. 0.50E+00 0.6 0.00000390 -17.1646261219 4.07E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+ Overlap energy of the core charge distribution: 0.00000004561947
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82190239533294
+ Hartree energy: 17.97384692821763
+ Exchange-correlation energy: -4.12748494519351
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54628061872359
+
+ Total energy: -17.16462612193830
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_7.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626194 -0.626194
+ 2 H 2 0.686756 0.313244
+ 3 H 2 0.687050 0.312950
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67492255144554
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476711 -0.476711
+ 2 H 2 0.762338 0.237662
+ 3 H 2 0.760951 0.239049
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700224
+ 2 H 0.350421
+ 3 H 0.349801
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16413794 Y= 1.90751254 Z= -1.02415454 Total= 2.17127563
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90583643 -0.46832383 -0.32334506 -0.24933174
+ Fermi Energy [eV] : -6.784662
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8219083478
+ Hartree energy: 17.9738493326
+ Exchange-correlation energy: -4.1274870248
+ Coulomb (electron-electron) energy: 17.5463226983
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022240 0.262702 -0.138881
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.056719 0.679349 -0.357158
+ 1 1 gth_ppl 0.010815 -0.131155 0.068571
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010615 0.129027 -0.067376
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.119172 1.391904 -0.736471
+ 1 1 rho_elec 0.198400 -2.330066 1.234448
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000469 0.001761 0.003132
+
+ 2 2 overlap -0.058145 -0.218279 -0.082114
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.165997 -0.584185 -0.246589
+ 2 2 gth_ppl 0.030692 0.111115 0.044620
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031503 -0.110928 -0.046758
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022255 -0.074434 -0.034020
+ 2 2 rho_elec 0.247130 0.876653 0.364909
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000078 -0.000060 0.000048
+
+ 3 2 overlap 0.080385 -0.044423 0.220995
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.222716 -0.095164 0.603747
+ 3 2 gth_ppl -0.041506 0.020041 -0.113192
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042117 -0.018099 0.114135
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029266 -0.009855 0.077933
+ 3 2 rho_elec -0.332794 0.147340 -0.903634
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000183 -0.000160 -0.000015
+
+ Sum of total 0.000575 0.001542 0.003165
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619844627950
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00007831 0.00005980 -0.00004827
+ 3 2 H -0.00018343 0.00015976 0.00001503
+ SUM OF ATOMIC FORCES -0.00010512 0.00021956 -0.00003324 0.00024569
+
+
+ *************************************************************************
+ *** 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 ***
+
+ --------------------------
+ OPTIMIZATION STEP: 8
+ --------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8230935712
+ Hartree energy: 17.9728804199
+ Exchange-correlation energy: -4.1277031381
+ Coulomb (electron-electron) energy: 17.5474919621
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00109478 -17.1646196473 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8201563559
+ Hartree energy: 17.9740001917
+ Exchange-correlation energy: -4.1274867345
+ Coulomb (electron-electron) energy: 17.5463036781
+ Maximum deviation from MO S-orthonormality 0.1415E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00044852 -17.1662206872 -1.60E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8223114149
+ Hartree energy: 17.9738506987
+ Exchange-correlation energy: -4.1274946759
+ Coulomb (electron-electron) energy: 17.5463843356
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00015469 -17.1642230626 2.00E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8218532190
+ Hartree energy: 17.9738649225
+ Exchange-correlation energy: -4.1274877753
+ Coulomb (electron-electron) energy: 17.5463386325
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00002506 -17.1646601342 -4.37E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8219224165
+ Hartree energy: 17.9738567869
+ Exchange-correlation energy: -4.1274873338
+ Coulomb (electron-electron) energy: 17.5463327208
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00000442 -17.1645986306 6.15E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+ Overlap energy of the core charge distribution: 0.00000004561947
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82192241648704
+ Hartree energy: 17.97385678692621
+ Exchange-correlation energy: -4.12748733376785
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54633272078548
+
+ Total energy: -17.16459863064997
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_8.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626188 -0.626188
+ 2 H 2 0.686759 0.313241
+ 3 H 2 0.687053 0.312947
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67492464933034
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476709 -0.476709
+ 2 H 2 0.762339 0.237661
+ 3 H 2 0.760952 0.239048
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700217
+ 2 H 0.350419
+ 3 H 0.349796
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16413292 Y= 1.90749702 Z= -1.02413655 Total= 2.17125313
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90583020 -0.46831756 -0.32333836 -0.24932528
+ Fermi Energy [eV] : -6.784486
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164598630649969
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8218594491
+ Hartree energy: 17.9738722448
+ Exchange-correlation energy: -4.1274612799
+ Coulomb (electron-electron) energy: 17.5461540859
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00082029 -17.1646200864 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8214847521
+ Hartree energy: 17.9740162081
+ Exchange-correlation energy: -4.1274344225
+ Coulomb (electron-electron) energy: 17.5459985856
+ Maximum deviation from MO S-orthonormality 0.2109E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.6 0.00006429 -17.1648239627 -2.04E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016297 -0.0000016297
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8217840126
+ Hartree energy: 17.9739541729
+ Exchange-correlation energy: -4.1274440527
+ Coulomb (electron-electron) energy: 17.5460500042
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00002977 -17.1645963676 2.28E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8216555744
+ Hartree energy: 17.9739867313
+ Exchange-correlation energy: -4.1274377325
+ Coulomb (electron-electron) energy: 17.5460138373
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00001465 -17.1646859271 -8.96E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8217251716
+ Hartree energy: 17.9739855477
+ Exchange-correlation energy: -4.1274377020
+ Coulomb (electron-electron) energy: 17.5460131618
+ Maximum deviation from MO S-orthonormality 0.2331E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00000060 -17.1646174831 6.84E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+ Overlap energy of the core charge distribution: 0.00000004553109
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82172517161861
+ Hartree energy: 17.97398554767934
+ Exchange-correlation energy: -4.12743770198622
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54601316177043
+
+ Total energy: -17.16461748307201
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_8.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626115 -0.626115
+ 2 H 2 0.686796 0.313204
+ 3 H 2 0.687089 0.312911
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67464713108240
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476751 -0.476751
+ 2 H 2 0.762313 0.237687
+ 3 H 2 0.760935 0.239065
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700057
+ 2 H 0.350337
+ 3 H 0.349718
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16443099 Y= 1.90819869 Z= -1.02401988 Total= 2.17183713
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90584044 -0.46824182 -0.32340537 -0.24933202
+ Fermi Energy [eV] : -6.784669
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164617483072014
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992562 -0.0000007438
+ Total charge density on r-space grids: -0.0000023737
+ Total charge density g-space grids: -0.0000023737
+
+
+ Core Hamiltonian energy: 12.8213673184
+ Hartree energy: 17.9742513059
+ Exchange-correlation energy: -4.1273484354
+ Coulomb (electron-electron) energy: 17.5454536882
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00031364 -17.1646203116 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992562 -0.0000007438
+ Total charge density on r-space grids: -0.0000023737
+ Total charge density g-space grids: -0.0000023737
+
+
+ Core Hamiltonian energy: 12.8215240995
+ Hartree energy: 17.9741908503
+ Exchange-correlation energy: -4.1273595541
+ Coulomb (electron-electron) energy: 17.5455179270
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00002708 -17.1645351049 8.52E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992562 -0.0000007438
+ Total charge density on r-space grids: -0.0000023737
+ Total charge density g-space grids: -0.0000023737
+
+
+ Core Hamiltonian energy: 12.8213988224
+ Hartree energy: 17.9742145717
+ Exchange-correlation energy: -4.1273557404
+ Coulomb (electron-electron) energy: 17.5454974912
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00001165 -17.1646328469 -9.77E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992562 -0.0000007438
+ Total charge density on r-space grids: -0.0000023737
+ Total charge density g-space grids: -0.0000023737
+
+
+ Core Hamiltonian energy: 12.8214484376
+ Hartree energy: 17.9742030474
+ Exchange-correlation energy: -4.1273579790
+ Coulomb (electron-electron) energy: 17.5455103206
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00000512 -17.1645969945 3.59E-05
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992562 -0.0000007438
+ Total charge density on r-space grids: -0.0000023737
+ Total charge density g-space grids: -0.0000023737
+
+ Overlap energy of the core charge distribution: 0.00000004538719
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82144843762313
+ Hartree energy: 17.97420304744862
+ Exchange-correlation energy: -4.12735797903980
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54551032064212
+
+ Total energy: -17.16459699449569
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_8.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.625997 -0.625997
+ 2 H 2 0.686855 0.313145
+ 3 H 2 0.687148 0.312852
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67420200638246
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476820 -0.476820
+ 2 H 2 0.762272 0.237728
+ 3 H 2 0.760908 0.239092
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.699797
+ 2 H 0.350205
+ 3 H 0.349590
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16491069 Y= 1.90933138 Z= -1.02382365 Total= 2.17277627
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90585448 -0.46811676 -0.32351132 -0.24934064
+ Fermi Energy [eV] : -6.784904
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164596994495689
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016297 -0.0000016297
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8213879737
+ Hartree energy: 17.9742542001
+ Exchange-correlation energy: -4.1273708664
+ Coulomb (electron-electron) energy: 17.5455816703
+ Maximum deviation from MO S-orthonormality 0.3331E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00283350 -17.1646191929 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016297 -0.0000016297
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8224347364
+ Hartree energy: 17.9738552894
+ Exchange-correlation energy: -4.1274488330
+ Coulomb (electron-electron) energy: 17.5460470599
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.6 0.00019374 -17.1640493075 5.70E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023729
+ Total charge density g-space grids: -0.0000023729
+
+
+ Core Hamiltonian energy: 12.8215320772
+ Hartree energy: 17.9741035220
+ Exchange-correlation energy: -4.1274126796
+ Coulomb (electron-electron) energy: 17.5458639686
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00009749 -17.1646675808 -6.18E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8219788225
+ Hartree energy: 17.9739763612
+ Exchange-correlation energy: -4.1274374804
+ Coulomb (electron-electron) energy: 17.5460045879
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00005653 -17.1643727971 2.95E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8217131448
+ Hartree energy: 17.9739821553
+ Exchange-correlation energy: -4.1274373822
+ Coulomb (electron-electron) energy: 17.5460061207
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00000194 -17.1646325824 -2.60E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+ Overlap energy of the core charge distribution: 0.00000004553109
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82171314483703
+ Hartree energy: 17.97398215526517
+ Exchange-correlation energy: -4.12743738215230
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54600612071463
+
+ Total energy: -17.16463258243385
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_8.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626115 -0.626115
+ 2 H 2 0.686795 0.313205
+ 3 H 2 0.687089 0.312911
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67464421981141
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476752 -0.476752
+ 2 H 2 0.762313 0.237687
+ 3 H 2 0.760935 0.239065
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700059
+ 2 H 0.350338
+ 3 H 0.349718
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16443130 Y= 1.90820507 Z= -1.02402067 Total= 2.17184313
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90584120 -0.46824261 -0.32340640 -0.24933291
+ Fermi Energy [eV] : -6.784694
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8217207947
+ Hartree energy: 17.9739868187
+ Exchange-correlation energy: -4.1274372812
+ Coulomb (electron-electron) energy: 17.5460100288
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022284 0.262816 -0.138883
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.056842 0.679682 -0.357198
+ 1 1 gth_ppl 0.010837 -0.131197 0.068569
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010633 0.129022 -0.067350
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.119376 1.392168 -0.736283
+ 1 1 rho_elec 0.198771 -2.330840 1.234316
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000473 0.001652 0.003171
+
+ 2 2 overlap -0.058205 -0.218263 -0.082018
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166166 -0.584141 -0.246301
+ 2 2 gth_ppl 0.030720 0.111091 0.044564
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031527 -0.110872 -0.046698
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022254 -0.074359 -0.034032
+ 2 2 rho_elec 0.247377 0.876546 0.364484
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000054 0.000003 -0.000001
+
+ 3 2 overlap 0.080489 -0.044553 0.220901
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.223008 -0.095542 0.603499
+ 3 2 gth_ppl -0.041557 0.020106 -0.113134
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042159 -0.018150 0.114048
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029263 -0.009804 0.077891
+ 3 2 rho_elec -0.333220 0.147879 -0.903228
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000143 -0.000065 -0.000023
+
+ Sum of total 0.000562 0.001591 0.003147
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620168163019
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00005415 -0.00000331 0.00000086
+ 3 2 H -0.00014338 0.00006500 0.00002295
+ SUM OF ATOMIC FORCES -0.00008923 0.00006168 0.00002381 0.00011106
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023733
+ Total charge density g-space grids: -0.0000023733
+
+
+ Core Hamiltonian energy: 12.8221546074
+ Hartree energy: 17.9736303045
+ Exchange-correlation energy: -4.1275118650
+ Coulomb (electron-electron) energy: 17.5464947794
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1573E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00484643 -17.1646174536 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023732
+ Total charge density g-space grids: -0.0000023732
+
+
+ Core Hamiltonian energy: 12.8203572345
+ Hartree energy: 17.9743139645
+ Exchange-correlation energy: -4.1273786553
+ Coulomb (electron-electron) energy: 17.5456997175
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00033211 -17.1655979567 -9.81E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023735
+ Total charge density g-space grids: -0.0000023735
+
+
+ Core Hamiltonian energy: 12.8219012016
+ Hartree energy: 17.9738912726
+ Exchange-correlation energy: -4.1274406992
+ Coulomb (electron-electron) energy: 17.5460138322
+ Maximum deviation from MO S-orthonormality 0.9992E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00016712 -17.1645387255 1.06E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016298 -0.0000016298
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023734
+ Total charge density g-space grids: -0.0000023734
+
+
+ Core Hamiltonian energy: 12.8211374747
+ Hartree energy: 17.9741083437
+ Exchange-correlation energy: -4.1273984115
+ Coulomb (electron-electron) energy: 17.5457740639
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00009627 -17.1650430935 -5.04E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016298 -0.0000016298
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023734
+ Total charge density g-space grids: -0.0000023734
+
+
+ Core Hamiltonian energy: 12.8215907391
+ Hartree energy: 17.9740985635
+ Exchange-correlation energy: -4.1273985071
+ Coulomb (electron-electron) energy: 17.5457713583
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00000323 -17.1645997049 4.43E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016298 -0.0000016298
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023734
+ Total charge density g-space grids: -0.0000023734
+
+ Overlap energy of the core charge distribution: 0.00000004545927
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82159073913375
+ Hartree energy: 17.97409856348975
+ Exchange-correlation energy: -4.12739850706939
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54577135832242
+
+ Total energy: -17.16459970490146
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_8.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626056 -0.626056
+ 2 H 2 0.686826 0.313174
+ 3 H 2 0.687118 0.312882
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67442928105356
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476786 -0.476786
+ 2 H 2 0.762293 0.237707
+ 3 H 2 0.760922 0.239078
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.699924
+ 2 H 0.350269
+ 3 H 0.349653
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16467078 Y= 1.90875656 Z= -1.02392109 Total= 2.17229889
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90584654 -0.46817831 -0.32345705 -0.24933521
+ Fermi Energy [eV] : -6.784756
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016298 -0.0000016298
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023734
+ Total charge density g-space grids: -0.0000023734
+
+
+ Core Hamiltonian energy: 12.8215777743
+ Hartree energy: 17.9740908780
+ Exchange-correlation energy: -4.1273984547
+ Coulomb (electron-electron) energy: 17.5457645688
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022320 0.262909 -0.138885
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.056942 0.679953 -0.357229
+ 1 1 gth_ppl 0.010855 -0.131231 0.068568
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010647 0.129018 -0.067329
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.119537 1.392374 -0.736140
+ 1 1 rho_elec 0.199068 -2.331459 1.234219
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000476 0.001565 0.003204
+
+ 2 2 overlap -0.058254 -0.218250 -0.081941
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166302 -0.584105 -0.246069
+ 2 2 gth_ppl 0.030743 0.111072 0.044519
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031546 -0.110826 -0.046649
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022252 -0.074297 -0.034043
+ 2 2 rho_elec 0.247576 0.876460 0.364142
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000035 0.000053 -0.000041
+
+ 3 2 overlap 0.080574 -0.044659 0.220826
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.223243 -0.095848 0.603298
+ 3 2 gth_ppl -0.041598 0.020158 -0.113087
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042193 -0.018192 0.113978
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029260 -0.009763 0.077855
+ 3 2 rho_elec -0.333563 0.148315 -0.902900
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000110 0.000012 -0.000030
+
+ Sum of total 0.000552 0.001630 0.003133
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620302933969
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00003507 -0.00005347 0.00004092
+ 3 2 H -0.00011049 -0.00001206 0.00002977
+ SUM OF ATOMIC FORCES -0.00007542 -0.00006553 0.00007069 0.00012239
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016300 -0.0000016300
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023737
+ Total charge density g-space grids: -0.0000023737
+
+
+ Core Hamiltonian energy: 12.8210783127
+ Hartree energy: 17.9744853472
+ Exchange-correlation energy: -4.1272920814
+ Coulomb (electron-electron) energy: 17.5450811589
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1569E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00340116 -17.1646189220 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016300 -0.0000016300
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023737
+ Total charge density g-space grids: -0.0000023737
+
+
+ Core Hamiltonian energy: 12.8223235396
+ Hartree energy: 17.9740105779
+ Exchange-correlation energy: -4.1273848446
+ Coulomb (electron-electron) energy: 17.5456363877
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00023344 -17.1639412276 6.78E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016298 -0.0000016298
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8212419714
+ Hartree energy: 17.9743118957
+ Exchange-correlation energy: -4.1273407307
+ Coulomb (electron-electron) energy: 17.5454136203
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00011756 -17.1646773641 -7.36E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8217798764
+ Hartree energy: 17.9741585418
+ Exchange-correlation energy: -4.1273705959
+ Coulomb (electron-electron) energy: 17.5455827683
+ Maximum deviation from MO S-orthonormality 0.2554E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00006771 -17.1643226782 3.55E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8214603456
+ Hartree energy: 17.9741655921
+ Exchange-correlation energy: -4.1273704615
+ Coulomb (electron-electron) energy: 17.5455845569
+ Maximum deviation from MO S-orthonormality 0.7173E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00000220 -17.1646350243 -3.12E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+ Overlap energy of the core charge distribution: 0.00000004541009
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82146034561245
+ Hartree energy: 17.97416559210067
+ Exchange-correlation energy: -4.12737046151162
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54558455691937
+
+ Total energy: -17.16463502430324
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_8.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626016 -0.626016
+ 2 H 2 0.686846 0.313154
+ 3 H 2 0.687138 0.312862
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67427065051047
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476810 -0.476810
+ 2 H 2 0.762278 0.237722
+ 3 H 2 0.760912 0.239088
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.699840
+ 2 H 0.350227
+ 3 H 0.349611
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16483530 Y= 1.90915833 Z= -1.02385610 Total= 2.17263378
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90585290 -0.46813725 -0.32349541 -0.24934003
+ Fermi Energy [eV] : -6.784887
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8214695070
+ Hartree energy: 17.9741709993
+ Exchange-correlation energy: -4.1273703352
+ Coulomb (electron-electron) energy: 17.5455891399
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022345 0.262973 -0.138886
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057009 0.680136 -0.357249
+ 1 1 gth_ppl 0.010867 -0.131254 0.068566
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010657 0.129015 -0.067314
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.119654 1.392523 -0.736031
+ 1 1 rho_elec 0.199276 -2.331889 1.234140
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000478 0.001505 0.003226
+
+ 2 2 overlap -0.058288 -0.218242 -0.081889
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166395 -0.584080 -0.245910
+ 2 2 gth_ppl 0.030758 0.111059 0.044488
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031559 -0.110795 -0.046615
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022251 -0.074254 -0.034050
+ 2 2 rho_elec 0.247714 0.876400 0.363908
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000022 0.000088 -0.000068
+
+ 3 2 overlap 0.080633 -0.044731 0.220775
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.223404 -0.096056 0.603160
+ 3 2 gth_ppl -0.041626 0.020194 -0.113055
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042216 -0.018220 0.113929
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029258 -0.009734 0.077830
+ 3 2 rho_elec -0.333798 0.148611 -0.902675
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000088 0.000065 -0.000034
+
+ Sum of total 0.000544 0.001658 0.003123
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620329384711
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00002188 -0.00008793 0.00006848
+ 3 2 H -0.00008808 -0.00006469 0.00003404
+ SUM OF ATOMIC FORCES -0.00006621 -0.00015261 0.00010252 0.00019541
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016298 -0.0000016298
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8215475466
+ Hartree energy: 17.9741097570
+ Exchange-correlation energy: -4.1273870568
+ Coulomb (electron-electron) energy: 17.5457016986
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00078583 -17.1646202537 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016298 -0.0000016298
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8213009278
+ Hartree energy: 17.9742033425
+ Exchange-correlation energy: -4.1273684351
+ Coulomb (electron-electron) energy: 17.5455877218
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00005083 -17.1647546653 -1.34E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8215256604
+ Hartree energy: 17.9741288763
+ Exchange-correlation energy: -4.1273794307
+ Coulomb (electron-electron) energy: 17.5456423181
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00002769 -17.1646153945 1.39E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8213984877
+ Hartree energy: 17.9741680962
+ Exchange-correlation energy: -4.1273718879
+ Coulomb (electron-electron) energy: 17.5455997972
+ Maximum deviation from MO S-orthonormality 0.9992E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00001689 -17.1646958045 -8.04E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8214792929
+ Hartree energy: 17.9741662792
+ Exchange-correlation energy: -4.1273719427
+ Coulomb (electron-electron) energy: 17.5455995396
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00000051 -17.1646168710 7.89E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+ Overlap energy of the core charge distribution: 0.00000004541219
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82147929293739
+ Hartree energy: 17.97416627924619
+ Exchange-correlation energy: -4.12737194271328
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54559953956261
+
+ Total energy: -17.16461687103234
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_8.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626018 -0.626018
+ 2 H 2 0.686845 0.313155
+ 3 H 2 0.687138 0.312862
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67428063402888
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476808 -0.476808
+ 2 H 2 0.762279 0.237721
+ 3 H 2 0.760912 0.239088
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.699842
+ 2 H 0.350227
+ 3 H 0.349612
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16482780 Y= 1.90913389 Z= -1.02385762 Total= 2.17261244
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90585188 -0.46813824 -0.32349274 -0.24933893
+ Fermi Energy [eV] : -6.784857
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8214770094
+ Hartree energy: 17.9741651154
+ Exchange-correlation energy: -4.1273719537
+ Coulomb (electron-electron) energy: 17.5455985996
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022344 0.262970 -0.138886
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057006 0.680129 -0.357249
+ 1 1 gth_ppl 0.010867 -0.131253 0.068566
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010657 0.129015 -0.067315
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.119647 1.392515 -0.736038
+ 1 1 rho_elec 0.199265 -2.331869 1.234147
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000478 0.001508 0.003225
+
+ 2 2 overlap -0.058286 -0.218242 -0.081891
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166391 -0.584081 -0.245917
+ 2 2 gth_ppl 0.030758 0.111060 0.044490
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031559 -0.110796 -0.046617
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022251 -0.074256 -0.034050
+ 2 2 rho_elec 0.247707 0.876403 0.363918
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000022 0.000086 -0.000067
+
+ 3 2 overlap 0.080630 -0.044728 0.220777
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.223397 -0.096047 0.603166
+ 3 2 gth_ppl -0.041625 0.020193 -0.113056
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042216 -0.018219 0.113932
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029258 -0.009735 0.077831
+ 3 2 rho_elec -0.333787 0.148599 -0.902684
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000089 0.000062 -0.000034
+
+ Sum of total 0.000544 0.001656 0.003124
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620329344920
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00002249 -0.00008641 0.00006725
+ 3 2 H -0.00008897 -0.00006245 0.00003401
+ SUM OF ATOMIC FORCES -0.00006648 -0.00014886 0.00010126 0.00019192
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
+ *******************************************************************************
+
+ -------- Informations at step = 8 ------------
+ Optimization Method = CG
+ Total Energy = -17.1646203294
+ Real energy change = -0.0000004848
+ Decrease in energy = YES
+ Used time = 38.331
+
+ Convergence check :
+ Max. step size = 0.0022367246
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0012689683
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0001648410
+ Conv. limit for gradients = 0.0010000000
+ Conv. in gradients = YES
+ RMS gradient = 0.0000935198
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. in RMS gradients = YES
+ ---------------------------------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8215249723
+ Hartree energy: 17.9741253561
+ Exchange-correlation energy: -4.1273801476
+ Coulomb (electron-electron) energy: 17.5456468929
+ Maximum deviation from MO S-orthonormality 0.5551E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00028237 -17.1646203198 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8213814774
+ Hartree energy: 17.9741803216
+ Exchange-correlation energy: -4.1273697674
+ Coulomb (electron-electron) energy: 17.5455872831
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00002437 -17.1646984689 -7.81E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8214947690
+ Hartree energy: 17.9741590958
+ Exchange-correlation energy: -4.1273728581
+ Coulomb (electron-electron) energy: 17.5456039786
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00000987 -17.1646094938 8.90E-05
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+ Overlap energy of the core charge distribution: 0.00000004541009
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82149476897456
+ Hartree energy: 17.97415909577610
+ Exchange-correlation energy: -4.12737285809320
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54560397860477
+
+ Total energy: -17.16460949384729
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_8.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626011 -0.626011
+ 2 H 2 0.686848 0.313152
+ 3 H 2 0.687141 0.312859
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67424732767462
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476807 -0.476807
+ 2 H 2 0.762280 0.237720
+ 3 H 2 0.760913 0.239087
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.699833
+ 2 H 0.350223
+ 3 H 0.349608
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16483400 Y= 1.90913879 Z= -1.02385041 Total= 2.17261382
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90585066 -0.46813527 -0.32349281 -0.24933753
+ Fermi Energy [eV] : -6.784819
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8214501551
+ Hartree energy: 17.9741869275
+ Exchange-correlation energy: -4.1273669115
+ Coulomb (electron-electron) energy: 17.5455688972
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022345 0.262973 -0.138886
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057009 0.680136 -0.357249
+ 1 1 gth_ppl 0.010867 -0.131254 0.068566
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010657 0.129015 -0.067314
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.119650 1.392517 -0.736036
+ 1 1 rho_elec 0.199272 -2.331883 1.234145
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000478 0.001505 0.003226
+
+ 2 2 overlap -0.058287 -0.218242 -0.081889
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166395 -0.584080 -0.245911
+ 2 2 gth_ppl 0.030758 0.111059 0.044488
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031559 -0.110795 -0.046615
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022252 -0.074256 -0.034051
+ 2 2 rho_elec 0.247713 0.876402 0.363909
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000022 0.000088 -0.000068
+
+ 3 2 overlap 0.080632 -0.044731 0.220775
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.223404 -0.096056 0.603160
+ 3 2 gth_ppl -0.041626 0.020194 -0.113055
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042217 -0.018220 0.113930
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029258 -0.009735 0.077832
+ 3 2 rho_elec -0.333798 0.148612 -0.902676
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000088 0.000065 -0.000034
+
+ Sum of total 0.000544 0.001658 0.003123
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620329364851
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00002187 -0.00008790 0.00006824
+ 3 2 H -0.00008783 -0.00006463 0.00003448
+ SUM OF ATOMIC FORCES -0.00006596 -0.00015253 0.00010271 0.00019536
+
+
+ *************************************************************************
+ *** 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 ***
+
+ --------------------------
+ OPTIMIZATION STEP: 9
+ --------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8213671753
+ Hartree energy: 17.9742550971
+ Exchange-correlation energy: -4.1273520935
+ Coulomb (electron-electron) energy: 17.5454807522
+ Maximum deviation from MO S-orthonormality 0.3331E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00024522 -17.1646203216 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8216670862
+ Hartree energy: 17.9741400295
+ Exchange-correlation energy: -4.1273738283
+ Coulomb (electron-electron) energy: 17.5456056023
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00005205 -17.1644572131 1.63E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8214210674
+ Hartree energy: 17.9741707570
+ Exchange-correlation energy: -4.1273697037
+ Coulomb (electron-electron) energy: 17.5455838608
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00001229 -17.1646683798 -2.11E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+
+ Core Hamiltonian energy: 12.8214782543
+ Hartree energy: 17.9741677981
+ Exchange-correlation energy: -4.1273706086
+ Coulomb (electron-electron) energy: 17.5455892955
+ Maximum deviation from MO S-orthonormality 0.2331E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00000157 -17.1646150567 5.33E-05
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992563 -0.0000007437
+ Total charge density on r-space grids: -0.0000023736
+ Total charge density g-space grids: -0.0000023736
+
+ Overlap energy of the core charge distribution: 0.00000004541009
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82147825430759
+ Hartree energy: 17.97416779806239
+ Exchange-correlation energy: -4.12737060858877
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54558929548190
+
+ Total energy: -17.16461505672354
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_9.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626016 -0.626016
+ 2 H 2 0.686846 0.313154
+ 3 H 2 0.687139 0.312861
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67427234590111
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476809 -0.476809
+ 2 H 2 0.762278 0.237722
+ 3 H 2 0.760912 0.239088
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.699838
+ 2 H 0.350226
+ 3 H 0.349610
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16483498 Y= 1.90915199 Z= -1.02385577 Total= 2.17262802
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90585240 -0.46813674 -0.32349469 -0.24933942
+ Fermi Energy [eV] : -6.784871
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164615056723537
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992543 -0.0000007457
+ Total charge density on r-space grids: -0.0000023752
+ Total charge density g-space grids: -0.0000023752
+
+
+ Core Hamiltonian energy: 12.8218116580
+ Hartree energy: 17.9739548003
+ Exchange-correlation energy: -4.1274960203
+ Coulomb (electron-electron) energy: 17.5464021969
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00206200 -17.1646200622 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992543 -0.0000007457
+ Total charge density on r-space grids: -0.0000023751
+ Total charge density g-space grids: -0.0000023751
+
+
+ Core Hamiltonian energy: 12.8227359194
+ Hartree energy: 17.9736028732
+ Exchange-correlation energy: -4.1275645760
+ Coulomb (electron-electron) energy: 17.5467896381
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00015080 -17.1641162836 5.04E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016291 -0.0000016291
+ Core density on regular grids: 7.9999992543 -0.0000007457
+ Total charge density on r-space grids: -0.0000023748
+ Total charge density g-space grids: -0.0000023748
+
+
+ Core Hamiltonian energy: 12.8220260800
+ Hartree energy: 17.9737392985
+ Exchange-correlation energy: -4.1275470061
+ Coulomb (electron-electron) energy: 17.5466890752
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00007781 -17.1646721278 -5.56E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016291 -0.0000016291
+ Core density on regular grids: 7.9999992543 -0.0000007457
+ Total charge density on r-space grids: -0.0000023748
+ Total charge density g-space grids: -0.0000023748
+
+
+ Core Hamiltonian energy: 12.8223253363
+ Hartree energy: 17.9736624180
+ Exchange-correlation energy: -4.1275623770
+ Coulomb (electron-electron) energy: 17.5467775737
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00003766 -17.1644651228 2.07E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016291 -0.0000016291
+ Core density on regular grids: 7.9999992543 -0.0000007457
+ Total charge density on r-space grids: -0.0000023748
+ Total charge density g-space grids: -0.0000023748
+
+
+ Core Hamiltonian energy: 12.8221563689
+ Hartree energy: 17.9736660616
+ Exchange-correlation energy: -4.1275623925
+ Coulomb (electron-electron) energy: 17.5467789600
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00000269 -17.1646304622 -1.65E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016291 -0.0000016291
+ Core density on regular grids: 7.9999992543 -0.0000007457
+ Total charge density on r-space grids: -0.0000023748
+ Total charge density g-space grids: -0.0000023748
+
+ Overlap energy of the core charge distribution: 0.00000004577491
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82215636889711
+ Hartree energy: 17.97366606158463
+ Exchange-correlation energy: -4.12756239251305
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54677896002551
+
+ Total energy: -17.16463046217122
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_9.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626107 -0.626107
+ 2 H 2 0.686791 0.313209
+ 3 H 2 0.687102 0.312898
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67519032978741
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476668 -0.476668
+ 2 H 2 0.762414 0.237586
+ 3 H 2 0.760918 0.239082
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700124
+ 2 H 0.350396
+ 3 H 0.349726
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16615630 Y= 1.90866927 Z= -1.02254275 Total= 2.17168597
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90589761 -0.46828945 -0.32341244 -0.24934496
+ Fermi Energy [eV] : -6.785021
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164630462171225
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016278 -0.0000016278
+ Core density on regular grids: 7.9999992593 -0.0000007407
+ Total charge density on r-space grids: -0.0000023685
+ Total charge density g-space grids: -0.0000023685
+
+
+ Core Hamiltonian energy: 12.8233959849
+ Hartree energy: 17.9727696014
+ Exchange-correlation energy: -4.1278941145
+ Coulomb (electron-electron) energy: 17.5488326233
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00077281 -17.1646190278 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016278 -0.0000016278
+ Core density on regular grids: 7.9999992593 -0.0000007407
+ Total charge density on r-space grids: -0.0000023686
+ Total charge density g-space grids: -0.0000023686
+
+
+ Core Hamiltonian energy: 12.8230897553
+ Hartree energy: 17.9728857413
+ Exchange-correlation energy: -4.1278711954
+ Coulomb (electron-electron) energy: 17.5487033226
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00004909 -17.1647861983 -1.67E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016279 -0.0000016279
+ Core density on regular grids: 7.9999992593 -0.0000007407
+ Total charge density on r-space grids: -0.0000023687
+ Total charge density g-space grids: -0.0000023687
+
+
+ Core Hamiltonian energy: 12.8233211201
+ Hartree energy: 17.9728346408
+ Exchange-correlation energy: -4.1278777137
+ Coulomb (electron-electron) energy: 17.5487407739
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 3 Pulay/Diag. 0.50E+00 0.6 0.00002855 -17.1646124523 1.74E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016279 -0.0000016279
+ Core density on regular grids: 7.9999992593 -0.0000007407
+ Total charge density on r-space grids: -0.0000023687
+ Total charge density g-space grids: -0.0000023687
+
+
+ Core Hamiltonian energy: 12.8232077173
+ Hartree energy: 17.9728677978
+ Exchange-correlation energy: -4.1278711991
+ Coulomb (electron-electron) energy: 17.5487033431
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00001589 -17.1646861835 -7.37E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016279 -0.0000016279
+ Core density on regular grids: 7.9999992593 -0.0000007407
+ Total charge density on r-space grids: -0.0000023686
+ Total charge density g-space grids: -0.0000023686
+
+
+ Core Hamiltonian energy: 12.8232801000
+ Hartree energy: 17.9728663881
+ Exchange-correlation energy: -4.1278711946
+ Coulomb (electron-electron) energy: 17.5487028453
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00000092 -17.1646152060 7.10E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016279 -0.0000016279
+ Core density on regular grids: 7.9999992593 -0.0000007407
+ Total charge density on r-space grids: -0.0000023686
+ Total charge density g-space grids: -0.0000023686
+
+ Overlap energy of the core charge distribution: 0.00000004636955
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82328010001079
+ Hartree energy: 17.97286638808869
+ Exchange-correlation energy: -4.12787119456848
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54870284532721
+
+ Total energy: -17.16461520601429
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_9.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626256 -0.626256
+ 2 H 2 0.686701 0.313299
+ 3 H 2 0.687043 0.312957
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67667235190429
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476440 -0.476440
+ 2 H 2 0.762633 0.237367
+ 3 H 2 0.760926 0.239074
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700584
+ 2 H 0.350668
+ 3 H 0.349913
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16829755 Y= 1.90787399 Z= -1.02041785 Total= 2.17015202
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90596826 -0.46853445 -0.32327720 -0.24935213
+ Fermi Energy [eV] : -6.785216
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164615206014290
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016280 -0.0000016280
+ Core density on regular grids: 7.9999992543 -0.0000007457
+ Total charge density on r-space grids: -0.0000023737
+ Total charge density g-space grids: -0.0000023737
+
+
+ Core Hamiltonian energy: 12.8236792726
+ Hartree energy: 17.9724376406
+ Exchange-correlation energy: -4.1278429968
+ Coulomb (electron-electron) energy: 17.5483959532
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1574E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00682266 -17.1646165838 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016283 -0.0000016283
+ Core density on regular grids: 7.9999992543 -0.0000007457
+ Total charge density on r-space grids: -0.0000023740
+ Total charge density g-space grids: -0.0000023740
+
+
+ Core Hamiltonian energy: 12.8196405484
+ Hartree energy: 17.9739770436
+ Exchange-correlation energy: -4.1275458376
+ Coulomb (electron-electron) energy: 17.5467121131
+ Maximum deviation from MO S-orthonormality 0.2887E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.6 0.00065926 -17.1668187458 -2.20E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992543 -0.0000007457
+ Total charge density on r-space grids: -0.0000023749
+ Total charge density g-space grids: -0.0000023749
+
+
+ Core Hamiltonian energy: 12.8227875462
+ Hartree energy: 17.9734953903
+ Exchange-correlation energy: -4.1276058675
+ Coulomb (electron-electron) energy: 17.5470521355
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.6 0.00027022 -17.1642134312 2.61E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016291 -0.0000016291
+ Core density on regular grids: 7.9999992543 -0.0000007457
+ Total charge density on r-space grids: -0.0000023748
+ Total charge density g-space grids: -0.0000023748
+
+
+ Core Hamiltonian energy: 12.8217506737
+ Hartree energy: 17.9736909091
+ Exchange-correlation energy: -4.1275643403
+ Coulomb (electron-electron) energy: 17.5468111589
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00010540 -17.1650132577 -8.00E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016291 -0.0000016291
+ Core density on regular grids: 7.9999992543 -0.0000007457
+ Total charge density on r-space grids: -0.0000023748
+ Total charge density g-space grids: -0.0000023748
+
+
+ Core Hamiltonian energy: 12.8221912956
+ Hartree energy: 17.9736781302
+ Exchange-correlation energy: -4.1275640075
+ Coulomb (electron-electron) energy: 17.5468044765
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00000925 -17.1645850818 4.28E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016291 -0.0000016291
+ Core density on regular grids: 7.9999992543 -0.0000007457
+ Total charge density on r-space grids: -0.0000023748
+ Total charge density g-space grids: -0.0000023748
+
+ Overlap energy of the core charge distribution: 0.00000004577491
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82219129564761
+ Hartree energy: 17.97367813019580
+ Exchange-correlation energy: -4.12756400753133
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54680447653535
+
+ Total energy: -17.16458508182784
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_9.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626108 -0.626108
+ 2 H 2 0.686791 0.313209
+ 3 H 2 0.687102 0.312898
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67520164962507
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476668 -0.476668
+ 2 H 2 0.762414 0.237586
+ 3 H 2 0.760918 0.239082
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700120
+ 2 H 0.350392
+ 3 H 0.349725
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16616000 Y= 1.90865200 Z= -1.02254585 Total= 2.17167254
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90589475 -0.46828644 -0.32340887 -0.24934182
+ Fermi Energy [eV] : -6.784936
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016291 -0.0000016291
+ Core density on regular grids: 7.9999992543 -0.0000007457
+ Total charge density on r-space grids: -0.0000023748
+ Total charge density g-space grids: -0.0000023748
+
+
+ Core Hamiltonian energy: 12.8221720538
+ Hartree energy: 17.9736618916
+ Exchange-correlation energy: -4.1275638485
+ Coulomb (electron-electron) energy: 17.5467902797
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022493 0.263004 -0.138655
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057326 0.680315 -0.356518
+ 1 1 gth_ppl 0.010920 -0.131353 0.068426
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010714 0.129189 -0.067212
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.120514 1.392839 -0.735038
+ 1 1 rho_elec 0.200668 -2.332115 1.232265
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000542 0.001880 0.003268
+
+ 2 2 overlap -0.058471 -0.218287 -0.082058
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166981 -0.584331 -0.246458
+ 2 2 gth_ppl 0.030880 0.111164 0.044610
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031695 -0.110953 -0.046750
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022356 -0.074677 -0.034165
+ 2 2 rho_elec 0.248583 0.876820 0.364713
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000041 -0.000266 -0.000107
+
+ 3 2 overlap 0.080964 -0.044717 0.220713
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.224307 -0.095984 0.602975
+ 3 2 gth_ppl -0.041800 0.020190 -0.113036
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042409 -0.018236 0.113961
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029269 -0.009796 0.077846
+ 3 2 rho_elec -0.335167 0.148544 -0.902461
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000017 0.000001 -0.000001
+
+ Sum of total 0.000483 0.001615 0.003160
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620403247099
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00004111 0.00026566 0.00010686
+ 3 2 H 0.00001736 -0.00000083 0.00000083
+ SUM OF ATOMIC FORCES 0.00005847 0.00026482 0.00010769 0.00029180
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016309 -0.0000016309
+ Core density on regular grids: 7.9999992556 -0.0000007444
+ Total charge density on r-space grids: -0.0000023753
+ Total charge density g-space grids: -0.0000023753
+
+
+ Core Hamiltonian energy: 12.8198512022
+ Hartree energy: 17.9755247199
+ Exchange-correlation energy: -4.1270991392
+ Coulomb (electron-electron) energy: 17.5440684901
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1568E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00906784 -17.1646137174 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016306 -0.0000016306
+ Core density on regular grids: 7.9999992556 -0.0000007444
+ Total charge density on r-space grids: -0.0000023749
+ Total charge density g-space grids: -0.0000023749
+
+
+ Core Hamiltonian energy: 12.8251381330
+ Hartree energy: 17.9735056663
+ Exchange-correlation energy: -4.1274896014
+ Coulomb (electron-electron) energy: 17.5462827179
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8583E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00086758 -17.1617363024 2.88E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992556 -0.0000007444
+ Total charge density on r-space grids: -0.0000023738
+ Total charge density g-space grids: -0.0000023738
+
+
+ Core Hamiltonian energy: 12.8209979919
+ Hartree energy: 17.9741498367
+ Exchange-correlation energy: -4.1274097107
+ Coulomb (electron-electron) energy: 17.5458313344
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00035377 -17.1651523825 -3.42E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992556 -0.0000007444
+ Total charge density on r-space grids: -0.0000023738
+ Total charge density g-space grids: -0.0000023738
+
+
+ Core Hamiltonian energy: 12.8223707786
+ Hartree energy: 17.9738883034
+ Exchange-correlation energy: -4.1274652241
+ Coulomb (electron-electron) energy: 17.5461531428
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00013963 -17.1640966425 1.06E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992556 -0.0000007444
+ Total charge density on r-space grids: -0.0000023738
+ Total charge density g-space grids: -0.0000023738
+
+
+ Core Hamiltonian energy: 12.8217824454
+ Hartree energy: 17.9739054465
+ Exchange-correlation energy: -4.1274655265
+ Coulomb (electron-electron) energy: 17.5461617938
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00001216 -17.1646681349 -5.71E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992556 -0.0000007444
+ Total charge density on r-space grids: -0.0000023738
+ Total charge density g-space grids: -0.0000023738
+
+
+ Core Hamiltonian energy: 12.8218079963
+ Hartree energy: 17.9739139104
+ Exchange-correlation energy: -4.1274661919
+ Coulomb (electron-electron) energy: 17.5461722684
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00000353 -17.1646347855 3.33E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992556 -0.0000007444
+ Total charge density on r-space grids: -0.0000023738
+ Total charge density g-space grids: -0.0000023738
+
+ Overlap energy of the core charge distribution: 0.00000004559224
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82180799625662
+ Hartree energy: 17.97391391044988
+ Exchange-correlation energy: -4.12746619190990
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54617226841906
+
+ Total energy: -17.16463478552599
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_9.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626063 -0.626063
+ 2 H 2 0.686817 0.313183
+ 3 H 2 0.687119 0.312881
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67473181268107
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476740 -0.476740
+ 2 H 2 0.762345 0.237655
+ 3 H 2 0.760915 0.239085
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.699985
+ 2 H 0.350313
+ 3 H 0.349669
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16549587 Y= 1.90892082 Z= -1.02320191 Total= 2.17216705
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90587652 -0.46821460 -0.32345532 -0.24934380
+ Fermi Energy [eV] : -6.784990
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992556 -0.0000007444
+ Total charge density on r-space grids: -0.0000023738
+ Total charge density g-space grids: -0.0000023738
+
+
+ Core Hamiltonian energy: 12.8218167289
+ Hartree energy: 17.9739199707
+ Exchange-correlation energy: -4.1274666503
+ Coulomb (electron-electron) energy: 17.5461878764
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022420 0.262989 -0.138772
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057168 0.680225 -0.356885
+ 1 1 gth_ppl 0.010894 -0.131304 0.068496
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010686 0.129103 -0.067263
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.120082 1.392683 -0.735537
+ 1 1 rho_elec 0.199970 -2.332004 1.233206
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000510 0.001693 0.003246
+
+ 2 2 overlap -0.058379 -0.218265 -0.081974
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166688 -0.584206 -0.246184
+ 2 2 gth_ppl 0.030819 0.111112 0.044549
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031627 -0.110874 -0.046682
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022304 -0.074465 -0.034108
+ 2 2 rho_elec 0.248148 0.876610 0.364311
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000032 -0.000089 -0.000088
+
+ 3 2 overlap 0.080799 -0.044724 0.220745
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.223855 -0.096019 0.603069
+ 3 2 gth_ppl -0.041713 0.020192 -0.113046
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042313 -0.018228 0.113946
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029264 -0.009764 0.077839
+ 3 2 rho_elec -0.334482 0.148576 -0.902570
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000036 0.000033 -0.000016
+
+ Sum of total 0.000514 0.001636 0.003142
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620450993201
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00003158 0.00008885 0.00008777
+ 3 2 H -0.00003604 -0.00003269 0.00001646
+ SUM OF ATOMIC FORCES -0.00000446 0.00005616 0.00010422 0.00011847
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016287 -0.0000016287
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023723
+ Total charge density g-space grids: -0.0000023723
+
+
+ Core Hamiltonian energy: 12.8227117826
+ Hartree energy: 17.9732002392
+ Exchange-correlation energy: -4.1276407492
+ Coulomb (electron-electron) energy: 17.5472022916
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00386576 -17.1646192278 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016289 -0.0000016289
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023725
+ Total charge density g-space grids: -0.0000023725
+
+
+ Core Hamiltonian energy: 12.8205113951
+ Hartree energy: 17.9740386339
+ Exchange-correlation energy: -4.1274782658
+ Coulomb (electron-electron) energy: 17.5462794124
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00036155 -17.1658187371 -1.20E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8222366820
+ Hartree energy: 17.9737621258
+ Exchange-correlation energy: -4.1275127341
+ Coulomb (electron-electron) energy: 17.5464727368
+ Maximum deviation from MO S-orthonormality 0.3220E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00014592 -17.1644044265 1.41E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8216528797
+ Hartree energy: 17.9738767739
+ Exchange-correlation energy: -4.1274885312
+ Coulomb (electron-electron) energy: 17.5463327103
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00005953 -17.1648493779 -4.45E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8219091133
+ Hartree energy: 17.9738694336
+ Exchange-correlation energy: -4.1274883669
+ Coulomb (electron-electron) energy: 17.5463290422
+ Maximum deviation from MO S-orthonormality 0.2109E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00000489 -17.1646003203 2.49E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+ Overlap energy of the core charge distribution: 0.00000004563188
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82190911332240
+ Hartree energy: 17.97386943358345
+ Exchange-correlation energy: -4.12748836691765
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54632904220216
+
+ Total energy: -17.16460032029475
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_9.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626072 -0.626072
+ 2 H 2 0.686812 0.313188
+ 3 H 2 0.687116 0.312884
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67483849007814
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476723 -0.476723
+ 2 H 2 0.762361 0.237639
+ 3 H 2 0.760916 0.239084
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700010
+ 2 H 0.350327
+ 3 H 0.349680
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16564137 Y= 1.90884783 Z= -1.02305845 Total= 2.17204643
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90587831 -0.46822796 -0.32344255 -0.24934096
+ Fermi Energy [eV] : -6.784913
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8218981687
+ Hartree energy: 17.9738602068
+ Exchange-correlation energy: -4.1274883299
+ Coulomb (electron-electron) energy: 17.5463213485
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022435 0.262992 -0.138746
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057202 0.680246 -0.356805
+ 1 1 gth_ppl 0.010900 -0.131314 0.068481
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010692 0.129121 -0.067252
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.120177 1.392714 -0.735428
+ 1 1 rho_elec 0.200123 -2.332026 1.233001
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000517 0.001733 0.003251
+
+ 2 2 overlap -0.058399 -0.218270 -0.081992
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166752 -0.584233 -0.246243
+ 2 2 gth_ppl 0.030832 0.111123 0.044562
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031642 -0.110891 -0.046697
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022315 -0.074511 -0.034120
+ 2 2 rho_elec 0.248242 0.876656 0.364398
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000034 -0.000127 -0.000092
+
+ 3 2 overlap 0.080835 -0.044722 0.220738
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.223954 -0.096012 0.603048
+ 3 2 gth_ppl -0.041732 0.020191 -0.113043
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042334 -0.018230 0.113949
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029265 -0.009772 0.077840
+ 3 2 rho_elec -0.334631 0.148571 -0.902545
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000024 0.000026 -0.000013
+
+ Sum of total 0.000508 0.001632 0.003146
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620454671550
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00003355 0.00012712 0.00009179
+ 3 2 H -0.00002430 -0.00002580 0.00001348
+ SUM OF ATOMIC FORCES 0.00000925 0.00010133 0.00010527 0.00014641
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8219327972
+ Hartree energy: 17.9738310506
+ Exchange-correlation energy: -4.1274938020
+ Coulomb (electron-electron) energy: 17.5463494263
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00002402 -17.1646204545 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8218594177
+ Hartree energy: 17.9738596170
+ Exchange-correlation energy: -4.1274888923
+ Coulomb (electron-electron) energy: 17.5463239026
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00001003 -17.1646603579 -3.99E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8219055887
+ Hartree energy: 17.9738570220
+ Exchange-correlation energy: -4.1274895570
+ Coulomb (electron-electron) energy: 17.5463296932
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00000973 -17.1646174466 4.29E-05
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+ Overlap energy of the core charge distribution: 0.00000004563410
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82190558866747
+ Hartree energy: 17.97385702201374
+ Exchange-correlation energy: -4.12748955697615
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54632969323851
+
+ Total energy: -17.16461744657568
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_9.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626070 -0.626070
+ 2 H 2 0.686813 0.313187
+ 3 H 2 0.687117 0.312883
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67482767054148
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476721 -0.476721
+ 2 H 2 0.762362 0.237638
+ 3 H 2 0.760916 0.239084
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700011
+ 2 H 0.350328
+ 3 H 0.349681
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16564814 Y= 1.90884690 Z= -1.02304807 Total= 2.17204124
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90587932 -0.46822977 -0.32344299 -0.24934177
+ Fermi Energy [eV] : -6.784935
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8218884499
+ Hartree energy: 17.9738687904
+ Exchange-correlation energy: -4.1274871947
+ Coulomb (electron-electron) energy: 17.5463157033
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022436 0.262992 -0.138745
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057204 0.680246 -0.356800
+ 1 1 gth_ppl 0.010900 -0.131315 0.068480
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010692 0.129122 -0.067251
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.120180 1.392716 -0.735422
+ 1 1 rho_elec 0.200130 -2.332026 1.232989
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000517 0.001735 0.003251
+
+ 2 2 overlap -0.058400 -0.218270 -0.081993
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166755 -0.584235 -0.246247
+ 2 2 gth_ppl 0.030833 0.111124 0.044563
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031643 -0.110892 -0.046698
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022316 -0.074515 -0.034121
+ 2 2 rho_elec 0.248247 0.876659 0.364404
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000034 -0.000129 -0.000092
+
+ 3 2 overlap 0.080837 -0.044722 0.220737
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.223959 -0.096011 0.603047
+ 3 2 gth_ppl -0.041733 0.020191 -0.113043
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042335 -0.018230 0.113949
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029265 -0.009772 0.077841
+ 3 2 rho_elec -0.334639 0.148569 -0.902545
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000024 0.000025 -0.000013
+
+ Sum of total 0.000507 0.001631 0.003146
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620454658035
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00003371 0.00012934 0.00009201
+ 3 2 H -0.00002376 -0.00002531 0.00001303
+ SUM OF ATOMIC FORCES 0.00000994 0.00010403 0.00010504 0.00014817
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
+ *******************************************************************************
+
+ -------- Informations at step = 9 ------------
+ Optimization Method = CG
+ Total Energy = -17.1646204547
+ Real energy change = -0.0000001253
+ Decrease in energy = YES
+ Used time = 35.695
+
+ Convergence check :
+ Max. step size = 0.0014330696
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0006178345
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = YES
+ Max. gradient = 0.0001481613
+ Conv. limit for gradients = 0.0010000000
+ Conv. in gradients = YES
+ RMS gradient = 0.0000638763
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. in RMS gradients = YES
+ ---------------------------------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8217234166
+ Hartree energy: 17.9740040357
+ Exchange-correlation energy: -4.1274573824
+ Coulomb (electron-electron) energy: 17.5461462982
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00054234 -17.1646204304 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016295 -0.0000016295
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8221711525
+ Hartree energy: 17.9738325822
+ Exchange-correlation energy: -4.1274899179
+ Coulomb (electron-electron) energy: 17.5463293058
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00007162 -17.1643766835 2.44E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8218254034
+ Hartree energy: 17.9738726981
+ Exchange-correlation energy: -4.1274849903
+ Coulomb (electron-electron) energy: 17.5463001887
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00002722 -17.1646773891 -3.01E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8219173796
+ Hartree energy: 17.9738621725
+ Exchange-correlation energy: -4.1274874768
+ Coulomb (electron-electron) energy: 17.5463150439
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00000748 -17.1645984250 7.90E-05
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+ Overlap energy of the core charge distribution: 0.00000004563188
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82191737964079
+ Hartree energy: 17.97386217250344
+ Exchange-correlation energy: -4.12748747684844
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54631504387224
+
+ Total energy: -17.16459842498717
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_9.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626071 -0.626071
+ 2 H 2 0.686812 0.313188
+ 3 H 2 0.687116 0.312884
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67483082741170
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476723 -0.476723
+ 2 H 2 0.762361 0.237639
+ 3 H 2 0.760916 0.239084
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700011
+ 2 H 0.350328
+ 3 H 0.349681
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16564070 Y= 1.90885487 Z= -1.02305793 Total= 2.17205232
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90587993 -0.46822963 -0.32344444 -0.24934267
+ Fermi Energy [eV] : -6.784959
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8218915394
+ Hartree energy: 17.9738658172
+ Exchange-correlation energy: -4.1274873109
+ Coulomb (electron-electron) energy: 17.5463158962
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022436 0.262992 -0.138746
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057202 0.680245 -0.356805
+ 1 1 gth_ppl 0.010900 -0.131314 0.068481
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010692 0.129121 -0.067252
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.120177 1.392715 -0.735428
+ 1 1 rho_elec 0.200123 -2.332026 1.233000
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000517 0.001733 0.003251
+
+ 2 2 overlap -0.058399 -0.218270 -0.081992
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166751 -0.584233 -0.246244
+ 2 2 gth_ppl 0.030832 0.111123 0.044562
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031642 -0.110891 -0.046697
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022315 -0.074511 -0.034120
+ 2 2 rho_elec 0.248242 0.876656 0.364399
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000034 -0.000127 -0.000092
+
+ 3 2 overlap 0.080835 -0.044722 0.220738
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.223953 -0.096012 0.603049
+ 3 2 gth_ppl -0.041732 0.020191 -0.113044
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042334 -0.018230 0.113949
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029265 -0.009771 0.077841
+ 3 2 rho_elec -0.334631 0.148570 -0.902546
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total 0.000024 0.000026 -0.000013
+
+ Sum of total 0.000508 0.001632 0.003146
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620454673440
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00003363 0.00012730 0.00009189
+ 3 2 H -0.00002450 -0.00002573 0.00001308
+ SUM OF ATOMIC FORCES 0.00000913 0.00010156 0.00010497 0.00014635
+
+
+ *************************************************************************
+ *** 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 ***
+
+ --------------------------
+ OPTIMIZATION STEP: 10
+ --------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8219601072
+ Hartree energy: 17.9738092504
+ Exchange-correlation energy: -4.1274993104
+ Coulomb (electron-electron) energy: 17.5463840242
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00013929 -17.1646204530 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8217821866
+ Hartree energy: 17.9738774808
+ Exchange-correlation energy: -4.1274864344
+ Coulomb (electron-electron) energy: 17.5463114745
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00002874 -17.1647172673 -9.68E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8219216157
+ Hartree energy: 17.9738632398
+ Exchange-correlation energy: -4.1274881824
+ Coulomb (electron-electron) energy: 17.5463217345
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00000909 -17.1645938272 1.23E-04
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992564 -0.0000007436
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+ Overlap energy of the core charge distribution: 0.00000004563188
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82192161568980
+ Hartree energy: 17.97386323981284
+ Exchange-correlation energy: -4.12748818238970
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54632173449977
+
+ Total energy: -17.16459382717001
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_10.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626071 -0.626071
+ 2 H 2 0.686813 0.313187
+ 3 H 2 0.687116 0.312884
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67482916724815
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476723 -0.476723
+ 2 H 2 0.762361 0.237639
+ 3 H 2 0.760916 0.239084
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700011
+ 2 H 0.350328
+ 3 H 0.349680
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16564062 Y= 1.90885210 Z= -1.02305715 Total= 2.17204951
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90587914 -0.46822888 -0.32344358 -0.24934184
+ Fermi Energy [eV] : -6.784937
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164593827170009
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023727
+ Total charge density g-space grids: -0.0000023727
+
+
+ Core Hamiltonian energy: 12.8217533025
+ Hartree energy: 17.9739304093
+ Exchange-correlation energy: -4.1274135605
+ Coulomb (electron-electron) energy: 17.5458044640
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00085427 -17.1646203492 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023729
+ Total charge density g-space grids: -0.0000023729
+
+
+ Core Hamiltonian energy: 12.8210727069
+ Hartree energy: 17.9741900832
+ Exchange-correlation energy: -4.1273637258
+ Coulomb (electron-electron) energy: 17.5455401183
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00009924 -17.1649914362 -3.71E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8215340811
+ Hartree energy: 17.9741328621
+ Exchange-correlation energy: -4.1273699541
+ Coulomb (electron-electron) energy: 17.5455921236
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00007034 -17.1645935115 3.98E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8213476489
+ Hartree energy: 17.9741807153
+ Exchange-correlation energy: -4.1273606222
+ Coulomb (electron-electron) energy: 17.5455372694
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00002894 -17.1647227586 -1.29E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8214584644
+ Hartree energy: 17.9741781812
+ Exchange-correlation energy: -4.1273607071
+ Coulomb (electron-electron) energy: 17.5455370457
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00000257 -17.1646145621 1.08E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+ Overlap energy of the core charge distribution: 0.00000004537695
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82145846437398
+ Hartree energy: 17.97417818120429
+ Exchange-correlation energy: -4.12736070714640
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54553704566476
+
+ Total energy: -17.16461456210602
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_10.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626143 -0.626143
+ 2 H 2 0.686789 0.313211
+ 3 H 2 0.687068 0.312932
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67432861660988
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476799 -0.476799
+ 2 H 2 0.762237 0.237763
+ 3 H 2 0.760964 0.239036
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700057
+ 2 H 0.350315
+ 3 H 0.349740
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16619551 Y= 1.90888258 Z= -1.02215386 Total= 2.17169338
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90579511 -0.46823084 -0.32337940 -0.24932188
+ Fermi Energy [eV] : -6.784393
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164614562106017
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016301 -0.0000016301
+ Core density on regular grids: 7.9999992606 -0.0000007394
+ Total charge density on r-space grids: -0.0000023694
+ Total charge density g-space grids: -0.0000023694
+
+
+ Core Hamiltonian energy: 12.8206310609
+ Hartree energy: 17.9747748322
+ Exchange-correlation energy: -4.1271349889
+ Coulomb (electron-electron) energy: 17.5441650892
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00032160 -17.1646195967 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016300 -0.0000016300
+ Core density on regular grids: 7.9999992606 -0.0000007394
+ Total charge density on r-space grids: -0.0000023694
+ Total charge density g-space grids: -0.0000023694
+
+
+ Core Hamiltonian energy: 12.8208745633
+ Hartree energy: 17.9746819541
+ Exchange-correlation energy: -4.1271528277
+ Coulomb (electron-electron) energy: 17.5442591502
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00003500 -17.1644868112 1.33E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992606 -0.0000007394
+ Total charge density on r-space grids: -0.0000023693
+ Total charge density g-space grids: -0.0000023693
+
+
+ Core Hamiltonian energy: 12.8207125145
+ Hartree energy: 17.9747033242
+ Exchange-correlation energy: -4.1271504675
+ Coulomb (electron-electron) energy: 17.5442392770
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00002670 -17.1646251298 -1.38E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992606 -0.0000007394
+ Total charge density on r-space grids: -0.0000023693
+ Total charge density g-space grids: -0.0000023693
+
+
+ Core Hamiltonian energy: 12.8207836096
+ Hartree energy: 17.9746835598
+ Exchange-correlation energy: -4.1271542832
+ Coulomb (electron-electron) energy: 17.5442616286
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00001148 -17.1645776147 4.75E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992606 -0.0000007394
+ Total charge density on r-space grids: -0.0000023693
+ Total charge density g-space grids: -0.0000023693
+
+
+ Core Hamiltonian energy: 12.8207382738
+ Hartree energy: 17.9746845610
+ Exchange-correlation energy: -4.1271542405
+ Coulomb (electron-electron) energy: 17.5442616512
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00000100 -17.1646219066 -4.43E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992606 -0.0000007394
+ Total charge density on r-space grids: -0.0000023693
+ Total charge density g-space grids: -0.0000023693
+
+ Overlap energy of the core charge distribution: 0.00000004497109
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82073827381275
+ Hartree energy: 17.97468456099979
+ Exchange-correlation energy: -4.12715424050783
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54426165118104
+
+ Total energy: -17.16462190663904
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_10.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626259 -0.626259
+ 2 H 2 0.686752 0.313248
+ 3 H 2 0.686989 0.313011
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67350860322206
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476922 -0.476922
+ 2 H 2 0.762037 0.237963
+ 3 H 2 0.761041 0.238959
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700131
+ 2 H 0.350295
+ 3 H 0.349834
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16709204 Y= 1.90892861 Z= -1.02068486 Total= 2.17111164
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90565975 -0.46823437 -0.32327588 -0.24928995
+ Fermi Energy [eV] : -6.783525
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164621906639038
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016307 -0.0000016307
+ Core density on regular grids: 7.9999992597 -0.0000007403
+ Total charge density on r-space grids: -0.0000023710
+ Total charge density g-space grids: -0.0000023710
+
+
+ Core Hamiltonian energy: 12.8202002813
+ Hartree energy: 17.9751513637
+ Exchange-correlation energy: -4.1270806688
+ Coulomb (electron-electron) energy: 17.5439401275
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00193966 -17.1646195247 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016304 -0.0000016304
+ Core density on regular grids: 7.9999992597 -0.0000007403
+ Total charge density on r-space grids: -0.0000023707
+ Total charge density g-space grids: -0.0000023707
+
+
+ Core Hamiltonian energy: 12.8219060915
+ Hartree energy: 17.9744997940
+ Exchange-correlation energy: -4.1272054423
+ Coulomb (electron-electron) energy: 17.5446068580
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00025312 -17.1636900577 9.29E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016298 -0.0000016298
+ Core density on regular grids: 7.9999992597 -0.0000007403
+ Total charge density on r-space grids: -0.0000023701
+ Total charge density g-space grids: -0.0000023701
+
+
+ Core Hamiltonian energy: 12.8207231377
+ Hartree energy: 17.9746333933
+ Exchange-correlation energy: -4.1271912469
+ Coulomb (electron-electron) energy: 17.5444889404
+ Maximum deviation from MO S-orthonormality 0.9992E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00016049 -17.1647252168 -1.04E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016298 -0.0000016298
+ Core density on regular grids: 7.9999992597 -0.0000007403
+ Total charge density on r-space grids: -0.0000023701
+ Total charge density g-space grids: -0.0000023701
+
+
+ Core Hamiltonian energy: 12.8211490698
+ Hartree energy: 17.9745380964
+ Exchange-correlation energy: -4.1272102187
+ Coulomb (electron-electron) energy: 17.5446011536
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00006154 -17.1644135534 3.12E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016298 -0.0000016298
+ Core density on regular grids: 7.9999992597 -0.0000007403
+ Total charge density on r-space grids: -0.0000023701
+ Total charge density g-space grids: -0.0000023701
+
+
+ Core Hamiltonian energy: 12.8209241492
+ Hartree energy: 17.9745435925
+ Exchange-correlation energy: -4.1272101115
+ Coulomb (electron-electron) energy: 17.5446022748
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00000572 -17.1646328706 -2.19E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016298 -0.0000016298
+ Core density on regular grids: 7.9999992597 -0.0000007403
+ Total charge density on r-space grids: -0.0000023701
+ Total charge density g-space grids: -0.0000023701
+
+ Overlap energy of the core charge distribution: 0.00000004508119
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82092414920596
+ Hartree energy: 17.97454359251789
+ Exchange-correlation energy: -4.12721011152256
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54460227475674
+
+ Total energy: -17.16463287063236
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_10.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626228 -0.626228
+ 2 H 2 0.686762 0.313238
+ 3 H 2 0.687011 0.312989
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67373066438572
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476888 -0.476888
+ 2 H 2 0.762092 0.237908
+ 3 H 2 0.761020 0.238980
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700111
+ 2 H 0.350302
+ 3 H 0.349807
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16684472 Y= 1.90891880 Z= -1.02108192 Total= 2.17127070
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90569775 -0.46823447 -0.32330512 -0.24929966
+ Fermi Energy [eV] : -6.783789
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164632870632364
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 4 ***
+ *******************************************************************************
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016288 -0.0000016288
+ Core density on regular grids: 7.9999992597 -0.0000007403
+ Total charge density on r-space grids: -0.0000023691
+ Total charge density g-space grids: -0.0000023691
+
+
+ Core Hamiltonian energy: 12.8218041454
+ Hartree energy: 17.9738314524
+ Exchange-correlation energy: -4.1273644467
+ Coulomb (electron-electron) energy: 17.5454012216
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00232221 -17.1646193498 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992597 -0.0000007403
+ Total charge density on r-space grids: -0.0000023695
+ Total charge density g-space grids: -0.0000023695
+
+
+ Core Hamiltonian energy: 12.8197973233
+ Hartree energy: 17.9745973776
+ Exchange-correlation energy: -4.1272176390
+ Coulomb (electron-electron) energy: 17.5446178487
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00029662 -17.1657134389 -1.09E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016299 -0.0000016299
+ Core density on regular grids: 7.9999992597 -0.0000007403
+ Total charge density on r-space grids: -0.0000023702
+ Total charge density g-space grids: -0.0000023702
+
+
+ Core Hamiltonian energy: 12.8211824268
+ Hartree energy: 17.9744389379
+ Exchange-correlation energy: -4.1272344513
+ Coulomb (electron-electron) energy: 17.5447581199
+ Maximum deviation from MO S-orthonormality 0.2887E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00019028 -17.1645035874 1.21E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016298 -0.0000016298
+ Core density on regular grids: 7.9999992597 -0.0000007403
+ Total charge density on r-space grids: -0.0000023701
+ Total charge density g-space grids: -0.0000023701
+
+
+ Core Hamiltonian energy: 12.8206740813
+ Hartree energy: 17.9745555120
+ Exchange-correlation energy: -4.1272113213
+ Coulomb (electron-electron) energy: 17.5446213951
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00007406 -17.1648722289 -3.69E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016298 -0.0000016298
+ Core density on regular grids: 7.9999992597 -0.0000007403
+ Total charge density on r-space grids: -0.0000023701
+ Total charge density g-space grids: -0.0000023701
+
+
+ Core Hamiltonian energy: 12.8209484699
+ Hartree energy: 17.9745489551
+ Exchange-correlation energy: -4.1272114429
+ Coulomb (electron-electron) energy: 17.5446200826
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00000678 -17.1646045187 2.68E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016298 -0.0000016298
+ Core density on regular grids: 7.9999992597 -0.0000007403
+ Total charge density on r-space grids: -0.0000023701
+ Total charge density g-space grids: -0.0000023701
+
+ Overlap energy of the core charge distribution: 0.00000004508119
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82094846993669
+ Hartree energy: 17.97454895508595
+ Exchange-correlation energy: -4.12721144290585
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54462008256190
+
+ Total energy: -17.16460451871686
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_10.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626227 -0.626227
+ 2 H 2 0.686762 0.313238
+ 3 H 2 0.687011 0.312989
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67373523408511
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476888 -0.476888
+ 2 H 2 0.762092 0.237908
+ 3 H 2 0.761020 0.238980
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700111
+ 2 H 0.350300
+ 3 H 0.349809
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16684991 Y= 1.90891279 Z= -1.02109212 Total= 2.17127060
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90569553 -0.46823221 -0.32330302 -0.24929752
+ Fermi Energy [eV] : -6.783731
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016298 -0.0000016298
+ Core density on regular grids: 7.9999992597 -0.0000007403
+ Total charge density on r-space grids: -0.0000023701
+ Total charge density g-space grids: -0.0000023701
+
+
+ Core Hamiltonian energy: 12.8209373041
+ Hartree energy: 17.9745442494
+ Exchange-correlation energy: -4.1272109797
+ Coulomb (electron-electron) energy: 17.5446121098
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022682 0.262590 -0.138559
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.058001 0.678684 -0.356583
+ 1 1 gth_ppl 0.011086 -0.130948 0.068501
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010885 0.128805 -0.067311
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.121463 1.392218 -0.734892
+ 1 1 rho_elec 0.202237 -2.330126 1.231674
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000293 0.001223 0.002831
+
+ 2 2 overlap -0.058459 -0.217936 -0.082089
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166821 -0.582877 -0.246317
+ 2 2 gth_ppl 0.030817 0.110787 0.044537
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031627 -0.110583 -0.046654
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022034 -0.073616 -0.033664
+ 2 2 rho_elec 0.248363 0.874752 0.364530
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total 0.000240 0.000525 0.000343
+
+ 3 2 overlap 0.081140 -0.044654 0.220648
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.224822 -0.095807 0.602900
+ 3 2 gth_ppl -0.041903 0.020161 -0.113038
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042512 -0.018221 0.113965
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029286 -0.009896 0.077906
+ 3 2 rho_elec -0.335928 0.148302 -0.902326
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000070 -0.000115 0.000055
+
+ Sum of total 0.000462 0.001634 0.003228
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619926985644
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00023972 -0.00052548 -0.00034252
+ 3 2 H 0.00007033 0.00011527 -0.00005453
+ SUM OF ATOMIC FORCES -0.00016939 -0.00041021 -0.00039706 0.00059550
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016305 -0.0000016305
+ Core density on regular grids: 7.9999992576 -0.0000007424
+ Total charge density on r-space grids: -0.0000023729
+ Total charge density g-space grids: -0.0000023729
+
+
+ Core Hamiltonian energy: 12.8205746217
+ Hartree energy: 17.9748713622
+ Exchange-correlation energy: -4.1271754196
+ Coulomb (electron-electron) energy: 17.5445064971
+ Maximum deviation from MO S-orthonormality 0.3331E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00168382 -17.1646199364 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016302 -0.0000016302
+ Core density on regular grids: 7.9999992576 -0.0000007424
+ Total charge density on r-space grids: -0.0000023726
+ Total charge density g-space grids: -0.0000023726
+
+
+ Core Hamiltonian energy: 12.8220009845
+ Hartree energy: 17.9743269913
+ Exchange-correlation energy: -4.1272799828
+ Coulomb (electron-electron) energy: 17.5450635734
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00021015 -17.1638425078 7.77E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016297 -0.0000016297
+ Core density on regular grids: 7.9999992576 -0.0000007424
+ Total charge density on r-space grids: -0.0000023721
+ Total charge density g-space grids: -0.0000023721
+
+
+ Core Hamiltonian energy: 12.8210204469
+ Hartree energy: 17.9744410468
+ Exchange-correlation energy: -4.1272680689
+ Coulomb (electron-electron) energy: 17.5449631789
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00013537 -17.1646970760 -8.55E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016297 -0.0000016297
+ Core density on regular grids: 7.9999992576 -0.0000007424
+ Total charge density on r-space grids: -0.0000023721
+ Total charge density g-space grids: -0.0000023721
+
+
+ Core Hamiltonian energy: 12.8213875867
+ Hartree energy: 17.9743547007
+ Exchange-correlation energy: -4.1272851774
+ Coulomb (electron-electron) energy: 17.5450642113
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00005367 -17.1644333907 2.64E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016297 -0.0000016297
+ Core density on regular grids: 7.9999992576 -0.0000007424
+ Total charge density on r-space grids: -0.0000023721
+ Total charge density g-space grids: -0.0000023721
+
+
+ Core Hamiltonian energy: 12.8211847502
+ Hartree energy: 17.9743594124
+ Exchange-correlation energy: -4.1272850919
+ Coulomb (electron-electron) energy: 17.5450652068
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00000481 -17.1646314301 -1.98E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016297 -0.0000016297
+ Core density on regular grids: 7.9999992576 -0.0000007424
+ Total charge density on r-space grids: -0.0000023721
+ Total charge density g-space grids: -0.0000023721
+
+ Overlap energy of the core charge distribution: 0.00000004522853
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82118475015675
+ Hartree energy: 17.97435941235935
+ Exchange-correlation energy: -4.12728509193066
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54506520682285
+
+ Total energy: -17.16463143010088
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_10.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626186 -0.626186
+ 2 H 2 0.686775 0.313225
+ 3 H 2 0.687039 0.312961
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67402851974156
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476844 -0.476844
+ 2 H 2 0.762164 0.237836
+ 3 H 2 0.760992 0.239008
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700084
+ 2 H 0.350309
+ 3 H 0.349773
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16651858 Y= 1.90890249 Z= -1.02161496 Total= 2.17148204
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90574700 -0.46823327 -0.32334280 -0.24931133
+ Fermi Energy [eV] : -6.784106
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016297 -0.0000016297
+ Core density on regular grids: 7.9999992576 -0.0000007424
+ Total charge density on r-space grids: -0.0000023721
+ Total charge density g-space grids: -0.0000023721
+
+
+ Core Hamiltonian energy: 12.8211927847
+ Hartree energy: 17.9743628554
+ Exchange-correlation energy: -4.1272853800
+ Coulomb (electron-electron) energy: 17.5450709320
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022616 0.262699 -0.138610
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057786 0.679106 -0.356644
+ 1 1 gth_ppl 0.011036 -0.131047 0.068496
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010833 0.128890 -0.067295
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.121113 1.392353 -0.735034
+ 1 1 rho_elec 0.201664 -2.330641 1.232031
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000353 0.001361 0.002943
+
+ 2 2 overlap -0.058443 -0.218026 -0.082063
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166803 -0.583243 -0.246297
+ 2 2 gth_ppl 0.030821 0.110877 0.044544
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031631 -0.110667 -0.046666
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022109 -0.073858 -0.033787
+ 2 2 rho_elec 0.248331 0.875266 0.364494
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total 0.000166 0.000349 0.000225
+
+ 3 2 overlap 0.081058 -0.044672 0.220673
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.224588 -0.095863 0.602941
+ 3 2 gth_ppl -0.041857 0.020169 -0.113040
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042464 -0.018224 0.113961
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029281 -0.009862 0.077889
+ 3 2 rho_elec -0.335579 0.148374 -0.902387
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000044 -0.000077 0.000037
+
+ Sum of total 0.000475 0.001633 0.003206
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620240586132
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00016587 -0.00034938 -0.00022524
+ 3 2 H 0.00004423 0.00007736 -0.00003729
+ SUM OF ATOMIC FORCES -0.00012164 -0.00027202 -0.00026253 0.00039713
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016292 -0.0000016292
+ Core density on regular grids: 7.9999992570 -0.0000007430
+ Total charge density on r-space grids: -0.0000023721
+ Total charge density g-space grids: -0.0000023721
+
+
+ Core Hamiltonian energy: 12.8217016326
+ Hartree energy: 17.9739590863
+ Exchange-correlation energy: -4.1273904504
+ Coulomb (electron-electron) energy: 17.5456481473
+ Maximum deviation from MO S-orthonormality 0.5551E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00104687 -17.1646202320 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992570 -0.0000007430
+ Total charge density on r-space grids: -0.0000023723
+ Total charge density g-space grids: -0.0000023723
+
+
+ Core Hamiltonian energy: 12.8208377432
+ Hartree energy: 17.9742884292
+ Exchange-correlation energy: -4.1273270151
+ Coulomb (electron-electron) energy: 17.5453109231
+ Maximum deviation from MO S-orthonormality 0.2331E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00012654 -17.1650913433 -4.71E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016297 -0.0000016297
+ Core density on regular grids: 7.9999992570 -0.0000007430
+ Total charge density on r-space grids: -0.0000023726
+ Total charge density g-space grids: -0.0000023726
+
+
+ Core Hamiltonian energy: 12.8214275517
+ Hartree energy: 17.9742183121
+ Exchange-correlation energy: -4.1273342284
+ Coulomb (electron-electron) energy: 17.5453723574
+ Maximum deviation from MO S-orthonormality 0.2554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00008181 -17.1645788652 5.12E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016297 -0.0000016297
+ Core density on regular grids: 7.9999992570 -0.0000007430
+ Total charge density on r-space grids: -0.0000023726
+ Total charge density g-space grids: -0.0000023726
+
+
+ Core Hamiltonian energy: 12.8212003803
+ Hartree energy: 17.9742735311
+ Exchange-correlation energy: -4.1273233183
+ Coulomb (electron-electron) energy: 17.5453079686
+ Maximum deviation from MO S-orthonormality 0.8932E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00003329 -17.1647399075 -1.61E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992570 -0.0000007430
+ Total charge density on r-space grids: -0.0000023726
+ Total charge density g-space grids: -0.0000023726
+
+
+ Core Hamiltonian energy: 12.8213297327
+ Hartree energy: 17.9742706521
+ Exchange-correlation energy: -4.1273233583
+ Coulomb (electron-electron) energy: 17.5453073002
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00000288 -17.1646134741 1.26E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992570 -0.0000007430
+ Total charge density on r-space grids: -0.0000023726
+ Total charge density g-space grids: -0.0000023726
+
+ Overlap energy of the core charge distribution: 0.00000004530260
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82132973265565
+ Hartree energy: 17.97427065211214
+ Exchange-correlation energy: -4.12732335829226
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54530730017107
+
+ Total energy: -17.16461347413670
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_10.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626164 -0.626164
+ 2 H 2 0.686782 0.313218
+ 3 H 2 0.687054 0.312946
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67418017309735
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476821 -0.476821
+ 2 H 2 0.762201 0.237799
+ 3 H 2 0.760978 0.239022
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700071
+ 2 H 0.350312
+ 3 H 0.349757
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16635903 Y= 1.90889013 Z= -1.02188838 Total= 2.17158760
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90577030 -0.46823129 -0.32336037 -0.24931587
+ Fermi Energy [eV] : -6.784230
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992570 -0.0000007430
+ Total charge density on r-space grids: -0.0000023726
+ Total charge density g-space grids: -0.0000023726
+
+
+ Core Hamiltonian energy: 12.8213247793
+ Hartree energy: 17.9742685254
+ Exchange-correlation energy: -4.1273231540
+ Coulomb (electron-electron) energy: 17.5453037388
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022582 0.262753 -0.138635
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057677 0.679317 -0.356673
+ 1 1 gth_ppl 0.011011 -0.131096 0.068493
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010807 0.128933 -0.067287
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.120940 1.392420 -0.735109
+ 1 1 rho_elec 0.201379 -2.330897 1.232212
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000383 0.001430 0.003001
+
+ 2 2 overlap -0.058435 -0.218071 -0.082050
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166793 -0.583426 -0.246287
+ 2 2 gth_ppl 0.030823 0.110923 0.044547
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031633 -0.110708 -0.046672
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022148 -0.073978 -0.033849
+ 2 2 rho_elec 0.248314 0.875523 0.364477
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total 0.000129 0.000261 0.000167
+
+ 3 2 overlap 0.081017 -0.044682 0.220684
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.224470 -0.095890 0.602961
+ 3 2 gth_ppl -0.041834 0.020174 -0.113040
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042440 -0.018225 0.113958
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029278 -0.009846 0.077880
+ 3 2 rho_elec -0.335402 0.148411 -0.902416
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000032 -0.000058 0.000027
+
+ Sum of total 0.000481 0.001633 0.003195
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620349906528
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00012898 -0.00026139 -0.00016666
+ 3 2 H 0.00003160 0.00005818 -0.00002749
+ SUM OF ATOMIC FORCES -0.00009737 -0.00020321 -0.00019415 0.00029744
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016298 -0.0000016298
+ Core density on regular grids: 7.9999992567 -0.0000007433
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8212629777
+ Hartree energy: 17.9743261310
+ Exchange-correlation energy: -4.1273189862
+ Coulomb (electron-electron) energy: 17.5453027369
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00036815 -17.1646203780 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016297 -0.0000016297
+ Core density on regular grids: 7.9999992567 -0.0000007433
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8215455058
+ Hartree energy: 17.9742186429
+ Exchange-correlation energy: -4.1273398709
+ Coulomb (electron-electron) energy: 17.5454130505
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00004074 -17.1644662228 1.54E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992567 -0.0000007433
+ Total charge density on r-space grids: -0.0000023729
+ Total charge density g-space grids: -0.0000023729
+
+
+ Core Hamiltonian energy: 12.8213561350
+ Hartree energy: 17.9742429443
+ Exchange-correlation energy: -4.1273374836
+ Coulomb (electron-electron) energy: 17.5453921222
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00002650 -17.1646289049 -1.63E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992567 -0.0000007433
+ Total charge density on r-space grids: -0.0000023729
+ Total charge density g-space grids: -0.0000023729
+
+
+ Core Hamiltonian energy: 12.8214356398
+ Hartree energy: 17.9742218120
+ Exchange-correlation energy: -4.1273416315
+ Coulomb (electron-electron) energy: 17.5454165292
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00001168 -17.1645746803 5.42E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992567 -0.0000007433
+ Total charge density on r-space grids: -0.0000023729
+ Total charge density g-space grids: -0.0000023729
+
+
+ Core Hamiltonian energy: 12.8213865534
+ Hartree energy: 17.9742227903
+ Exchange-correlation energy: -4.1273416262
+ Coulomb (electron-electron) energy: 17.5454168168
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00000089 -17.1646227830 -4.81E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992567 -0.0000007433
+ Total charge density on r-space grids: -0.0000023729
+ Total charge density g-space grids: -0.0000023729
+
+ Overlap energy of the core charge distribution: 0.00000004533974
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82138655342980
+ Hartree energy: 17.97422279033758
+ Exchange-correlation energy: -4.12734162622361
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54541681676019
+
+ Total energy: -17.16462278303133
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_10.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626154 -0.626154
+ 2 H 2 0.686786 0.313214
+ 3 H 2 0.687061 0.312939
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67425302832944
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476810 -0.476810
+ 2 H 2 0.762219 0.237781
+ 3 H 2 0.760971 0.239029
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700064
+ 2 H 0.350314
+ 3 H 0.349748
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16627544 Y= 1.90888852 Z= -1.02201748 Total= 2.17164054
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90578337 -0.46823175 -0.32337052 -0.24931952
+ Fermi Energy [eV] : -6.784329
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992567 -0.0000007433
+ Total charge density on r-space grids: -0.0000023729
+ Total charge density g-space grids: -0.0000023729
+
+
+ Core Hamiltonian energy: 12.8213882560
+ Hartree energy: 17.9742235414
+ Exchange-correlation energy: -4.1273416896
+ Coulomb (electron-electron) energy: 17.5454180496
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022565 0.262780 -0.138648
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057623 0.679422 -0.356689
+ 1 1 gth_ppl 0.010998 -0.131121 0.068492
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010794 0.128955 -0.067283
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.120852 1.392454 -0.735144
+ 1 1 rho_elec 0.201235 -2.331026 1.232300
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000398 0.001464 0.003029
+
+ 2 2 overlap -0.058431 -0.218094 -0.082043
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166788 -0.583518 -0.246282
+ 2 2 gth_ppl 0.030824 0.110946 0.044549
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031634 -0.110729 -0.046675
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022167 -0.074039 -0.033879
+ 2 2 rho_elec 0.248306 0.875652 0.364468
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total 0.000111 0.000217 0.000137
+
+ 3 2 overlap 0.080996 -0.044686 0.220691
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.224412 -0.095904 0.602971
+ 3 2 gth_ppl -0.041822 0.020176 -0.113041
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042428 -0.018226 0.113957
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029277 -0.009837 0.077875
+ 3 2 rho_elec -0.335315 0.148429 -0.902431
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000025 -0.000049 0.000023
+
+ Sum of total 0.000484 0.001633 0.003189
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620392715186
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00011051 -0.00021730 -0.00013731
+ 3 2 H 0.00002509 0.00004872 -0.00002324
+ SUM OF ATOMIC FORCES -0.00008542 -0.00016858 -0.00016054 0.00024797
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8214428999
+ Hartree energy: 17.9741824954
+ Exchange-correlation energy: -4.1273553051
+ Coulomb (electron-electron) energy: 17.5454967357
+ Maximum deviation from MO S-orthonormality 0.3331E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00007951 -17.1646204104 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8213971763
+ Hartree energy: 17.9741997055
+ Exchange-correlation energy: -4.1273518233
+ Coulomb (electron-electron) energy: 17.5454788862
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00000609 -17.1646454420 -2.50E-05
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+ Overlap energy of the core charge distribution: 0.00000004535834
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82139717626357
+ Hartree energy: 17.97419970554164
+ Exchange-correlation energy: -4.12735182326028
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54547888618420
+
+ Total energy: -17.16464544201157
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_10.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626150 -0.626150
+ 2 H 2 0.686787 0.313213
+ 3 H 2 0.687063 0.312937
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67429565005244
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476806 -0.476806
+ 2 H 2 0.762228 0.237772
+ 3 H 2 0.760966 0.239034
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700063
+ 2 H 0.350315
+ 3 H 0.349746
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16623872 Y= 1.90888777 Z= -1.02209393 Total= 2.17167305
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90578885 -0.46823080 -0.32337500 -0.24932068
+ Fermi Energy [eV] : -6.784361
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992566 -0.0000007434
+ Total charge density on r-space grids: -0.0000023730
+ Total charge density g-space grids: -0.0000023730
+
+
+ Core Hamiltonian energy: 12.8214250878
+ Hartree energy: 17.9741967554
+ Exchange-correlation energy: -4.1273517538
+ Coulomb (electron-electron) energy: 17.5454801160
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022557 0.262793 -0.138654
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057596 0.679474 -0.356696
+ 1 1 gth_ppl 0.010992 -0.131133 0.068491
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010787 0.128965 -0.067281
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.120811 1.392476 -0.735162
+ 1 1 rho_elec 0.201166 -2.331094 1.232345
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000406 0.001481 0.003044
+
+ 2 2 overlap -0.058429 -0.218105 -0.082040
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166786 -0.583563 -0.246280
+ 2 2 gth_ppl 0.030825 0.110957 0.044550
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031635 -0.110739 -0.046676
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022176 -0.074069 -0.033895
+ 2 2 rho_elec 0.248302 0.875715 0.364463
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total 0.000101 0.000195 0.000123
+
+ 3 2 overlap 0.080986 -0.044689 0.220694
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.224382 -0.095911 0.602975
+ 3 2 gth_ppl -0.041816 0.020177 -0.113041
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042422 -0.018226 0.113957
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029276 -0.009833 0.077873
+ 3 2 rho_elec -0.335270 0.148438 -0.902437
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000022 -0.000044 0.000020
+
+ Sum of total 0.000485 0.001633 0.003187
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620411153415
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00010125 -0.00019540 -0.00012264
+ 3 2 H 0.00002190 0.00004380 -0.00002045
+ SUM OF ATOMIC FORCES -0.00007936 -0.00015159 -0.00014309 0.00022305
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8214551996
+ Hartree energy: 17.9741734885
+ Exchange-correlation energy: -4.1273586072
+ Coulomb (electron-electron) energy: 17.5455220025
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00003528 -17.1646204196 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8214000551
+ Hartree energy: 17.9741949210
+ Exchange-correlation energy: -4.1273547429
+ Coulomb (electron-electron) energy: 17.5454995687
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00001346 -17.1646502673 -2.98E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8214476827
+ Hartree energy: 17.9741875093
+ Exchange-correlation energy: -4.1273560223
+ Coulomb (electron-electron) energy: 17.5455063410
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.6 0.00000442 -17.1646113309 3.89E-05
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+ Overlap energy of the core charge distribution: 0.00000004536764
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82144768271486
+ Hartree energy: 17.97418750926681
+ Exchange-correlation energy: -4.12735602233785
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54550634098871
+
+ Total energy: -17.16461133090337
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_10.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626145 -0.626145
+ 2 H 2 0.686789 0.313211
+ 3 H 2 0.687066 0.312934
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67430651348289
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476802 -0.476802
+ 2 H 2 0.762233 0.237767
+ 3 H 2 0.760966 0.239034
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700059
+ 2 H 0.350315
+ 3 H 0.349742
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16621569 Y= 1.90888294 Z= -1.02211977 Total= 2.17167920
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90579223 -0.46823118 -0.32337729 -0.24932136
+ Fermi Energy [eV] : -6.784379
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8214348916
+ Hartree energy: 17.9741905625
+ Exchange-correlation energy: -4.1273553732
+ Coulomb (electron-electron) energy: 17.5455025446
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022553 0.262801 -0.138657
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057583 0.679501 -0.356700
+ 1 1 gth_ppl 0.010988 -0.131140 0.068491
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010784 0.128971 -0.067280
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.120788 1.392479 -0.735173
+ 1 1 rho_elec 0.201129 -2.331122 1.232369
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000410 0.001490 0.003050
+
+ 2 2 overlap -0.058428 -0.218111 -0.082038
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166785 -0.583587 -0.246279
+ 2 2 gth_ppl 0.030825 0.110963 0.044550
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031635 -0.110745 -0.046677
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022181 -0.074084 -0.033903
+ 2 2 rho_elec 0.248300 0.875749 0.364461
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total 0.000097 0.000184 0.000115
+
+ 3 2 overlap 0.080981 -0.044690 0.220695
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.224368 -0.095914 0.602978
+ 3 2 gth_ppl -0.041814 0.020177 -0.113041
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042419 -0.018226 0.113957
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029276 -0.009831 0.077872
+ 3 2 rho_elec -0.335249 0.148442 -0.902442
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000020 -0.000042 0.000020
+
+ Sum of total 0.000486 0.001633 0.003185
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620419635455
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00009667 -0.00018421 -0.00011532
+ 3 2 H 0.00002037 0.00004153 -0.00001957
+ SUM OF ATOMIC FORCES -0.00007630 -0.00014267 -0.00013488 0.00021064
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8214238824
+ Hartree energy: 17.9742008142
+ Exchange-correlation energy: -4.1273546198
+ Coulomb (electron-electron) energy: 17.5454979733
+ Maximum deviation from MO S-orthonormality 0.2295E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00003086 -17.1646204236 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8214900909
+ Hartree energy: 17.9741751664
+ Exchange-correlation energy: -4.1273593062
+ Coulomb (electron-electron) energy: 17.5455252628
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00001371 -17.1645845494 3.59E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8214325737
+ Hartree energy: 17.9741834841
+ Exchange-correlation energy: -4.1273579417
+ Coulomb (electron-electron) energy: 17.5455181985
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00000311 -17.1646323844 -4.78E-05
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+ Overlap energy of the core charge distribution: 0.00000004537229
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82143257373502
+ Hartree energy: 17.97418348410880
+ Exchange-correlation energy: -4.12735794172611
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54551819852735
+
+ Total energy: -17.16463238442483
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_10.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626145 -0.626145
+ 2 H 2 0.686788 0.313212
+ 3 H 2 0.687067 0.312933
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67431954421751
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476801 -0.476801
+ 2 H 2 0.762235 0.237765
+ 3 H 2 0.760965 0.239035
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700058
+ 2 H 0.350316
+ 3 H 0.349740
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16620425 Y= 1.90888469 Z= -1.02213459 Total= 2.17168684
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90579415 -0.46823144 -0.32337870 -0.24932205
+ Fermi Energy [eV] : -6.784398
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8214461624
+ Hartree energy: 17.9741821856
+ Exchange-correlation energy: -4.1273582711
+ Coulomb (electron-electron) energy: 17.5455202005
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022551 0.262804 -0.138659
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057576 0.679514 -0.356702
+ 1 1 gth_ppl 0.010987 -0.131143 0.068491
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010782 0.128973 -0.067279
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.120776 1.392483 -0.735176
+ 1 1 rho_elec 0.201110 -2.331138 1.232379
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000412 0.001494 0.003054
+
+ 2 2 overlap -0.058427 -0.218114 -0.082037
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166784 -0.583598 -0.246278
+ 2 2 gth_ppl 0.030825 0.110965 0.044551
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031635 -0.110747 -0.046677
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022183 -0.074092 -0.033906
+ 2 2 rho_elec 0.248299 0.875765 0.364460
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total 0.000094 0.000179 0.000112
+
+ 3 2 overlap 0.080978 -0.044690 0.220696
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.224360 -0.095916 0.602980
+ 3 2 gth_ppl -0.041812 0.020177 -0.113041
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042417 -0.018226 0.113956
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029275 -0.009830 0.077871
+ 3 2 rho_elec -0.335238 0.148445 -0.902444
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000020 -0.000040 0.000019
+
+ Sum of total 0.000487 0.001633 0.003185
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620423690280
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00009434 -0.00017871 -0.00011162
+ 3 2 H 0.00001951 0.00004036 -0.00001918
+ SUM OF ATOMIC FORCES -0.00007483 -0.00013834 -0.00013081 0.00020457
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 7 ***
+ *******************************************************************************
+
+ -------- Informations at step = 10 ------------
+ Optimization Method = CG
+ Total Energy = -17.1646204237
+ Real energy change = 0.0000000310
+ Decrease in energy = NO
+ Used time = 50.690
+
+ Convergence check :
+ Max. step size = 0.0010438900
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0005033489
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = YES
+ Max. gradient = 0.0001794506
+ Conv. limit for gradients = 0.0010000000
+ Conv. in gradients = YES
+ RMS gradient = 0.0000865285
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. in RMS gradients = YES
+ ---------------------------------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8214673393
+ Hartree energy: 17.9741646046
+ Exchange-correlation energy: -4.1273618670
+ Coulomb (electron-electron) energy: 17.5455411808
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00001691 -17.1646204237 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8214038520
+ Hartree energy: 17.9741890543
+ Exchange-correlation energy: -4.1273573144
+ Coulomb (electron-electron) energy: 17.5455151576
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00001101 -17.1646549086 -3.45E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8214562422
+ Hartree energy: 17.9741831830
+ Exchange-correlation energy: -4.1273581550
+ Coulomb (electron-electron) energy: 17.5455197199
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00000233 -17.1646092303 4.57E-05
+
+ *** SCF run converged in 3 steps ***
+
+
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+ Overlap energy of the core charge distribution: 0.00000004537229
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82145624221130
+ Hartree energy: 17.97418318302654
+ Exchange-correlation energy: -4.12735815501678
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54551971991866
+
+ Total energy: -17.16460923032148
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_10.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626145 -0.626145
+ 2 H 2 0.686789 0.313211
+ 3 H 2 0.687067 0.312933
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67431877410041
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476801 -0.476801
+ 2 H 2 0.762235 0.237765
+ 3 H 2 0.760965 0.239035
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700058
+ 2 H 0.350316
+ 3 H 0.349740
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16620474 Y= 1.90888415 Z= -1.02213532 Total= 2.17168674
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90579393 -0.46823125 -0.32337856 -0.24932186
+ Fermi Energy [eV] : -6.784393
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8214454944
+ Hartree energy: 17.9741827286
+ Exchange-correlation energy: -4.1273581462
+ Coulomb (electron-electron) energy: 17.5455194733
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022551 0.262804 -0.138659
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057576 0.679514 -0.356702
+ 1 1 gth_ppl 0.010987 -0.131143 0.068491
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010782 0.128973 -0.067279
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.120776 1.392484 -0.735176
+ 1 1 rho_elec 0.201110 -2.331138 1.232379
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000412 0.001494 0.003054
+
+ 2 2 overlap -0.058427 -0.218114 -0.082037
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166784 -0.583598 -0.246278
+ 2 2 gth_ppl 0.030825 0.110965 0.044551
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031635 -0.110747 -0.046677
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022183 -0.074092 -0.033906
+ 2 2 rho_elec 0.248299 0.875765 0.364460
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total 0.000094 0.000179 0.000112
+
+ 3 2 overlap 0.080978 -0.044690 0.220696
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.224360 -0.095916 0.602980
+ 3 2 gth_ppl -0.041812 0.020177 -0.113041
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042417 -0.018226 0.113956
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029275 -0.009830 0.077871
+ 3 2 rho_elec -0.335238 0.148445 -0.902444
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000020 -0.000040 0.000019
+
+ Sum of total 0.000487 0.001633 0.003185
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620423690330
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00009436 -0.00017874 -0.00011164
+ 3 2 H 0.00001954 0.00004035 -0.00001910
+ SUM OF ATOMIC FORCES -0.00007482 -0.00013839 -0.00013074 0.00020456
+
+
+ *************************************************************************
+ *** 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 ***
+
+ --------------------------
+ OPTIMIZATION STEP: 11
+ --------------------------
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8214318800
+ Hartree energy: 17.9741939661
+ Exchange-correlation energy: -4.1273557692
+ Coulomb (electron-electron) energy: 17.5455060258
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00001091 -17.1646204237 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8214681590
+ Hartree energy: 17.9741800584
+ Exchange-correlation energy: -4.1273583975
+ Coulomb (electron-electron) energy: 17.5455208296
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00000606 -17.1646006807 1.97E-05
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992565 -0.0000007435
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+ Overlap energy of the core charge distribution: 0.00000004537229
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82146815897334
+ Hartree energy: 17.97418005836584
+ Exchange-correlation energy: -4.12735839745942
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54552082958247
+
+ Total energy: -17.16460068066278
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_11.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626143 -0.626143
+ 2 H 2 0.686789 0.313211
+ 3 H 2 0.687068 0.312932
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67431156022991
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476800 -0.476800
+ 2 H 2 0.762235 0.237765
+ 3 H 2 0.760965 0.239035
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700057
+ 2 H 0.350315
+ 3 H 0.349740
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16620402 Y= 1.90888131 Z= -1.02213292 Total= 2.17168307
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90579382 -0.46823121 -0.32337838 -0.24932168
+ Fermi Energy [eV] : -6.784388
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164600680662783
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992545 -0.0000007455
+ Total charge density on r-space grids: -0.0000023752
+ Total charge density g-space grids: -0.0000023752
+
+
+ Core Hamiltonian energy: 12.8217007984
+ Hartree energy: 17.9740654189
+ Exchange-correlation energy: -4.1274959490
+ Coulomb (electron-electron) energy: 17.5464626977
+ Maximum deviation from MO S-orthonormality 0.3331E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00092481 -17.1646202317 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992545 -0.0000007455
+ Total charge density on r-space grids: -0.0000023750
+ Total charge density g-space grids: -0.0000023750
+
+
+ Core Hamiltonian energy: 12.8232193853
+ Hartree energy: 17.9734856417
+ Exchange-correlation energy: -4.1276073086
+ Coulomb (electron-electron) energy: 17.5470712879
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00022723 -17.1637927816 8.27E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016290 -0.0000016290
+ Core density on regular grids: 7.9999992545 -0.0000007455
+ Total charge density on r-space grids: -0.0000023745
+ Total charge density g-space grids: -0.0000023745
+
+
+ Core Hamiltonian energy: 12.8221165355
+ Hartree energy: 17.9735854740
+ Exchange-correlation energy: -4.1275984610
+ Coulomb (electron-electron) energy: 17.5470002276
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00011314 -17.1647869515 -9.94E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016290 -0.0000016290
+ Core density on regular grids: 7.9999992545 -0.0000007455
+ Total charge density on r-space grids: -0.0000023745
+ Total charge density g-space grids: -0.0000023745
+
+
+ Core Hamiltonian energy: 12.8224115849
+ Hartree energy: 17.9735480264
+ Exchange-correlation energy: -4.1276071669
+ Coulomb (electron-electron) energy: 17.5470530194
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00003418 -17.1645380556 2.49E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016290 -0.0000016290
+ Core density on regular grids: 7.9999992545 -0.0000007455
+ Total charge density on r-space grids: -0.0000023745
+ Total charge density g-space grids: -0.0000023745
+
+
+ Core Hamiltonian energy: 12.8223134207
+ Hartree energy: 17.9735523811
+ Exchange-correlation energy: -4.1276072319
+ Coulomb (electron-electron) energy: 17.5470549738
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00000384 -17.1646319301 -9.39E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016290 -0.0000016290
+ Core density on regular grids: 7.9999992545 -0.0000007455
+ Total charge density on r-space grids: -0.0000023745
+ Total charge density g-space grids: -0.0000023745
+
+ Overlap energy of the core charge distribution: 0.00000004586647
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82231342074017
+ Hartree energy: 17.97355238112557
+ Exchange-correlation energy: -4.12760723193534
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54705497377120
+
+ Total energy: -17.16463193011796
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_11.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626098 -0.626098
+ 2 H 2 0.686791 0.313209
+ 3 H 2 0.687112 0.312888
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67538137557992
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476639 -0.476639
+ 2 H 2 0.762461 0.237539
+ 3 H 2 0.760900 0.239100
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700135
+ 2 H 0.350415
+ 3 H 0.349718
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16642575 Y= 1.90865093 Z= -1.02255065 Total= 2.17169421
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90592132 -0.46830126 -0.32342130 -0.24935036
+ Fermi Energy [eV] : -6.785168
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164631930117956
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016278 -0.0000016278
+ Core density on regular grids: 7.9999992499 -0.0000007501
+ Total charge density on r-space grids: -0.0000023779
+ Total charge density g-space grids: -0.0000023779
+
+
+ Core Hamiltonian energy: 12.8239873447
+ Hartree energy: 17.9723405414
+ Exchange-correlation energy: -4.1280559023
+ Coulomb (electron-electron) energy: 17.5497976122
+ Maximum deviation from MO S-orthonormality 0.2600E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00035204 -17.1646185155 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016279 -0.0000016279
+ Core density on regular grids: 7.9999992499 -0.0000007501
+ Total charge density on r-space grids: -0.0000023780
+ Total charge density g-space grids: -0.0000023780
+
+
+ Core Hamiltonian energy: 12.8233927474
+ Hartree energy: 17.9725674573
+ Exchange-correlation energy: -4.1280122460
+ Coulomb (electron-electron) energy: 17.5495585655
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00008938 -17.1649425405 -3.24E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016281 -0.0000016281
+ Core density on regular grids: 7.9999992499 -0.0000007501
+ Total charge density on r-space grids: -0.0000023782
+ Total charge density g-space grids: -0.0000023782
+
+
+ Core Hamiltonian energy: 12.8238267835
+ Hartree energy: 17.9725281196
+ Exchange-correlation energy: -4.1280156823
+ Coulomb (electron-electron) energy: 17.5495857963
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00004240 -17.1645512785 3.91E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016281 -0.0000016281
+ Core density on regular grids: 7.9999992499 -0.0000007501
+ Total charge density on r-space grids: -0.0000023782
+ Total charge density g-space grids: -0.0000023782
+
+
+ Core Hamiltonian energy: 12.8237131982
+ Hartree energy: 17.9725415621
+ Exchange-correlation energy: -4.1280124840
+ Coulomb (electron-electron) energy: 17.5495663208
+ Maximum deviation from MO S-orthonormality 0.2887E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00001252 -17.1646482229 -9.69E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016281 -0.0000016281
+ Core density on regular grids: 7.9999992499 -0.0000007501
+ Total charge density on r-space grids: -0.0000023782
+ Total charge density g-space grids: -0.0000023782
+
+
+ Core Hamiltonian energy: 12.8237489484
+ Hartree energy: 17.9725399167
+ Exchange-correlation energy: -4.1280124482
+ Coulomb (electron-electron) energy: 17.5495655075
+ Maximum deviation from MO S-orthonormality 0.3331E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00000143 -17.1646140823 3.41E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016281 -0.0000016281
+ Core density on regular grids: 7.9999992499 -0.0000007501
+ Total charge density on r-space grids: -0.0000023782
+ Total charge density g-space grids: -0.0000023782
+
+ Overlap energy of the core charge distribution: 0.00000004669072
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82374894843944
+ Hartree energy: 17.97253991668769
+ Exchange-correlation energy: -4.12801244816915
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54956550754499
+
+ Total energy: -17.16461408226613
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_11.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626021 -0.626021
+ 2 H 2 0.686794 0.313206
+ 3 H 2 0.687184 0.312816
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.724 0.276
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67711398448732
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476377 -0.476377
+ 2 H 2 0.762829 0.237171
+ 3 H 2 0.760794 0.239206
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700259
+ 2 H 0.350575
+ 3 H 0.349682
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16678795 Y= 1.90826425 Z= -1.02323106 Total= 2.17170267
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90612511 -0.46841156 -0.32348759 -0.24939367
+ Fermi Energy [eV] : -6.786347
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164614082266134
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016268 -0.0000016268
+ Core density on regular grids: 7.9999992545 -0.0000007455
+ Total charge density on r-space grids: -0.0000023724
+ Total charge density g-space grids: -0.0000023724
+
+
+ Core Hamiltonian energy: 12.8244160123
+ Hartree energy: 17.9718392102
+ Exchange-correlation energy: -4.1279839544
+ Coulomb (electron-electron) energy: 17.5490766448
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00319148 -17.1646192320 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016276 -0.0000016276
+ Core density on regular grids: 7.9999992545 -0.0000007455
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8193300963
+ Hartree energy: 17.9737800651
+ Exchange-correlation energy: -4.1276110294
+ Coulomb (electron-electron) energy: 17.5470410868
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8577E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00075778 -17.1673913680 -2.77E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016290 -0.0000016290
+ Core density on regular grids: 7.9999992545 -0.0000007455
+ Total charge density on r-space grids: -0.0000023746
+ Total charge density g-space grids: -0.0000023746
+
+
+ Core Hamiltonian energy: 12.8230068021
+ Hartree energy: 17.9734450036
+ Exchange-correlation energy: -4.1276407065
+ Coulomb (electron-electron) energy: 17.5472817290
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00038755 -17.1640794008 3.31E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016290 -0.0000016290
+ Core density on regular grids: 7.9999992545 -0.0000007455
+ Total charge density on r-space grids: -0.0000023746
+ Total charge density g-space grids: -0.0000023746
+
+
+ Core Hamiltonian energy: 12.8220031902
+ Hartree energy: 17.9735803010
+ Exchange-correlation energy: -4.1276098040
+ Coulomb (electron-electron) energy: 17.5470947134
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00011983 -17.1649168128 -8.37E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016290 -0.0000016290
+ Core density on regular grids: 7.9999992545 -0.0000007455
+ Total charge density on r-space grids: -0.0000023745
+ Total charge density g-space grids: -0.0000023745
+
+
+ Core Hamiltonian energy: 12.8223538800
+ Hartree energy: 17.9735653558
+ Exchange-correlation energy: -4.1276096024
+ Coulomb (electron-electron) energy: 17.5470883028
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00001319 -17.1645808666 3.36E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016290 -0.0000016290
+ Core density on regular grids: 7.9999992545 -0.0000007455
+ Total charge density on r-space grids: -0.0000023745
+ Total charge density g-space grids: -0.0000023745
+
+
+ Core Hamiltonian energy: 12.8223309108
+ Hartree energy: 17.9735587032
+ Exchange-correlation energy: -4.1276086271
+ Coulomb (electron-electron) energy: 17.5470773813
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00000468 -17.1646095132 -2.86E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000016290 -0.0000016290
+ Core density on regular grids: 7.9999992545 -0.0000007455
+ Total charge density on r-space grids: -0.0000023745
+ Total charge density g-space grids: -0.0000023745
+
+ Overlap energy of the core charge distribution: 0.00000004586647
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82233091079332
+ Hartree energy: 17.97355870318691
+ Exchange-correlation energy: -4.12760862714856
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54707738129601
+
+ Total energy: -17.16460951321670
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_11.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626096 -0.626096
+ 2 H 2 0.686791 0.313209
+ 3 H 2 0.687112 0.312888
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67538531914845
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476639 -0.476639
+ 2 H 2 0.762462 0.237538
+ 3 H 2 0.760899 0.239101
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700133
+ 2 H 0.350413
+ 3 H 0.349718
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16642908 Y= 1.90863986 Z= -1.02255574 Total= 2.17168714
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90591865 -0.46829854 -0.32341843 -0.24934762
+ Fermi Energy [eV] : -6.785094
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016290 -0.0000016290
+ Core density on regular grids: 7.9999992545 -0.0000007455
+ Total charge density on r-space grids: -0.0000023745
+ Total charge density g-space grids: -0.0000023745
+
+
+ Core Hamiltonian energy: 12.8223235742
+ Hartree energy: 17.9735544050
+ Exchange-correlation energy: -4.1276078035
+ Coulomb (electron-electron) energy: 17.5470627852
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022515 0.263059 -0.138634
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057351 0.680531 -0.356406
+ 1 1 gth_ppl 0.010920 -0.131409 0.068395
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010712 0.129246 -0.067179
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.120638 1.392963 -0.734905
+ 1 1 rho_elec 0.200878 -2.332413 1.232067
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000581 0.001977 0.003338
+
+ 2 2 overlap -0.058449 -0.218335 -0.082076
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166944 -0.584531 -0.246537
+ 2 2 gth_ppl 0.030877 0.111217 0.044632
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031694 -0.111007 -0.046774
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022401 -0.074830 -0.034232
+ 2 2 rho_elec 0.248524 0.877107 0.364828
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total -0.000088 -0.000380 -0.000159
+
+ 3 2 overlap 0.080965 -0.044723 0.220709
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.224295 -0.096000 0.602943
+ 3 2 gth_ppl -0.041797 0.020192 -0.113026
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042407 -0.018238 0.113953
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029259 -0.009783 0.077818
+ 3 2 rho_elec -0.335153 0.148568 -0.902419
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000025 0.000015 -0.000021
+
+ Sum of total 0.000469 0.001612 0.003158
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620324279014
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H 0.00008755 0.00038028 0.00015925
+ 3 2 H 0.00002484 -0.00001508 0.00002129
+ SUM OF ATOMIC FORCES 0.00011239 0.00036520 0.00018054 0.00042261
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016322 -0.0000016322
+ Core density on regular grids: 7.9999992550 -0.0000007450
+ Total charge density on r-space grids: -0.0000023772
+ Total charge density g-space grids: -0.0000023772
+
+
+ Core Hamiltonian energy: 12.8191041991
+ Hartree energy: 17.9761500834
+ Exchange-correlation energy: -4.1269823257
+ Coulomb (electron-electron) energy: 17.5436089464
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1570E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00422657 -17.1646185435 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016312 -0.0000016312
+ Core density on regular grids: 7.9999992550 -0.0000007450
+ Total charge density on r-space grids: -0.0000023762
+ Total charge density g-space grids: -0.0000023762
+
+
+ Core Hamiltonian energy: 12.8258693672
+ Hartree energy: 17.9735672212
+ Exchange-correlation energy: -4.1274788016
+ Coulomb (electron-electron) energy: 17.5463191052
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.8584E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00100909 -17.1609327134 3.69E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992550 -0.0000007450
+ Total charge density on r-space grids: -0.0000023742
+ Total charge density g-space grids: -0.0000023742
+
+
+ Core Hamiltonian energy: 12.8209723590
+ Hartree energy: 17.9740140145
+ Exchange-correlation energy: -4.1274395863
+ Coulomb (electron-electron) energy: 17.5460006513
+ Maximum deviation from MO S-orthonormality 0.2554E-14
+ Minimum/Maximum MO magnitude 0.8579E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00051174 -17.1653437131 -4.41E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992550 -0.0000007450
+ Total charge density on r-space grids: -0.0000023742
+ Total charge density g-space grids: -0.0000023742
+
+
+ Core Hamiltonian energy: 12.8223050064
+ Hartree energy: 17.9738358816
+ Exchange-correlation energy: -4.1274805073
+ Coulomb (electron-electron) energy: 17.5462481141
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00015800 -17.1642301197 1.11E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992550 -0.0000007450
+ Total charge density on r-space grids: -0.0000023743
+ Total charge density g-space grids: -0.0000023743
+
+
+ Core Hamiltonian energy: 12.8218420750
+ Hartree energy: 17.9738557124
+ Exchange-correlation energy: -4.1274807448
+ Coulomb (electron-electron) energy: 17.5462567028
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00001749 -17.1646734577 -4.43E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992550 -0.0000007450
+ Total charge density on r-space grids: -0.0000023743
+ Total charge density g-space grids: -0.0000023743
+
+
+ Core Hamiltonian energy: 12.8218724019
+ Hartree energy: 17.9738647267
+ Exchange-correlation energy: -4.1274819453
+ Coulomb (electron-electron) energy: 17.5462711487
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 6 Pulay/Diag. 0.50E+00 0.6 0.00000629 -17.1646353170 3.81E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992550 -0.0000007450
+ Total charge density on r-space grids: -0.0000023743
+ Total charge density g-space grids: -0.0000023743
+
+ Overlap energy of the core charge distribution: 0.00000004561795
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82187240192427
+ Hartree energy: 17.97386472673540
+ Exchange-correlation energy: -4.12748194532098
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54627114866646
+
+ Total energy: -17.16463531695820
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_11.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626123 -0.626123
+ 2 H 2 0.686788 0.313212
+ 3 H 2 0.687088 0.312912
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67484977137154
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476721 -0.476721
+ 2 H 2 0.762347 0.237653
+ 3 H 2 0.760932 0.239068
+ # Total charge 8.000000 -0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700099
+ 2 H 0.350368
+ 3 H 0.349729
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16631324 Y= 1.90877738 Z= -1.02234095 Total= 2.17169800
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90585947 -0.46826817 -0.32340204 -0.24933810
+ Fermi Energy [eV] : -6.784835
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992550 -0.0000007450
+ Total charge density on r-space grids: -0.0000023743
+ Total charge density g-space grids: -0.0000023743
+
+
+ Core Hamiltonian energy: 12.8218822983
+ Hartree energy: 17.9738705231
+ Exchange-correlation energy: -4.1274827914
+ Coulomb (electron-electron) energy: 17.5462904642
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022533 0.262932 -0.138647
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057464 0.680022 -0.356555
+ 1 1 gth_ppl 0.010953 -0.131276 0.068443
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010747 0.129110 -0.067229
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.120708 1.392725 -0.735042
+ 1 1 rho_elec 0.200995 -2.331777 1.232226
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000496 0.001736 0.003195
+
+ 2 2 overlap -0.058439 -0.218225 -0.082057
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166864 -0.584064 -0.246407
+ 2 2 gth_ppl 0.030851 0.111091 0.044591
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031665 -0.110878 -0.046726
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022292 -0.074460 -0.034069
+ 2 2 rho_elec 0.248412 0.876436 0.364644
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total 0.000003 -0.000101 -0.000024
+
+ 3 2 overlap 0.080972 -0.044707 0.220704
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.224328 -0.095958 0.602962
+ 3 2 gth_ppl -0.041805 0.020185 -0.113034
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042412 -0.018232 0.113955
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029267 -0.009806 0.077845
+ 3 2 rho_elec -0.335196 0.148505 -0.902433
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000022 -0.000013 -0.000000
+
+ Sum of total 0.000478 0.001622 0.003171
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620470222584
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00000336 0.00010068 0.00002389
+ 3 2 H 0.00002184 0.00001274 0.00000016
+ SUM OF ATOMIC FORCES 0.00001848 0.00011342 0.00002405 0.00011740
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016280 -0.0000016280
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023726
+ Total charge density g-space grids: -0.0000023726
+
+
+ Core Hamiltonian energy: 12.8230967497
+ Hartree energy: 17.9728636864
+ Exchange-correlation energy: -4.1276899692
+ Coulomb (electron-electron) energy: 17.5473743262
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1572E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00202918 -17.1646200334 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016285 -0.0000016285
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023731
+ Total charge density g-space grids: -0.0000023731
+
+
+ Core Hamiltonian energy: 12.8198655875
+ Hartree energy: 17.9740964256
+ Exchange-correlation energy: -4.1274527114
+ Coulomb (electron-electron) energy: 17.5460784459
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.8578E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.6 0.00048217 -17.1663811987 -1.76E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023740
+ Total charge density g-space grids: -0.0000023740
+
+
+ Core Hamiltonian energy: 12.8222068161
+ Hartree energy: 17.9738813386
+ Exchange-correlation energy: -4.1274715131
+ Coulomb (electron-electron) energy: 17.5462303361
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.6 0.00024088 -17.1642738587 2.11E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023740
+ Total charge density g-space grids: -0.0000023740
+
+
+ Core Hamiltonian energy: 12.8215697757
+ Hartree energy: 17.9739662083
+ Exchange-correlation energy: -4.1274519752
+ Coulomb (electron-electron) energy: 17.5461120662
+ Maximum deviation from MO S-orthonormality 0.9992E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.6 0.00007470 -17.1648064916 -5.33E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023740
+ Total charge density g-space grids: -0.0000023740
+
+
+ Core Hamiltonian energy: 12.8217903637
+ Hartree energy: 17.9739567877
+ Exchange-correlation energy: -4.1274518267
+ Coulomb (electron-electron) energy: 17.5461078729
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.6 0.00000826 -17.1645951758 2.11E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023740
+ Total charge density g-space grids: -0.0000023740
+
+ Overlap energy of the core charge distribution: 0.00000004555422
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82179036365435
+ Hartree energy: 17.97395678767446
+ Exchange-correlation energy: -4.12745182674554
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54610787290741
+
+ Total energy: -17.16459517577734
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_11.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626127 -0.626127
+ 2 H 2 0.686789 0.313211
+ 3 H 2 0.687084 0.312916
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67471991600816
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476741 -0.476741
+ 2 H 2 0.762319 0.237681
+ 3 H 2 0.760940 0.239060
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700086
+ 2 H 0.350351
+ 3 H 0.349733
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16629029 Y= 1.90879015 Z= -1.02229622 Total= 2.17168641
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90583884 -0.46825486 -0.32339205 -0.24933014
+ Fermi Energy [eV] : -6.784618
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023740
+ Total charge density g-space grids: -0.0000023740
+
+
+ Core Hamiltonian energy: 12.8217758786
+ Hartree energy: 17.9739456027
+ Exchange-correlation energy: -4.1274514575
+ Coulomb (electron-electron) energy: 17.5460959453
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022537 0.262898 -0.138649
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057492 0.679892 -0.356592
+ 1 1 gth_ppl 0.010962 -0.131242 0.068455
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010756 0.129074 -0.067242
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.120726 1.392661 -0.735078
+ 1 1 rho_elec 0.201024 -2.331612 1.232265
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000475 0.001673 0.003160
+
+ 2 2 overlap -0.058435 -0.218196 -0.082051
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166844 -0.583944 -0.246374
+ 2 2 gth_ppl 0.030845 0.111059 0.044581
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031657 -0.110844 -0.046713
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022264 -0.074365 -0.034027
+ 2 2 rho_elec 0.248383 0.876262 0.364597
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total 0.000027 -0.000028 0.000011
+
+ 3 2 overlap 0.080973 -0.044703 0.220700
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.224336 -0.095948 0.602966
+ 3 2 gth_ppl -0.041807 0.020183 -0.113036
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042413 -0.018231 0.113955
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029269 -0.009812 0.077851
+ 3 2 rho_elec -0.335206 0.148491 -0.902433
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000022 -0.000020 0.000004
+
+ Sum of total 0.000480 0.001625 0.003175
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620476604888
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00002701 0.00002807 -0.00001137
+ 3 2 H 0.00002170 0.00001969 -0.00000359
+ SUM OF ATOMIC FORCES -0.00000531 0.00004776 -0.00001496 0.00005033
+
+
+ *************************************************************************
+ *** 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 ***
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016297 -0.0000016297
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023743
+ Total charge density g-space grids: -0.0000023743
+
+
+ Core Hamiltonian energy: 12.8215072878
+ Hartree energy: 17.9741651452
+ Exchange-correlation energy: -4.1274023883
+ Coulomb (electron-electron) energy: 17.5458331732
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00043987 -17.1646204556 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016296 -0.0000016296
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023742
+ Total charge density g-space grids: -0.0000023742
+
+
+ Core Hamiltonian energy: 12.8221569141
+ Hartree energy: 17.9739178683
+ Exchange-correlation energy: -4.1274505132
+ Coulomb (electron-electron) energy: 17.5460959414
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.8581E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00009659 -17.1642662312 3.54E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023740
+ Total charge density g-space grids: -0.0000023740
+
+
+ Core Hamiltonian energy: 12.8216865004
+ Hartree energy: 17.9739641124
+ Exchange-correlation energy: -4.1274468055
+ Coulomb (electron-electron) energy: 17.5460656479
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 3 Pulay/Diag. 0.50E+00 0.5 0.00004548 -17.1646866931 -4.20E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023740
+ Total charge density g-space grids: -0.0000023740
+
+
+ Core Hamiltonian energy: 12.8218195040
+ Hartree energy: 17.9739444972
+ Exchange-correlation energy: -4.1274513066
+ Coulomb (electron-electron) energy: 17.5460927046
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 4 Pulay/Diag. 0.50E+00 0.5 0.00001528 -17.1645778057 1.09E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023740
+ Total charge density g-space grids: -0.0000023740
+
+
+ Core Hamiltonian energy: 12.8217693341
+ Hartree energy: 17.9739464442
+ Exchange-correlation energy: -4.1274513485
+ Coulomb (electron-electron) energy: 17.5460936542
+ Maximum deviation from MO S-orthonormality 0.9992E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 5 Pulay/Diag. 0.50E+00 0.5 0.00000160 -17.1646260706 -4.83E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023740
+ Total charge density g-space grids: -0.0000023740
+
+ Overlap energy of the core charge distribution: 0.00000004555605
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82176933408556
+ Hartree energy: 17.97394644419198
+ Exchange-correlation energy: -4.12745134851592
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54609365422449
+
+ Total energy: -17.16462607059717
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_11.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626127 -0.626127
+ 2 H 2 0.686789 0.313211
+ 3 H 2 0.687084 0.312916
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67471595517407
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476740 -0.476740
+ 2 H 2 0.762320 0.237680
+ 3 H 2 0.760940 0.239060
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700087
+ 2 H 0.350353
+ 3 H 0.349732
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16628711 Y= 1.90879767 Z= -1.02229015 Total= 2.17168992
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90584173 -0.46825759 -0.32339469 -0.24933265
+ Fermi Energy [eV] : -6.784686
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016294 -0.0000016294
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023740
+ Total charge density g-space grids: -0.0000023740
+
+
+ Core Hamiltonian energy: 12.8217723565
+ Hartree energy: 17.9739490463
+ Exchange-correlation energy: -4.1274513790
+ Coulomb (electron-electron) energy: 17.5460960868
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.022538 0.262900 -0.138650
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic -0.057492 0.679895 -0.356591
+ 1 1 gth_ppl 0.010962 -0.131243 0.068455
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl -0.010756 0.129075 -0.067242
+ 1 1 core_overlap -0.000000 0.000000 -0.000000
+ 1 1 rho_core -0.120724 1.392663 -0.735074
+ 1 1 rho_elec 0.201023 -2.331616 1.232262
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total 0.000475 0.001675 0.003160
+
+ 2 2 overlap -0.058436 -0.218197 -0.082052
+ 2 2 overlap_admm 0.000000 0.000000 0.000000
+ 2 2 kinetic -0.166844 -0.583947 -0.246375
+ 2 2 gth_ppl 0.030845 0.111060 0.044581
+ 2 2 gth_nlcc 0.000000 0.000000 0.000000
+ 2 2 gth_ppnl -0.031657 -0.110845 -0.046713
+ 2 2 core_overlap -0.000000 -0.000000 -0.000000
+ 2 2 rho_core -0.022265 -0.074368 -0.034028
+ 2 2 rho_elec 0.248383 0.876267 0.364598
+ 2 2 rho_lri_el 0.000000 0.000000 0.000000
+ 2 2 ch_pulay 0.000000 0.000000 0.000000
+ 2 2 dispersion 0.000000 0.000000 0.000000
+ 2 2 other 0.000000 0.000000 0.000000
+ 2 2 fock_4c 0.000000 0.000000 0.000000
+ 2 2 hfx_ri 0.000000 0.000000 0.000000
+ 2 2 ehrenfest 0.000000 0.000000 0.000000
+ 2 2 efield 0.000000 0.000000 0.000000
+ 2 2 eev 0.000000 0.000000 0.000000
+ 2 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 2 mp2_sep 0.000000 0.000000 0.000000
+ 2 2 total 0.000026 -0.000030 0.000010
+
+ 3 2 overlap 0.080973 -0.044703 0.220702
+ 3 2 overlap_admm 0.000000 0.000000 0.000000
+ 3 2 kinetic 0.224336 -0.095948 0.602966
+ 3 2 gth_ppl -0.041807 0.020183 -0.113036
+ 3 2 gth_nlcc 0.000000 0.000000 0.000000
+ 3 2 gth_ppnl 0.042413 -0.018231 0.113955
+ 3 2 core_overlap 0.000000 -0.000000 0.000000
+ 3 2 rho_core 0.029269 -0.009812 0.077852
+ 3 2 rho_elec -0.335207 0.148490 -0.902435
+ 3 2 rho_lri_el 0.000000 0.000000 0.000000
+ 3 2 ch_pulay 0.000000 0.000000 0.000000
+ 3 2 dispersion 0.000000 0.000000 0.000000
+ 3 2 other 0.000000 0.000000 0.000000
+ 3 2 fock_4c 0.000000 0.000000 0.000000
+ 3 2 hfx_ri 0.000000 0.000000 0.000000
+ 3 2 ehrenfest 0.000000 0.000000 0.000000
+ 3 2 efield 0.000000 0.000000 0.000000
+ 3 2 eev 0.000000 0.000000 0.000000
+ 3 2 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 2 mp2_sep 0.000000 0.000000 0.000000
+ 3 2 total -0.000021 -0.000020 0.000004
+
+ Sum of total 0.000480 0.001625 0.003174
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620476603673
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 O 0.00000000 0.00000000 0.00000000
+ 2 2 H -0.00002626 0.00003037 -0.00001023
+ 3 2 H 0.00002139 0.00001965 -0.00000433
+ SUM OF ATOMIC FORCES -0.00000487 0.00005002 -0.00001456 0.00005232
+
+
+ *************************************************************************
+ *** 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 ***
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
+ *******************************************************************************
+
+ -------- Informations at step = 11 ------------
+ Optimization Method = SD
+ Total Energy = -17.1646204766
+ Real energy change = -0.0000000529
+ Decrease in energy = YES
+ Used time = 36.023
+
+ Convergence check :
+ Max. step size = 0.0003393150
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = YES
+ RMS step size = 0.0001493298
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = YES
+ Max. gradient = 0.0001787448
+ Conv. limit for gradients = 0.0010000000
+ Conv. in gradients = YES
+ RMS gradient = 0.0000786642
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. in RMS gradients = YES
+ ---------------------------------------------------
+
+ *******************************************************************************
+ *** GEOMETRY OPTIMIZATION COMPLETED ***
+ *******************************************************************************
+
+ REQUESTED STRUCTURE DATA
+
+ Reevaluating energy at the minimum
+
+ REQUESTED STRUCTURE DATA
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 374
+ Maximum number of matrix elements: 374
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 6
+ Maximum number of blocks per CPU: 6
+ Average number of matrix elements per CPU: 384
+ Maximum number of matrix elements per CPU: 384
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023739
+ Total charge density g-space grids: -0.0000023739
+
+
+ Core Hamiltonian energy: 12.8217818791
+ Hartree energy: 17.9739419421
+ Exchange-correlation energy: -4.1274537971
+ Coulomb (electron-electron) energy: 17.5461081270
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 1 Pulay/Diag. 0.50E+00 0.3 0.00005615 -17.1646204762 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023739
+ Total charge density g-space grids: -0.0000023739
+
+
+ Core Hamiltonian energy: 12.8217560577
+ Hartree energy: 17.9739511612
+ Exchange-correlation energy: -4.1274514897
+ Coulomb (electron-electron) energy: 17.5460958683
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.8580E+00 0.1571E+01
+ 2 Pulay/Diag. 0.50E+00 0.5 0.00000563 -17.1646347711 -1.43E-05
+
+ *** SCF run converged in 2 steps ***
+
+
+ Electronic density on regular grids: -8.0000016293 -0.0000016293
+ Core density on regular grids: 7.9999992554 -0.0000007446
+ Total charge density on r-space grids: -0.0000023739
+ Total charge density g-space grids: -0.0000023739
+
+ Overlap energy of the core charge distribution: 0.00000004555422
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.82175605771009
+ Hartree energy: 17.97395116120773
+ Exchange-correlation energy: -4.12745148966159
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 17.54609586829395
+
+ Total energy: -17.16463477110439
+
+ The electron density is written in cube file format to the file:
+
+ H2O-ELECTRON_DENSITY-1_11.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.626128 -0.626128
+ 2 H 2 0.686790 0.313210
+ 3 H 2 0.687082 0.312918
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.554 -0.554
+ 2 H 2 1.000 0.723 0.277
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.67471617436879
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.476741 -0.476741
+ 2 H 2 0.762319 0.237681
+ 3 H 2 0.760940 0.239060
+ # Total charge 8.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 O -0.700086
+ 2 H 0.350350
+ 3 H 0.349734
+ Total -0.000002
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 8.00000000 Core= -8.00000000 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] [ 59.62601719 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 59.62601719 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 59.62601719 ] [k]
+ Dipole moment [Debye]
+ X= -0.16629194 Y= 1.90878976 Z= -1.02230030 Total= 2.17168811
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.90584021 -0.46825617 -0.32339364 -0.24933184
+ Fermi Energy [eV] : -6.784664
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164634771104389
+
+
+
+ *************************************************************************
+ *** 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 ***
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 10080 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 20301 0 0.0
+ flops 13 x 5 x 4 412360 0 0.0
+ flops 5 x 13 x 4 412360 0 0.0
+ flops 5 x 23 x 5 464600 0 0.0
+ flops 5 x 5 x 4 475800 0 0.0
+ flops 13 x 23 x 5 603980 0 0.0
+ flops 5 x 23 x 13 603980 0 0.0
+ flops 13 x 23 x 13 785174 0 0.0
+ flops 13 x 13 x 4 1072136 0 0.0
+ flops 5 x 4 x 5 1300800 0 0.0
+ flops 13 x 4 x 5 1691040 0 0.0
+ flops 5 x 4 x 13 1691040 0 0.0
+ flops 13 x 4 x 13 2198352 0 0.0
+ flops total 11711622 0 0.0
+ marketing flops 12694942
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 10798 cutoff [a.u.] 100.00
+ count for grid 2: 5948 cutoff [a.u.] 33.33
+ count for grid 3: 2082 cutoff [a.u.] 11.11
+ count for grid 4: 351 cutoff [a.u.] 3.70
+ total gridlevel count : 19179
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 5 0.000
+ MP_Bcast 703 0.017 4. 0.17
+ MP_Allreduce 16132 0.017 18. 17.92
+ MP_Sync 2061620 0.133
+ MP_Alltoall 41034 0.021 674. 1293.65
+ MP_Wait 60480 0.015
+ MP_ISend 20160 0.020 2105. 2153.58
+ MP_IRecv 20160 0.010 2105. 4354.50
+ MP_Memory 53572 0.023
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Kolafa, J.
+ JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
+ Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
+ http://dx.doi.org/10.1002/jcc.10385
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.030 0.030 550.641 550.641
+ cp_geo_opt 1 2.0 0.024 0.024 549.838 549.838
+ geoopt_cg 1 3.0 0.000 0.000 549.815 549.815
+ cp_cg_main 1 4.0 0.019 0.019 549.815 549.815
+ cp_eval_at 101 8.5 0.012 0.012 549.785 549.785
+ qs_energies_scf 101 10.1 0.024 0.024 532.606 532.606
+ cg_linmin 11 5.0 0.000 0.000 487.072 487.072
+ linmin_gold 11 6.0 0.000 0.000 487.072 487.072
+ qs_forces 63 9.3 0.014 0.014 363.470 363.470
+ scf_env_do_scf 101 11.1 0.006 0.006 335.290 335.290
+ scf_env_do_scf_inner_loop 630 12.2 0.061 0.061 335.284 335.284
+ cg_dbrent 11 7.0 0.000 0.000 303.694 303.694
+ cg_deval1d 52 8.0 0.000 0.000 303.693 303.693
+ fft_wrap_pw1pw2 8962 16.7 0.098 0.098 297.506 297.506
+ fft_wrap_pw1pw2_100 4387 17.0 12.919 12.919 279.217 279.217
+ fft3d_s 8963 18.7 202.714 202.714 202.813 202.813
+ rebuild_ks_matrix 693 14.0 0.002 0.002 189.040 189.040
+ qs_ks_build_kohn_sham_matrix 693 15.0 0.133 0.133 189.039 189.039
+ cg_mnbrak 11 7.0 0.000 0.000 183.378 183.378
+ cg_eval1d 37 8.0 0.000 0.000 183.378 183.378
+ qs_ks_update_qs_env 630 13.2 0.006 0.006 171.958 171.958
+ scf_post_calculation_gpw 101 11.1 0.006 0.006 155.164 155.164
+ write_available_results 101 12.1 0.011 0.011 125.555 125.555
+ write_mo_free_results 101 13.1 0.962 0.962 125.542 125.542
+ qs_rho_update_rho 731 13.4 0.004 0.004 117.098 117.098
+ calculate_rho_elec 731 14.4 6.102 6.102 117.094 117.094
+ density_rs2pw 731 15.4 0.017 0.017 109.915 109.915
+ pw_to_cube 707 14.0 88.704 88.704 88.704 88.704
+ sum_up_and_integrate 693 16.0 1.417 1.417 62.014 62.014
+ gspace_mixing 529 13.3 3.319 3.319 61.292 61.292
+ integrate_v_rspace 693 17.0 2.535 2.535 60.596 60.596
+ potential_pw2rs 693 18.0 0.235 0.235 58.000 58.000
+ pw_scatter_s 4537 19.0 42.414 42.414 42.414 42.414
+ pw_gather_s 4425 18.4 38.187 38.187 38.187 38.187
+ qs_vxc_create 693 16.0 0.024 0.024 37.743 37.743
+ xc_vxc_pw_create 693 17.0 4.309 4.309 37.719 37.719
+ init_scf_run 101 11.1 0.020 0.020 33.470 33.470
+ xc_rho_set_and_dset_create 693 18.0 0.015 0.015 33.407 33.407
+ scf_env_initial_rho_setup 101 12.1 0.003 0.003 33.394 33.394
+ pw_poisson_solve 1386 16.0 21.580 21.580 32.088 32.088
+ xc_functional_eval 693 19.0 32.013 32.013 32.013 32.013
+ qs_scf_post_occ_cubes 101 12.1 0.015 0.015 28.174 28.174
+ pulay_mixing 529 14.3 25.501 25.501 25.513 25.513
+ pw_copy 7132 17.8 17.326 17.326 17.326 17.326
+ qs_ks_update_qs_env_forces 63 10.3 0.000 0.000 17.101 17.101
+ mixing_init 101 13.1 16.770 16.770 16.770 16.770
+ wfi_extrapolate 101 13.1 0.008 0.008 16.380 16.380
+ calculate_wavefunction 101 13.1 0.030 0.030 15.224 15.224
+ fft_wrap_pw1pw2_40 1525 18.4 0.953 0.953 15.142 15.142
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-05-09 12:08:23.144
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 5612
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/geo_opt
diff --git a/test/unittests/cp2k_2.6.2/errors/unknown_input_keyword/si_bulk8.inp b/test/unittests/cp2k_2.6.2/errors/unknown_input_keyword/si_bulk8.inp
new file mode 100644
index 0000000..a029bff
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/errors/unknown_input_keyword/si_bulk8.inp
@@ -0,0 +1,64 @@
+&GLOBAL
+ PROJECT Si_bulk8
+ RUN_TYPE ENERGY_FORCE
+ PRINT_LEVEL HIGH
+&END GLOBAL
+&FORCE_EVAL
+ METHOD Quickstep
+ &SUBSYS
+ &KIND Si
+ ELEMENT Si
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q4
+ NOTHERE 42
+ &END KIND
+ &CELL
+ A 5.430697500 0.000000000 0.000000000
+ B 0.000000000 5.430697500 0.000000000
+ C 0.000000000 0.000000000 5.430697500
+ &END CELL
+ &COORD
+ Si 0.000000000 0.000000000 0.000000000
+ Si 0.000000000 2.715348700 2.715348700
+ Si 2.715348700 2.715348700 0.000000000
+ Si 2.715348700 0.000000000 2.715348700
+ Si 4.073023100 1.357674400 4.073023100
+ Si 1.357674400 1.357674400 1.357674400
+ Si 1.357674400 4.073023100 4.073023100
+ Si 4.073023100 4.073023100 1.357674400
+ &END COORD
+ &END SUBSYS
+ &DFT
+ BASIS_SET_FILE_NAME ../BASIS_SET
+ POTENTIAL_FILE_NAME ../GTH_POTENTIALS
+ &QS
+ EPS_DEFAULT 1.0E-10
+ &END QS
+ &MGRID
+ NGRIDS 4
+ CUTOFF 300
+ REL_CUTOFF 60
+ &END MGRID
+ &XC
+ &XC_FUNCTIONAL PADE
+ &END XC_FUNCTIONAL
+ &END XC
+ &SCF
+ SCF_GUESS ATOMIC
+ EPS_SCF 1.0E-7
+ MAX_SCF 300
+ &DIAGONALIZATION ON
+ ALGORITHM STANDARD
+ &END DIAGONALIZATION
+ &MIXING T
+ METHOD BROYDEN_MIXING
+ ALPHA 0.4
+ NBROYDEN 8
+ &END MIXING
+ &END SCF
+ &END DFT
+ &PRINT
+ &FORCES ON
+ &END FORCES
+ &END PRINT
+&END FORCE_EVAL
diff --git a/test/unittests/cp2k_2.6.2/errors/unknown_input_keyword/unittest.out b/test/unittests/cp2k_2.6.2/errors/unknown_input_keyword/unittest.out
new file mode 100644
index 0000000..4151540
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/errors/unknown_input_keyword/unittest.out
@@ -0,0 +1,1204 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2016-04-21 11:16:59.995
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 9923
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/energy_force
+
+ CP2K| version string: CP2K version 2.4.1
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name si_bulk8.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../GTH_POTENTIALS
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name Si_bulk8
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type ENERGY_FORCE
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level HIGH
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 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
+
+
+ *** Fundamental physical constants (SI units) ***
+
+ *** Literature: B. J. Mohr and B. N. Taylor,
+ *** CODATA recommended values of the fundamental physical
+ *** constants: 2006, Web Version 5.1
+ *** http://physics.nist.gov/constants
+
+ Speed of light in vacuum [m/s] 2.99792458000000E+08
+ Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
+ Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
+ Planck constant (h) [J*s] 6.62606896000000E-34
+ Planck constant (h-bar) [J*s] 1.05457162825177E-34
+ Elementary charge [C] 1.60217648700000E-19
+ Electron mass [kg] 9.10938215000000E-31
+ Electron g factor [ ] -2.00231930436220E+00
+ Proton mass [kg] 1.67262163700000E-27
+ Fine-structure constant 7.29735253760000E-03
+ Rydberg constant [1/m] 1.09737315685270E+07
+ Avogadro constant [1/mol] 6.02214179000000E+23
+ Boltzmann constant [J/K] 1.38065040000000E-23
+ Atomic mass unit [kg] 1.66053878200000E-27
+ Bohr radius [m] 5.29177208590000E-11
+
+ *** Conversion factors ***
+
+ [u] -> [a.u.] 1.82288848426455E+03
+ [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
+ [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
+ [a.u.] -> [s] 2.41888432650478E-17
+ [a.u.] -> [fs] 2.41888432650478E-02
+ [a.u.] -> [J] 4.35974393937059E-18
+ [a.u.] -> [N] 8.23872205491840E-08
+ [a.u.] -> [K] 3.15774647902944E+05
+ [a.u.] -> [kJ/mol] 2.62549961709828E+03
+ [a.u.] -> [kcal/mol] 6.27509468713739E+02
+ [a.u.] -> [Pa] 2.94210107994716E+13
+ [a.u.] -> [bar] 2.94210107994716E+08
+ [a.u.] -> [atm] 2.90362800883016E+08
+ [a.u.] -> [eV] 2.72113838565563E+01
+ [a.u.] -> [Hz] 6.57968392072181E+15
+ [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
+ [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
+
+
+ CELL_TOP| Volume [angstrom^3]: 160.165
+ CELL_TOP| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
+ CELL_TOP| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
+ CELL_TOP| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
+ CELL_TOP| Angle (b,c), alpha [degree]: 90.000
+ CELL_TOP| Angle (a,c), beta [degree]: 90.000
+ CELL_TOP| Angle (a,b), gamma [degree]: 90.000
+ CELL_TOP| Numerically orthorhombic: YES
+
+
+ SUBCELL GRID INFO FOR THE NONBONDED NEIGHBOR LISTS
+
+ NUMBER OF SUBCELLS :: 2 2 2
+ NUMBER OF PERIODIC IMAGES :: 1 1 1
+ NUMBER OF INTERACTING SUBCELLS :: 2 2 2
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ CELL| Volume [angstrom^3]: 160.165
+ CELL| Vector a [angstrom]: 5.431 0.000 0.000 |a| = 5.431
+ CELL| Vector b [angstrom]: 0.000 5.431 0.000 |b| = 5.431
+ CELL| Vector c [angstrom]: 0.000 0.000 5.431 |c| = 5.431
+ CELL| Angle (b,c), alpha [degree]: 90.000
+ CELL| Angle (a,c), beta [degree]: 90.000
+ CELL| Angle (a,b), gamma [degree]: 90.000
+ CELL| Numerically orthorhombic: YES
+
+ CELL_REF| Volume [angstrom^3]: 160.165
+ CELL_REF| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
+ CELL_REF| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
+ CELL_REF| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
+ CELL_REF| Angle (b,c), alpha [degree]: 90.000
+ CELL_REF| Angle (a,c), beta [degree]: 90.000
+ CELL_REF| Angle (a,b), gamma [degree]: 90.000
+ CELL_REF| Numerically orthorhombic: YES
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+ RADII: ORBITAL BASIS in angstrom Kind Label Radius OCE Radius
+ 1 Si 7.289139 7.289139
+
+ RADII: SHELL SETS OF ORBITAL BASIS in angstrom Kind Label Set Radius
+ 1 Si 1 7.289139
+ 2 3.018919
+
+ RADII: PRIMITIVE GAUSSIANS OF ORBITAL BASIS in anKindomLabel Set Radius
+ 1 Si 1 1.540830
+ 2.581331
+ 4.306488
+ 7.289139
+ 1 Si 2 3.018919
+
+ RADII: GEMINAL BASIS in angstrom Kind Label Radius
+ 1 Si no basis
+
+ RADII: SHELL SETS OF GEMINAL BASIS in angstrom Kind Label Set Radius
+ 1 Si no basis
+
+ RADII: PRIMITIVE GEMINALS OF GEMINAL BASIS in angKindm Label Set Radius
+ 1 Si no basis
+
+ RADII: AUXILLIARY BASIS in angstrom Kind Label Radius OCE Radius
+ 1 Si no basis
+
+ RADII: SHELL SETS OF AUXILLIARY BASIS in angstromKind Label Set Radius
+ 1 Si no basis
+
+ RADII: PRIMITIVE GAUSSIANS OF AUXILLIARY BASIS inKindstLabel Set Radius
+ 1 Si no basis
+
+ RADII: LOCAL RI BASIS in angstrom Kind Label Radius OCE Radius
+ 1 Si no basis
+
+ RADII: SHELL SETS OF LOCAL RI BASIS in angstrom Kind Label Set Radius
+ 1 Si no basis
+
+ RADII: PRIMITIVE GAUSSIANS OF LOCAL RI BASIS in aKindroLabel Set Radius
+ 1 Si no basis
+
+ RADII: CORE CHARGE DISTRIBUTIONS in angstrom Kind Label Radius
+ 1 Si 1.764766
+
+ RADII: LOCAL PART OF GTH/ELP PP in angstrom Kind Label Radius
+ 1 Si 0.845813
+
+ RADII: NON-LOCAL PART OF GTH PP in angstrom Kind Label Radius
+ 1 Si 1.379482
+
+ RADII: ONE CENTER PROJECTORS in angstrom Kind Label Radius
+
+ DISTRIBUTION OF THE MOLECULES Process Number of molecules
+ 0 8
+ Sum 8
+
+ Process Kind Local molecules (global indices)
+ 0 1 1
+ 2 2
+ 3 3
+ 4 4
+ 5 5
+ 6 6
+ 7 7
+ 8 8
+
+ DISTRIBUTION OF THE PARTICLES Process Number of particles
+ 0 8
+ Sum 8
+
+ Process Kind Local particles (global indices)
+ 0 1 1 2 3 4 5 6 7 8
+
+ DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
+ DFT| Multiplicity 1
+ DFT| Number of spin states 1
+ DFT| Charge 0
+ DFT| Self-interaction correction (SIC) NO
+ DFT| Cutoffs: density 1.000000E-10
+ DFT| gradient 1.000000E-10
+ DFT| tau 1.000000E-10
+ DFT| cutoff_smoothing_range 0.000000E+00
+ DFT| XC density smoothing NONE
+ DFT| XC derivatives PW
+ FUNCTIONAL| ROUTINE=NEW
+ FUNCTIONAL| PADE:
+ FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
+
+ QS| Method: GPW
+ QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
+ QS| Number of grid levels: 4
+ QS| Density cutoff [a.u.]: 150.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level 150.0
+ QS| 2) grid level 50.0
+ QS| 3) grid level 16.7
+ QS| 4) grid level 5.6
+ QS| Grid level progression factor: 3.0
+ QS| Relative density cutoff [a.u.]: 30.0
+ QS| Consistent realspace mapping and integration
+ QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
+ QS| eps_filter_matrix: 0.0E+00
+ QS| eps_core_charge: 1.0E-12
+ QS| eps_rho_gspace: 1.0E-10
+ QS| eps_rho_rspace: 1.0E-10
+ QS| eps_gvg_rspace: 1.0E-05
+ QS| eps_ppl: 1.0E-02
+ QS| eps_ppnl: 1.0E-07
+
+
+ ATOMIC KIND INFORMATION
+
+ 1. Atomic kind: Si Number of atoms: 8
+
+ Orbital Basis Set DZVP-GTH-PADE
+
+ Number of orbital shell sets: 2
+ Number of orbital shells: 5
+ Number of primitive Cartesian functions: 5
+ Number of Cartesian basis functions: 14
+ Number of spherical basis functions: 13
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 3s 1.203242 0.269412
+ 0.468841 -0.102290
+ 0.167986 -0.147195
+ 0.057562 -0.015996
+
+ 1 2 4s 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.083755
+
+ 1 3 4px 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+ 1 3 4py 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+ 1 3 4pz 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+
+ 1 4 5px 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+ 1 4 5py 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+ 1 4 5pz 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+
+ 2 1 3dx2 0.450000 0.406941
+ 2 1 3dxy 0.450000 0.704842
+ 2 1 3dxz 0.450000 0.704842
+ 2 1 3dy2 0.450000 0.406941
+ 2 1 3dyz 0.450000 0.704842
+ 2 1 3dz2 0.450000 0.406941
+
+ Potential information for GTH-PADE-q4
+
+ Description: Goedecker-Teter-Hutter pseudopotential
+ Goedecker et al., PRB 54, 1703 (1996)
+ Hartwigsen et al., PRB 58, 3641 (1998)
+ Krack, TCA 114, 145 (2005)
+
+ Gaussian exponent of the core charge distribution: 2.582645
+ Electronic configuration (s p d ...): 2 2
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.440000 -7.336103
+
+ Parameters of the non-local part of the GTH pseudopotential:
+
+ l r(l) h(i,j,l)
+
+ 0 0.422738 5.906928 -1.261894
+ -1.261894 3.258196
+ 1 0.484278 2.727013
+
+
+ MOLECULE KIND INFORMATION
+
+
+ All atoms are their own molecule, skipping detailed information
+
+
+ TOTAL NUMBERS AND MAXIMUM NUMBERS
+
+ Total number of - Atomic kinds: 1
+ - Atoms: 8
+ - Shell sets: 16
+ - Shells: 40
+ - Primitive Cartesian functions: 40
+ - Cartesian basis functions: 112
+ - Spherical basis functions: 104
+
+ Maximum angular momentum of- Orbital basis functions: 2
+ - Local part of the GTH pseudopotential: 0
+ - Non-local part of the GTH pseudopotential: 2
+
+
+ MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
+
+ Atom Kind Element X Y Z Z(eff) Mass
+
+ 1 1 Si 14 0.000000 0.000000 0.000000 4.00 28.0855
+ 2 1 Si 14 0.000000 2.715349 2.715349 4.00 28.0855
+ 3 1 Si 14 2.715349 2.715349 0.000000 4.00 28.0855
+ 4 1 Si 14 2.715349 0.000000 2.715349 4.00 28.0855
+ 5 1 Si 14 4.073023 1.357674 4.073023 4.00 28.0855
+ 6 1 Si 14 1.357674 1.357674 1.357674 4.00 28.0855
+ 7 1 Si 14 1.357674 4.073023 4.073023 4.00 28.0855
+ 8 1 Si 14 4.073023 4.073023 1.357674 4.00 28.0855
+
+
+
+ REQUESTED STRUCTURE DATA
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 300
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-07
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: BROYDEN_MIXING
+ charge density mixing in g-space
+ --------------------------------------------------------
+ No outer SCF
+
+ PW_GRID| Information for grid number 1
+ 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 2
+ 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 3
+ 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 4
+ 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 1
+ 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 2
+ 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 3
+ 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 4
+ 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 PARTICLES (ROWS)
+ Process row Number of particles Number of matrix rows
+ 0 8 -1
+ Sum 8 -1
+
+ DISTRIBUTION OF THE PARTICLES (COLUMNS)
+ Process col Number of particles Number of matrix columns
+ 0 8 -1
+ Sum 8 -1
+
+ <distribution_2d> { id_nr= 1 ref_count= 1,
+ n_row_distribution= 8,
+ row_distribution= ( 0, 0, 0, 0, 0, 0, 0, 0,),
+ n_col_distribution= 8,
+ col_distribution= ( 0, 0, 0, 0, 0, 0, 0, 0,),
+ n_local_rows= ( 8,),
+ local_rows=(
+( 1, 2, 3, 4, 5,
+ 6, 7, 8 )
+ ),
+ n_local_cols= ( 8,),
+ local_cols=(
+( 1, 2, 3, 4, 5,
+ 6, 7, 8 )
+ ),
+ blacs_env= group= 0, ref_count= 5,
+ mepos=( 0, 0),
+ num_pe=( 1, 1),
+ blacs2mpi= 0
+ para_env=<cp_para_env id= 0>,
+ my_pid= 0, n_pid= 1 }
+ }
+
+ 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
+
+ Extrapolation method: initial_guess
+
+ Atomic guess: The first density matrix is obtained in terms of atomic orbitals
+ and electronic configurations assigned to each atomic kind
+
+ Guess for atomic kind: Si
+
+ Electronic structure
+ Total number of core electrons 10.00
+ Total number of valence electrons 4.00
+ Total number of electrons 14.00
+ Multiplicity not specified
+ S [ 2.00 2.00] 2.00
+ P [ 6.00] 2.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 0.191310 -3.618313869735
+ 2 0.731569E-01 -3.691159009622
+ 3 0.405574E-02 -3.699900512584
+ 4 0.328704E-02 -3.699908407293
+ 5 0.320845E-02 -3.699909118998
+ 6 0.316809E-02 -3.699909477757
+ 7 0.331859E-05 -3.699923449535
+ 8 0.110258E-06 -3.699923449550
+
+ Energy components [Hartree] Total Energy :: -3.699923449550
+ Band Energy :: -1.012729790251
+ Kinetic Energy :: 1.397012768229
+ Potential Energy :: -5.096936217779
+ Virial (-V/T) :: 3.648453567279
+ Core Energy :: -5.703543362687
+ XC Energy :: -0.980691562795
+ Coulomb Energy :: 2.984311475932
+ Total Pseudopotential Energy :: -7.145739758818
+ Local Pseudopotential Energy :: -7.987908627736
+ Nonlocal Pseudopotential Energy :: 0.842168868918
+ Confinement :: 0.451836279031
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 2.000 -0.378230 -10.292155
+
+ 1 1 2.000 -0.128135 -3.486734
+
+ Re-scaling the density matrix to get the right number of electrons
+ # Electrons Trace(P) Scaling factor
+ 32 31.129 1.028
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999982 0.0000000018
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000043
+ Total charge density g-space grids: -0.0000000043
+
+
+ Core Hamiltonian energy: 17.2606520455
+ Hartree energy: 42.0267986132
+ Exchange-correlation energy: -9.4555961214
+ Coulomb (electron-electron) energy: 1.8994070931
+ Maximum deviation from MO S-orthonormality 0.1000E+01
+ Minimum/Maximum MO magnitude 0.0000E+00 0.0000E+00
+ 1 NoMix/Diag. 0.40E+00 0.9 0.75558724 -32.2320848878 -3.22E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999956 0.0000000044
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000017
+ Total charge density g-space grids: -0.0000000017
+
+
+ Core Hamiltonian energy: 18.3474682194
+ Hartree energy: 42.1175796106
+ Exchange-correlation energy: -9.5429219531
+ Coulomb (electron-electron) energy: 2.1318687193
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.6228E+00 0.1890E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.05667976 -31.1418135481 1.09E+00
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999907 0.0000000093
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000033
+ Total charge density g-space grids: 0.0000000033
+
+
+ Core Hamiltonian energy: 18.2312708091
+ Hartree energy: 42.3503780825
+ Exchange-correlation energy: -9.7151098081
+ Coulomb (electron-electron) energy: 2.5340985498
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5994E+00 0.2050E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.09691469 -31.1974003416 -5.56E-02
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999897 0.0000000103
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000042
+ Total charge density g-space grids: 0.0000000042
+
+
+ Core Hamiltonian energy: 18.0592667329
+ Hartree energy: 42.3803701993
+ Exchange-correlation energy: -9.7135449111
+ Coulomb (electron-electron) energy: 2.5282191572
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5666E+00 0.2348E+01
+ 4 Broy./Diag. 0.40E+00 1.4 0.00245608 -31.3378474040 -1.40E-01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999888 0.0000000112
+ 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: 18.0647145020
+ Hartree energy: 42.4121545902
+ Exchange-correlation energy: -9.7138951069
+ Coulomb (electron-electron) energy: 2.5264107289
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5678E+00 0.2340E+01
+ 5 Broy./Diag. 0.40E+00 1.4 0.00235460 -31.3009654398 3.69E-02
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999888 0.0000000112
+ 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: 18.0687450544
+ Hartree energy: 42.4120460503
+ Exchange-correlation energy: -9.7140675731
+ Coulomb (electron-electron) energy: 2.5267629790
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 6 Broy./Diag. 0.40E+00 1.4 0.00007565 -31.2972158934 3.75E-03
+
+ 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: 0.0000000050
+ Total charge density g-space grids: 0.0000000050
+
+
+ Core Hamiltonian energy: 18.0686754393
+ Hartree energy: 42.4117950535
+ Exchange-correlation energy: -9.7142604426
+ Coulomb (electron-electron) energy: 2.5271673228
+ 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 1.4 0.00009004 -31.2977293749 -5.13E-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: 18.0685872217
+ Hartree energy: 42.4117665962
+ Exchange-correlation energy: -9.7142598092
+ Coulomb (electron-electron) energy: 2.5271694810
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 1.4 0.00000186 -31.2978454163 -1.16E-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: 18.0685858541
+ Hartree energy: 42.4117283490
+ Exchange-correlation energy: -9.7142583272
+ 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
+
+ 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: 18.0685842971
+ Hartree energy: 42.4117282458
+ Exchange-correlation energy: -9.7142583232
+ 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
+
+ *** SCF run converged in 10 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: 18.06858429706012
+ Hartree energy: 42.41172824581675
+ Exchange-correlation energy: -9.71425832315954
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717113991578
+
+ Total energy: -31.29788520535767
+
+ 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: 13.31525592466418
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 11:17:16 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] [ 0.00000000 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: 18.0685842936
+ Hartree energy: 42.4117280752
+ Exchange-correlation energy: -9.7142583166
+ Coulomb (electron-electron) energy: 2.5271711387
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.000000 -0.000000 -0.000000
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic 0.000000 0.000000 0.000000
+ 1 1 gth_ppl -0.000000 -0.000000 -0.000000
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl 0.000000 0.000000 0.000000
+ 1 1 core_overlap -0.000000 -0.000000 -0.000000
+ 1 1 rho_core -0.000000 -0.000000 -0.000000
+ 1 1 rho_elec -0.000000 -0.000000 -0.000000
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.000000 -0.000000 -0.000000
+
+ 2 1 overlap 0.000000 -0.000000 -0.000000
+ 2 1 overlap_admm 0.000000 0.000000 0.000000
+ 2 1 kinetic -0.000000 -0.000000 -0.000000
+ 2 1 gth_ppl 0.000000 0.000000 0.000000
+ 2 1 gth_nlcc 0.000000 0.000000 0.000000
+ 2 1 gth_ppnl -0.000000 -0.000000 -0.000000
+ 2 1 core_overlap 0.000000 -0.000000 -0.000000
+ 2 1 rho_core -0.000000 0.000000 0.000000
+ 2 1 rho_elec 0.000000 0.000000 0.000000
+ 2 1 rho_lri_el 0.000000 0.000000 0.000000
+ 2 1 ch_pulay 0.000000 0.000000 0.000000
+ 2 1 dispersion 0.000000 0.000000 0.000000
+ 2 1 other 0.000000 0.000000 0.000000
+ 2 1 fock_4c 0.000000 0.000000 0.000000
+ 2 1 hfx_ri 0.000000 0.000000 0.000000
+ 2 1 ehrenfest 0.000000 0.000000 0.000000
+ 2 1 efield 0.000000 0.000000 0.000000
+ 2 1 eev 0.000000 0.000000 0.000000
+ 2 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 1 mp2_sep 0.000000 0.000000 0.000000
+ 2 1 total -0.000000 -0.000000 -0.000000
+
+ 3 1 overlap -0.000000 -0.000000 0.000000
+ 3 1 overlap_admm 0.000000 0.000000 0.000000
+ 3 1 kinetic -0.000000 0.000000 -0.000000
+ 3 1 gth_ppl 0.000000 0.000000 0.000000
+ 3 1 gth_nlcc 0.000000 0.000000 0.000000
+ 3 1 gth_ppnl -0.000000 -0.000000 -0.000000
+ 3 1 core_overlap -0.000000 -0.000000 0.000000
+ 3 1 rho_core 0.000000 0.000000 -0.000000
+ 3 1 rho_elec 0.000000 -0.000000 0.000000
+ 3 1 rho_lri_el 0.000000 0.000000 0.000000
+ 3 1 ch_pulay 0.000000 0.000000 0.000000
+ 3 1 dispersion 0.000000 0.000000 0.000000
+ 3 1 other 0.000000 0.000000 0.000000
+ 3 1 fock_4c 0.000000 0.000000 0.000000
+ 3 1 hfx_ri 0.000000 0.000000 0.000000
+ 3 1 ehrenfest 0.000000 0.000000 0.000000
+ 3 1 efield 0.000000 0.000000 0.000000
+ 3 1 eev 0.000000 0.000000 0.000000
+ 3 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 1 mp2_sep 0.000000 0.000000 0.000000
+ 3 1 total -0.000000 -0.000000 -0.000000
+
+ 4 1 overlap -0.000000 0.000000 -0.000000
+ 4 1 overlap_admm 0.000000 0.000000 0.000000
+ 4 1 kinetic -0.000000 -0.000000 -0.000000
+ 4 1 gth_ppl 0.000000 0.000000 0.000000
+ 4 1 gth_nlcc 0.000000 0.000000 0.000000
+ 4 1 gth_ppnl -0.000000 -0.000000 -0.000000
+ 4 1 core_overlap -0.000000 0.000000 -0.000000
+ 4 1 rho_core 0.000000 -0.000000 0.000000
+ 4 1 rho_elec 0.000000 0.000000 0.000000
+ 4 1 rho_lri_el 0.000000 0.000000 0.000000
+ 4 1 ch_pulay 0.000000 0.000000 0.000000
+ 4 1 dispersion 0.000000 0.000000 0.000000
+ 4 1 other 0.000000 0.000000 0.000000
+ 4 1 fock_4c 0.000000 0.000000 0.000000
+ 4 1 hfx_ri 0.000000 0.000000 0.000000
+ 4 1 ehrenfest 0.000000 0.000000 0.000000
+ 4 1 efield 0.000000 0.000000 0.000000
+ 4 1 eev 0.000000 0.000000 0.000000
+ 4 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 4 1 mp2_sep 0.000000 0.000000 0.000000
+ 4 1 total -0.000000 -0.000000 -0.000000
+
+ 5 1 overlap 0.000000 -0.000000 0.000000
+ 5 1 overlap_admm 0.000000 0.000000 0.000000
+ 5 1 kinetic -0.000000 0.000000 -0.000000
+ 5 1 gth_ppl -0.000000 -0.000000 0.000000
+ 5 1 gth_nlcc 0.000000 0.000000 0.000000
+ 5 1 gth_ppnl 0.000000 0.000000 -0.000000
+ 5 1 core_overlap 0.000000 0.000000 0.000000
+ 5 1 rho_core 0.000000 -0.000000 0.000000
+ 5 1 rho_elec 0.000000 -0.000000 0.000000
+ 5 1 rho_lri_el 0.000000 0.000000 0.000000
+ 5 1 ch_pulay 0.000000 0.000000 0.000000
+ 5 1 dispersion 0.000000 0.000000 0.000000
+ 5 1 other 0.000000 0.000000 0.000000
+ 5 1 fock_4c 0.000000 0.000000 0.000000
+ 5 1 hfx_ri 0.000000 0.000000 0.000000
+ 5 1 ehrenfest 0.000000 0.000000 0.000000
+ 5 1 efield 0.000000 0.000000 0.000000
+ 5 1 eev 0.000000 0.000000 0.000000
+ 5 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 5 1 mp2_sep 0.000000 0.000000 0.000000
+ 5 1 total 0.000000 0.000000 0.000000
+
+ 6 1 overlap -0.000000 -0.000000 -0.000000
+ 6 1 overlap_admm 0.000000 0.000000 0.000000
+ 6 1 kinetic 0.000000 0.000000 0.000000
+ 6 1 gth_ppl -0.000000 -0.000000 -0.000000
+ 6 1 gth_nlcc 0.000000 0.000000 0.000000
+ 6 1 gth_ppnl 0.000000 0.000000 0.000000
+ 6 1 core_overlap 0.000000 0.000000 0.000000
+ 6 1 rho_core -0.000000 -0.000000 -0.000000
+ 6 1 rho_elec -0.000000 -0.000000 -0.000000
+ 6 1 rho_lri_el 0.000000 0.000000 0.000000
+ 6 1 ch_pulay 0.000000 0.000000 0.000000
+ 6 1 dispersion 0.000000 0.000000 0.000000
+ 6 1 other 0.000000 0.000000 0.000000
+ 6 1 fock_4c 0.000000 0.000000 0.000000
+ 6 1 hfx_ri 0.000000 0.000000 0.000000
+ 6 1 ehrenfest 0.000000 0.000000 0.000000
+ 6 1 efield 0.000000 0.000000 0.000000
+ 6 1 eev 0.000000 0.000000 0.000000
+ 6 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 6 1 mp2_sep 0.000000 0.000000 0.000000
+ 6 1 total 0.000000 0.000000 0.000000
+
+ 7 1 overlap 0.000000 0.000000 0.000000
+ 7 1 overlap_admm 0.000000 0.000000 0.000000
+ 7 1 kinetic 0.000000 -0.000000 -0.000000
+ 7 1 gth_ppl -0.000000 0.000000 -0.000000
+ 7 1 gth_nlcc 0.000000 0.000000 0.000000
+ 7 1 gth_ppnl 0.000000 -0.000000 0.000000
+ 7 1 core_overlap 0.000000 0.000000 0.000000
+ 7 1 rho_core -0.000000 0.000000 0.000000
+ 7 1 rho_elec -0.000000 0.000000 0.000000
+ 7 1 rho_lri_el 0.000000 0.000000 0.000000
+ 7 1 ch_pulay 0.000000 0.000000 0.000000
+ 7 1 dispersion 0.000000 0.000000 0.000000
+ 7 1 other 0.000000 0.000000 0.000000
+ 7 1 fock_4c 0.000000 0.000000 0.000000
+ 7 1 hfx_ri 0.000000 0.000000 0.000000
+ 7 1 ehrenfest 0.000000 0.000000 0.000000
+ 7 1 efield 0.000000 0.000000 0.000000
+ 7 1 eev 0.000000 0.000000 0.000000
+ 7 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 7 1 mp2_sep 0.000000 0.000000 0.000000
+ 7 1 total 0.000000 0.000000 0.000000
+
+ 8 1 overlap 0.000000 0.000000 -0.000000
+ 8 1 overlap_admm 0.000000 0.000000 0.000000
+ 8 1 kinetic -0.000000 -0.000000 0.000000
+ 8 1 gth_ppl -0.000000 0.000000 -0.000000
+ 8 1 gth_nlcc 0.000000 0.000000 0.000000
+ 8 1 gth_ppnl 0.000000 -0.000000 0.000000
+ 8 1 core_overlap 0.000000 0.000000 0.000000
+ 8 1 rho_core 0.000000 0.000000 -0.000000
+ 8 1 rho_elec 0.000000 0.000000 0.000000
+ 8 1 rho_lri_el 0.000000 0.000000 0.000000
+ 8 1 ch_pulay 0.000000 0.000000 0.000000
+ 8 1 dispersion 0.000000 0.000000 0.000000
+ 8 1 other 0.000000 0.000000 0.000000
+ 8 1 fock_4c 0.000000 0.000000 0.000000
+ 8 1 hfx_ri 0.000000 0.000000 0.000000
+ 8 1 ehrenfest 0.000000 0.000000 0.000000
+ 8 1 efield 0.000000 0.000000 0.000000
+ 8 1 eev 0.000000 0.000000 0.000000
+ 8 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 8 1 mp2_sep 0.000000 0.000000 0.000000
+ 8 1 total 0.000000 0.000000 0.000000
+
+ Sum of total 0.000000 0.000000 0.000000
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885372811063
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Si 0.00000000 0.00000000 0.00000000
+ 2 1 Si 0.00000000 0.00000001 0.00000001
+ 3 1 Si 0.00000001 0.00000001 0.00000000
+ 4 1 Si 0.00000001 0.00000000 0.00000001
+ 5 1 Si -0.00000001 -0.00000001 -0.00000001
+ 6 1 Si -0.00000001 -0.00000001 -0.00000001
+ 7 1 Si -0.00000001 -0.00000001 -0.00000001
+ 8 1 Si -0.00000001 -0.00000001 -0.00000001
+ SUM OF ATOMIC FORCES -0.00000000 -0.00000000 -0.00000000 0.00000000
+
+
+ *************************************************************************
+ *** 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 ***
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 29 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
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- 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
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ 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
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ 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
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-04-21 11:17:18.146
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 9923
+ **** ** ******* ** 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/errors/unknown_input_section/si_bulk8.inp b/test/unittests/cp2k_2.6.2/errors/unknown_input_section/si_bulk8.inp
new file mode 100644
index 0000000..9b6057b
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/errors/unknown_input_section/si_bulk8.inp
@@ -0,0 +1,65 @@
+&GLOBAL
+ PROJECT Si_bulk8
+ RUN_TYPE ENERGY_FORCE
+ PRINT_LEVEL HIGH
+&END GLOBAL
+&FORCE_EVAL
+ METHOD Quickstep
+ &SUBSYS
+ &KIND Si
+ ELEMENT Si
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q4
+ &NOTHERE
+ &END NOTHERE
+ &END KIND
+ &CELL
+ A 5.430697500 0.000000000 0.000000000
+ B 0.000000000 5.430697500 0.000000000
+ C 0.000000000 0.000000000 5.430697500
+ &END CELL
+ &COORD
+ Si 0.000000000 0.000000000 0.000000000
+ Si 0.000000000 2.715348700 2.715348700
+ Si 2.715348700 2.715348700 0.000000000
+ Si 2.715348700 0.000000000 2.715348700
+ Si 4.073023100 1.357674400 4.073023100
+ Si 1.357674400 1.357674400 1.357674400
+ Si 1.357674400 4.073023100 4.073023100
+ Si 4.073023100 4.073023100 1.357674400
+ &END COORD
+ &END SUBSYS
+ &DFT
+ BASIS_SET_FILE_NAME ../BASIS_SET
+ POTENTIAL_FILE_NAME ../GTH_POTENTIALS
+ &QS
+ EPS_DEFAULT 1.0E-10
+ &END QS
+ &MGRID
+ NGRIDS 4
+ CUTOFF 300
+ REL_CUTOFF 60
+ &END MGRID
+ &XC
+ &XC_FUNCTIONAL PADE
+ &END XC_FUNCTIONAL
+ &END XC
+ &SCF
+ SCF_GUESS ATOMIC
+ EPS_SCF 1.0E-7
+ MAX_SCF 300
+ &DIAGONALIZATION ON
+ ALGORITHM STANDARD
+ &END DIAGONALIZATION
+ &MIXING T
+ METHOD BROYDEN_MIXING
+ ALPHA 0.4
+ NBROYDEN 8
+ &END MIXING
+ &END SCF
+ &END DFT
+ &PRINT
+ &FORCES ON
+ &END FORCES
+ &END PRINT
+&END FORCE_EVAL
diff --git a/test/unittests/cp2k_2.6.2/errors/unknown_input_section/unittest.out b/test/unittests/cp2k_2.6.2/errors/unknown_input_section/unittest.out
new file mode 100644
index 0000000..4151540
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/errors/unknown_input_section/unittest.out
@@ -0,0 +1,1204 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2016-04-21 11:16:59.995
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 9923
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/energy_force
+
+ CP2K| version string: CP2K version 2.4.1
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name si_bulk8.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../GTH_POTENTIALS
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name Si_bulk8
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type ENERGY_FORCE
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level HIGH
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 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
+
+
+ *** Fundamental physical constants (SI units) ***
+
+ *** Literature: B. J. Mohr and B. N. Taylor,
+ *** CODATA recommended values of the fundamental physical
+ *** constants: 2006, Web Version 5.1
+ *** http://physics.nist.gov/constants
+
+ Speed of light in vacuum [m/s] 2.99792458000000E+08
+ Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
+ Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
+ Planck constant (h) [J*s] 6.62606896000000E-34
+ Planck constant (h-bar) [J*s] 1.05457162825177E-34
+ Elementary charge [C] 1.60217648700000E-19
+ Electron mass [kg] 9.10938215000000E-31
+ Electron g factor [ ] -2.00231930436220E+00
+ Proton mass [kg] 1.67262163700000E-27
+ Fine-structure constant 7.29735253760000E-03
+ Rydberg constant [1/m] 1.09737315685270E+07
+ Avogadro constant [1/mol] 6.02214179000000E+23
+ Boltzmann constant [J/K] 1.38065040000000E-23
+ Atomic mass unit [kg] 1.66053878200000E-27
+ Bohr radius [m] 5.29177208590000E-11
+
+ *** Conversion factors ***
+
+ [u] -> [a.u.] 1.82288848426455E+03
+ [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
+ [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
+ [a.u.] -> [s] 2.41888432650478E-17
+ [a.u.] -> [fs] 2.41888432650478E-02
+ [a.u.] -> [J] 4.35974393937059E-18
+ [a.u.] -> [N] 8.23872205491840E-08
+ [a.u.] -> [K] 3.15774647902944E+05
+ [a.u.] -> [kJ/mol] 2.62549961709828E+03
+ [a.u.] -> [kcal/mol] 6.27509468713739E+02
+ [a.u.] -> [Pa] 2.94210107994716E+13
+ [a.u.] -> [bar] 2.94210107994716E+08
+ [a.u.] -> [atm] 2.90362800883016E+08
+ [a.u.] -> [eV] 2.72113838565563E+01
+ [a.u.] -> [Hz] 6.57968392072181E+15
+ [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
+ [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
+
+
+ CELL_TOP| Volume [angstrom^3]: 160.165
+ CELL_TOP| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
+ CELL_TOP| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
+ CELL_TOP| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
+ CELL_TOP| Angle (b,c), alpha [degree]: 90.000
+ CELL_TOP| Angle (a,c), beta [degree]: 90.000
+ CELL_TOP| Angle (a,b), gamma [degree]: 90.000
+ CELL_TOP| Numerically orthorhombic: YES
+
+
+ SUBCELL GRID INFO FOR THE NONBONDED NEIGHBOR LISTS
+
+ NUMBER OF SUBCELLS :: 2 2 2
+ NUMBER OF PERIODIC IMAGES :: 1 1 1
+ NUMBER OF INTERACTING SUBCELLS :: 2 2 2
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ CELL| Volume [angstrom^3]: 160.165
+ CELL| Vector a [angstrom]: 5.431 0.000 0.000 |a| = 5.431
+ CELL| Vector b [angstrom]: 0.000 5.431 0.000 |b| = 5.431
+ CELL| Vector c [angstrom]: 0.000 0.000 5.431 |c| = 5.431
+ CELL| Angle (b,c), alpha [degree]: 90.000
+ CELL| Angle (a,c), beta [degree]: 90.000
+ CELL| Angle (a,b), gamma [degree]: 90.000
+ CELL| Numerically orthorhombic: YES
+
+ CELL_REF| Volume [angstrom^3]: 160.165
+ CELL_REF| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
+ CELL_REF| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
+ CELL_REF| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
+ CELL_REF| Angle (b,c), alpha [degree]: 90.000
+ CELL_REF| Angle (a,c), beta [degree]: 90.000
+ CELL_REF| Angle (a,b), gamma [degree]: 90.000
+ CELL_REF| Numerically orthorhombic: YES
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+ RADII: ORBITAL BASIS in angstrom Kind Label Radius OCE Radius
+ 1 Si 7.289139 7.289139
+
+ RADII: SHELL SETS OF ORBITAL BASIS in angstrom Kind Label Set Radius
+ 1 Si 1 7.289139
+ 2 3.018919
+
+ RADII: PRIMITIVE GAUSSIANS OF ORBITAL BASIS in anKindomLabel Set Radius
+ 1 Si 1 1.540830
+ 2.581331
+ 4.306488
+ 7.289139
+ 1 Si 2 3.018919
+
+ RADII: GEMINAL BASIS in angstrom Kind Label Radius
+ 1 Si no basis
+
+ RADII: SHELL SETS OF GEMINAL BASIS in angstrom Kind Label Set Radius
+ 1 Si no basis
+
+ RADII: PRIMITIVE GEMINALS OF GEMINAL BASIS in angKindm Label Set Radius
+ 1 Si no basis
+
+ RADII: AUXILLIARY BASIS in angstrom Kind Label Radius OCE Radius
+ 1 Si no basis
+
+ RADII: SHELL SETS OF AUXILLIARY BASIS in angstromKind Label Set Radius
+ 1 Si no basis
+
+ RADII: PRIMITIVE GAUSSIANS OF AUXILLIARY BASIS inKindstLabel Set Radius
+ 1 Si no basis
+
+ RADII: LOCAL RI BASIS in angstrom Kind Label Radius OCE Radius
+ 1 Si no basis
+
+ RADII: SHELL SETS OF LOCAL RI BASIS in angstrom Kind Label Set Radius
+ 1 Si no basis
+
+ RADII: PRIMITIVE GAUSSIANS OF LOCAL RI BASIS in aKindroLabel Set Radius
+ 1 Si no basis
+
+ RADII: CORE CHARGE DISTRIBUTIONS in angstrom Kind Label Radius
+ 1 Si 1.764766
+
+ RADII: LOCAL PART OF GTH/ELP PP in angstrom Kind Label Radius
+ 1 Si 0.845813
+
+ RADII: NON-LOCAL PART OF GTH PP in angstrom Kind Label Radius
+ 1 Si 1.379482
+
+ RADII: ONE CENTER PROJECTORS in angstrom Kind Label Radius
+
+ DISTRIBUTION OF THE MOLECULES Process Number of molecules
+ 0 8
+ Sum 8
+
+ Process Kind Local molecules (global indices)
+ 0 1 1
+ 2 2
+ 3 3
+ 4 4
+ 5 5
+ 6 6
+ 7 7
+ 8 8
+
+ DISTRIBUTION OF THE PARTICLES Process Number of particles
+ 0 8
+ Sum 8
+
+ Process Kind Local particles (global indices)
+ 0 1 1 2 3 4 5 6 7 8
+
+ DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
+ DFT| Multiplicity 1
+ DFT| Number of spin states 1
+ DFT| Charge 0
+ DFT| Self-interaction correction (SIC) NO
+ DFT| Cutoffs: density 1.000000E-10
+ DFT| gradient 1.000000E-10
+ DFT| tau 1.000000E-10
+ DFT| cutoff_smoothing_range 0.000000E+00
+ DFT| XC density smoothing NONE
+ DFT| XC derivatives PW
+ FUNCTIONAL| ROUTINE=NEW
+ FUNCTIONAL| PADE:
+ FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
+
+ QS| Method: GPW
+ QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
+ QS| Number of grid levels: 4
+ QS| Density cutoff [a.u.]: 150.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level 150.0
+ QS| 2) grid level 50.0
+ QS| 3) grid level 16.7
+ QS| 4) grid level 5.6
+ QS| Grid level progression factor: 3.0
+ QS| Relative density cutoff [a.u.]: 30.0
+ QS| Consistent realspace mapping and integration
+ QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
+ QS| eps_filter_matrix: 0.0E+00
+ QS| eps_core_charge: 1.0E-12
+ QS| eps_rho_gspace: 1.0E-10
+ QS| eps_rho_rspace: 1.0E-10
+ QS| eps_gvg_rspace: 1.0E-05
+ QS| eps_ppl: 1.0E-02
+ QS| eps_ppnl: 1.0E-07
+
+
+ ATOMIC KIND INFORMATION
+
+ 1. Atomic kind: Si Number of atoms: 8
+
+ Orbital Basis Set DZVP-GTH-PADE
+
+ Number of orbital shell sets: 2
+ Number of orbital shells: 5
+ Number of primitive Cartesian functions: 5
+ Number of Cartesian basis functions: 14
+ Number of spherical basis functions: 13
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 3s 1.203242 0.269412
+ 0.468841 -0.102290
+ 0.167986 -0.147195
+ 0.057562 -0.015996
+
+ 1 2 4s 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.083755
+
+ 1 3 4px 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+ 1 3 4py 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+ 1 3 4pz 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+
+ 1 4 5px 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+ 1 4 5py 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+ 1 4 5pz 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+
+ 2 1 3dx2 0.450000 0.406941
+ 2 1 3dxy 0.450000 0.704842
+ 2 1 3dxz 0.450000 0.704842
+ 2 1 3dy2 0.450000 0.406941
+ 2 1 3dyz 0.450000 0.704842
+ 2 1 3dz2 0.450000 0.406941
+
+ Potential information for GTH-PADE-q4
+
+ Description: Goedecker-Teter-Hutter pseudopotential
+ Goedecker et al., PRB 54, 1703 (1996)
+ Hartwigsen et al., PRB 58, 3641 (1998)
+ Krack, TCA 114, 145 (2005)
+
+ Gaussian exponent of the core charge distribution: 2.582645
+ Electronic configuration (s p d ...): 2 2
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.440000 -7.336103
+
+ Parameters of the non-local part of the GTH pseudopotential:
+
+ l r(l) h(i,j,l)
+
+ 0 0.422738 5.906928 -1.261894
+ -1.261894 3.258196
+ 1 0.484278 2.727013
+
+
+ MOLECULE KIND INFORMATION
+
+
+ All atoms are their own molecule, skipping detailed information
+
+
+ TOTAL NUMBERS AND MAXIMUM NUMBERS
+
+ Total number of - Atomic kinds: 1
+ - Atoms: 8
+ - Shell sets: 16
+ - Shells: 40
+ - Primitive Cartesian functions: 40
+ - Cartesian basis functions: 112
+ - Spherical basis functions: 104
+
+ Maximum angular momentum of- Orbital basis functions: 2
+ - Local part of the GTH pseudopotential: 0
+ - Non-local part of the GTH pseudopotential: 2
+
+
+ MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
+
+ Atom Kind Element X Y Z Z(eff) Mass
+
+ 1 1 Si 14 0.000000 0.000000 0.000000 4.00 28.0855
+ 2 1 Si 14 0.000000 2.715349 2.715349 4.00 28.0855
+ 3 1 Si 14 2.715349 2.715349 0.000000 4.00 28.0855
+ 4 1 Si 14 2.715349 0.000000 2.715349 4.00 28.0855
+ 5 1 Si 14 4.073023 1.357674 4.073023 4.00 28.0855
+ 6 1 Si 14 1.357674 1.357674 1.357674 4.00 28.0855
+ 7 1 Si 14 1.357674 4.073023 4.073023 4.00 28.0855
+ 8 1 Si 14 4.073023 4.073023 1.357674 4.00 28.0855
+
+
+
+ REQUESTED STRUCTURE DATA
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 300
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-07
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: BROYDEN_MIXING
+ charge density mixing in g-space
+ --------------------------------------------------------
+ No outer SCF
+
+ PW_GRID| Information for grid number 1
+ 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 2
+ 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 3
+ 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 4
+ 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 1
+ 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 2
+ 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 3
+ 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 4
+ 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 PARTICLES (ROWS)
+ Process row Number of particles Number of matrix rows
+ 0 8 -1
+ Sum 8 -1
+
+ DISTRIBUTION OF THE PARTICLES (COLUMNS)
+ Process col Number of particles Number of matrix columns
+ 0 8 -1
+ Sum 8 -1
+
+ <distribution_2d> { id_nr= 1 ref_count= 1,
+ n_row_distribution= 8,
+ row_distribution= ( 0, 0, 0, 0, 0, 0, 0, 0,),
+ n_col_distribution= 8,
+ col_distribution= ( 0, 0, 0, 0, 0, 0, 0, 0,),
+ n_local_rows= ( 8,),
+ local_rows=(
+( 1, 2, 3, 4, 5,
+ 6, 7, 8 )
+ ),
+ n_local_cols= ( 8,),
+ local_cols=(
+( 1, 2, 3, 4, 5,
+ 6, 7, 8 )
+ ),
+ blacs_env= group= 0, ref_count= 5,
+ mepos=( 0, 0),
+ num_pe=( 1, 1),
+ blacs2mpi= 0
+ para_env=<cp_para_env id= 0>,
+ my_pid= 0, n_pid= 1 }
+ }
+
+ 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
+
+ Extrapolation method: initial_guess
+
+ Atomic guess: The first density matrix is obtained in terms of atomic orbitals
+ and electronic configurations assigned to each atomic kind
+
+ Guess for atomic kind: Si
+
+ Electronic structure
+ Total number of core electrons 10.00
+ Total number of valence electrons 4.00
+ Total number of electrons 14.00
+ Multiplicity not specified
+ S [ 2.00 2.00] 2.00
+ P [ 6.00] 2.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 0.191310 -3.618313869735
+ 2 0.731569E-01 -3.691159009622
+ 3 0.405574E-02 -3.699900512584
+ 4 0.328704E-02 -3.699908407293
+ 5 0.320845E-02 -3.699909118998
+ 6 0.316809E-02 -3.699909477757
+ 7 0.331859E-05 -3.699923449535
+ 8 0.110258E-06 -3.699923449550
+
+ Energy components [Hartree] Total Energy :: -3.699923449550
+ Band Energy :: -1.012729790251
+ Kinetic Energy :: 1.397012768229
+ Potential Energy :: -5.096936217779
+ Virial (-V/T) :: 3.648453567279
+ Core Energy :: -5.703543362687
+ XC Energy :: -0.980691562795
+ Coulomb Energy :: 2.984311475932
+ Total Pseudopotential Energy :: -7.145739758818
+ Local Pseudopotential Energy :: -7.987908627736
+ Nonlocal Pseudopotential Energy :: 0.842168868918
+ Confinement :: 0.451836279031
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 2.000 -0.378230 -10.292155
+
+ 1 1 2.000 -0.128135 -3.486734
+
+ Re-scaling the density matrix to get the right number of electrons
+ # Electrons Trace(P) Scaling factor
+ 32 31.129 1.028
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999982 0.0000000018
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000043
+ Total charge density g-space grids: -0.0000000043
+
+
+ Core Hamiltonian energy: 17.2606520455
+ Hartree energy: 42.0267986132
+ Exchange-correlation energy: -9.4555961214
+ Coulomb (electron-electron) energy: 1.8994070931
+ Maximum deviation from MO S-orthonormality 0.1000E+01
+ Minimum/Maximum MO magnitude 0.0000E+00 0.0000E+00
+ 1 NoMix/Diag. 0.40E+00 0.9 0.75558724 -32.2320848878 -3.22E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999956 0.0000000044
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000017
+ Total charge density g-space grids: -0.0000000017
+
+
+ Core Hamiltonian energy: 18.3474682194
+ Hartree energy: 42.1175796106
+ Exchange-correlation energy: -9.5429219531
+ Coulomb (electron-electron) energy: 2.1318687193
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.6228E+00 0.1890E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.05667976 -31.1418135481 1.09E+00
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999907 0.0000000093
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000033
+ Total charge density g-space grids: 0.0000000033
+
+
+ Core Hamiltonian energy: 18.2312708091
+ Hartree energy: 42.3503780825
+ Exchange-correlation energy: -9.7151098081
+ Coulomb (electron-electron) energy: 2.5340985498
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5994E+00 0.2050E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.09691469 -31.1974003416 -5.56E-02
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999897 0.0000000103
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000042
+ Total charge density g-space grids: 0.0000000042
+
+
+ Core Hamiltonian energy: 18.0592667329
+ Hartree energy: 42.3803701993
+ Exchange-correlation energy: -9.7135449111
+ Coulomb (electron-electron) energy: 2.5282191572
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5666E+00 0.2348E+01
+ 4 Broy./Diag. 0.40E+00 1.4 0.00245608 -31.3378474040 -1.40E-01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999888 0.0000000112
+ 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: 18.0647145020
+ Hartree energy: 42.4121545902
+ Exchange-correlation energy: -9.7138951069
+ Coulomb (electron-electron) energy: 2.5264107289
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5678E+00 0.2340E+01
+ 5 Broy./Diag. 0.40E+00 1.4 0.00235460 -31.3009654398 3.69E-02
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999888 0.0000000112
+ 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: 18.0687450544
+ Hartree energy: 42.4120460503
+ Exchange-correlation energy: -9.7140675731
+ Coulomb (electron-electron) energy: 2.5267629790
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 6 Broy./Diag. 0.40E+00 1.4 0.00007565 -31.2972158934 3.75E-03
+
+ 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: 0.0000000050
+ Total charge density g-space grids: 0.0000000050
+
+
+ Core Hamiltonian energy: 18.0686754393
+ Hartree energy: 42.4117950535
+ Exchange-correlation energy: -9.7142604426
+ Coulomb (electron-electron) energy: 2.5271673228
+ 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 1.4 0.00009004 -31.2977293749 -5.13E-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: 18.0685872217
+ Hartree energy: 42.4117665962
+ Exchange-correlation energy: -9.7142598092
+ Coulomb (electron-electron) energy: 2.5271694810
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 1.4 0.00000186 -31.2978454163 -1.16E-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: 18.0685858541
+ Hartree energy: 42.4117283490
+ Exchange-correlation energy: -9.7142583272
+ 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
+
+ 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: 18.0685842971
+ Hartree energy: 42.4117282458
+ Exchange-correlation energy: -9.7142583232
+ 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
+
+ *** SCF run converged in 10 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: 18.06858429706012
+ Hartree energy: 42.41172824581675
+ Exchange-correlation energy: -9.71425832315954
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717113991578
+
+ Total energy: -31.29788520535767
+
+ 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: 13.31525592466418
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 11:17:16 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] [ 0.00000000 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: 18.0685842936
+ Hartree energy: 42.4117280752
+ Exchange-correlation energy: -9.7142583166
+ Coulomb (electron-electron) energy: 2.5271711387
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.000000 -0.000000 -0.000000
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic 0.000000 0.000000 0.000000
+ 1 1 gth_ppl -0.000000 -0.000000 -0.000000
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl 0.000000 0.000000 0.000000
+ 1 1 core_overlap -0.000000 -0.000000 -0.000000
+ 1 1 rho_core -0.000000 -0.000000 -0.000000
+ 1 1 rho_elec -0.000000 -0.000000 -0.000000
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.000000 -0.000000 -0.000000
+
+ 2 1 overlap 0.000000 -0.000000 -0.000000
+ 2 1 overlap_admm 0.000000 0.000000 0.000000
+ 2 1 kinetic -0.000000 -0.000000 -0.000000
+ 2 1 gth_ppl 0.000000 0.000000 0.000000
+ 2 1 gth_nlcc 0.000000 0.000000 0.000000
+ 2 1 gth_ppnl -0.000000 -0.000000 -0.000000
+ 2 1 core_overlap 0.000000 -0.000000 -0.000000
+ 2 1 rho_core -0.000000 0.000000 0.000000
+ 2 1 rho_elec 0.000000 0.000000 0.000000
+ 2 1 rho_lri_el 0.000000 0.000000 0.000000
+ 2 1 ch_pulay 0.000000 0.000000 0.000000
+ 2 1 dispersion 0.000000 0.000000 0.000000
+ 2 1 other 0.000000 0.000000 0.000000
+ 2 1 fock_4c 0.000000 0.000000 0.000000
+ 2 1 hfx_ri 0.000000 0.000000 0.000000
+ 2 1 ehrenfest 0.000000 0.000000 0.000000
+ 2 1 efield 0.000000 0.000000 0.000000
+ 2 1 eev 0.000000 0.000000 0.000000
+ 2 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 1 mp2_sep 0.000000 0.000000 0.000000
+ 2 1 total -0.000000 -0.000000 -0.000000
+
+ 3 1 overlap -0.000000 -0.000000 0.000000
+ 3 1 overlap_admm 0.000000 0.000000 0.000000
+ 3 1 kinetic -0.000000 0.000000 -0.000000
+ 3 1 gth_ppl 0.000000 0.000000 0.000000
+ 3 1 gth_nlcc 0.000000 0.000000 0.000000
+ 3 1 gth_ppnl -0.000000 -0.000000 -0.000000
+ 3 1 core_overlap -0.000000 -0.000000 0.000000
+ 3 1 rho_core 0.000000 0.000000 -0.000000
+ 3 1 rho_elec 0.000000 -0.000000 0.000000
+ 3 1 rho_lri_el 0.000000 0.000000 0.000000
+ 3 1 ch_pulay 0.000000 0.000000 0.000000
+ 3 1 dispersion 0.000000 0.000000 0.000000
+ 3 1 other 0.000000 0.000000 0.000000
+ 3 1 fock_4c 0.000000 0.000000 0.000000
+ 3 1 hfx_ri 0.000000 0.000000 0.000000
+ 3 1 ehrenfest 0.000000 0.000000 0.000000
+ 3 1 efield 0.000000 0.000000 0.000000
+ 3 1 eev 0.000000 0.000000 0.000000
+ 3 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 1 mp2_sep 0.000000 0.000000 0.000000
+ 3 1 total -0.000000 -0.000000 -0.000000
+
+ 4 1 overlap -0.000000 0.000000 -0.000000
+ 4 1 overlap_admm 0.000000 0.000000 0.000000
+ 4 1 kinetic -0.000000 -0.000000 -0.000000
+ 4 1 gth_ppl 0.000000 0.000000 0.000000
+ 4 1 gth_nlcc 0.000000 0.000000 0.000000
+ 4 1 gth_ppnl -0.000000 -0.000000 -0.000000
+ 4 1 core_overlap -0.000000 0.000000 -0.000000
+ 4 1 rho_core 0.000000 -0.000000 0.000000
+ 4 1 rho_elec 0.000000 0.000000 0.000000
+ 4 1 rho_lri_el 0.000000 0.000000 0.000000
+ 4 1 ch_pulay 0.000000 0.000000 0.000000
+ 4 1 dispersion 0.000000 0.000000 0.000000
+ 4 1 other 0.000000 0.000000 0.000000
+ 4 1 fock_4c 0.000000 0.000000 0.000000
+ 4 1 hfx_ri 0.000000 0.000000 0.000000
+ 4 1 ehrenfest 0.000000 0.000000 0.000000
+ 4 1 efield 0.000000 0.000000 0.000000
+ 4 1 eev 0.000000 0.000000 0.000000
+ 4 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 4 1 mp2_sep 0.000000 0.000000 0.000000
+ 4 1 total -0.000000 -0.000000 -0.000000
+
+ 5 1 overlap 0.000000 -0.000000 0.000000
+ 5 1 overlap_admm 0.000000 0.000000 0.000000
+ 5 1 kinetic -0.000000 0.000000 -0.000000
+ 5 1 gth_ppl -0.000000 -0.000000 0.000000
+ 5 1 gth_nlcc 0.000000 0.000000 0.000000
+ 5 1 gth_ppnl 0.000000 0.000000 -0.000000
+ 5 1 core_overlap 0.000000 0.000000 0.000000
+ 5 1 rho_core 0.000000 -0.000000 0.000000
+ 5 1 rho_elec 0.000000 -0.000000 0.000000
+ 5 1 rho_lri_el 0.000000 0.000000 0.000000
+ 5 1 ch_pulay 0.000000 0.000000 0.000000
+ 5 1 dispersion 0.000000 0.000000 0.000000
+ 5 1 other 0.000000 0.000000 0.000000
+ 5 1 fock_4c 0.000000 0.000000 0.000000
+ 5 1 hfx_ri 0.000000 0.000000 0.000000
+ 5 1 ehrenfest 0.000000 0.000000 0.000000
+ 5 1 efield 0.000000 0.000000 0.000000
+ 5 1 eev 0.000000 0.000000 0.000000
+ 5 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 5 1 mp2_sep 0.000000 0.000000 0.000000
+ 5 1 total 0.000000 0.000000 0.000000
+
+ 6 1 overlap -0.000000 -0.000000 -0.000000
+ 6 1 overlap_admm 0.000000 0.000000 0.000000
+ 6 1 kinetic 0.000000 0.000000 0.000000
+ 6 1 gth_ppl -0.000000 -0.000000 -0.000000
+ 6 1 gth_nlcc 0.000000 0.000000 0.000000
+ 6 1 gth_ppnl 0.000000 0.000000 0.000000
+ 6 1 core_overlap 0.000000 0.000000 0.000000
+ 6 1 rho_core -0.000000 -0.000000 -0.000000
+ 6 1 rho_elec -0.000000 -0.000000 -0.000000
+ 6 1 rho_lri_el 0.000000 0.000000 0.000000
+ 6 1 ch_pulay 0.000000 0.000000 0.000000
+ 6 1 dispersion 0.000000 0.000000 0.000000
+ 6 1 other 0.000000 0.000000 0.000000
+ 6 1 fock_4c 0.000000 0.000000 0.000000
+ 6 1 hfx_ri 0.000000 0.000000 0.000000
+ 6 1 ehrenfest 0.000000 0.000000 0.000000
+ 6 1 efield 0.000000 0.000000 0.000000
+ 6 1 eev 0.000000 0.000000 0.000000
+ 6 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 6 1 mp2_sep 0.000000 0.000000 0.000000
+ 6 1 total 0.000000 0.000000 0.000000
+
+ 7 1 overlap 0.000000 0.000000 0.000000
+ 7 1 overlap_admm 0.000000 0.000000 0.000000
+ 7 1 kinetic 0.000000 -0.000000 -0.000000
+ 7 1 gth_ppl -0.000000 0.000000 -0.000000
+ 7 1 gth_nlcc 0.000000 0.000000 0.000000
+ 7 1 gth_ppnl 0.000000 -0.000000 0.000000
+ 7 1 core_overlap 0.000000 0.000000 0.000000
+ 7 1 rho_core -0.000000 0.000000 0.000000
+ 7 1 rho_elec -0.000000 0.000000 0.000000
+ 7 1 rho_lri_el 0.000000 0.000000 0.000000
+ 7 1 ch_pulay 0.000000 0.000000 0.000000
+ 7 1 dispersion 0.000000 0.000000 0.000000
+ 7 1 other 0.000000 0.000000 0.000000
+ 7 1 fock_4c 0.000000 0.000000 0.000000
+ 7 1 hfx_ri 0.000000 0.000000 0.000000
+ 7 1 ehrenfest 0.000000 0.000000 0.000000
+ 7 1 efield 0.000000 0.000000 0.000000
+ 7 1 eev 0.000000 0.000000 0.000000
+ 7 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 7 1 mp2_sep 0.000000 0.000000 0.000000
+ 7 1 total 0.000000 0.000000 0.000000
+
+ 8 1 overlap 0.000000 0.000000 -0.000000
+ 8 1 overlap_admm 0.000000 0.000000 0.000000
+ 8 1 kinetic -0.000000 -0.000000 0.000000
+ 8 1 gth_ppl -0.000000 0.000000 -0.000000
+ 8 1 gth_nlcc 0.000000 0.000000 0.000000
+ 8 1 gth_ppnl 0.000000 -0.000000 0.000000
+ 8 1 core_overlap 0.000000 0.000000 0.000000
+ 8 1 rho_core 0.000000 0.000000 -0.000000
+ 8 1 rho_elec 0.000000 0.000000 0.000000
+ 8 1 rho_lri_el 0.000000 0.000000 0.000000
+ 8 1 ch_pulay 0.000000 0.000000 0.000000
+ 8 1 dispersion 0.000000 0.000000 0.000000
+ 8 1 other 0.000000 0.000000 0.000000
+ 8 1 fock_4c 0.000000 0.000000 0.000000
+ 8 1 hfx_ri 0.000000 0.000000 0.000000
+ 8 1 ehrenfest 0.000000 0.000000 0.000000
+ 8 1 efield 0.000000 0.000000 0.000000
+ 8 1 eev 0.000000 0.000000 0.000000
+ 8 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 8 1 mp2_sep 0.000000 0.000000 0.000000
+ 8 1 total 0.000000 0.000000 0.000000
+
+ Sum of total 0.000000 0.000000 0.000000
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885372811063
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Si 0.00000000 0.00000000 0.00000000
+ 2 1 Si 0.00000000 0.00000001 0.00000001
+ 3 1 Si 0.00000001 0.00000001 0.00000000
+ 4 1 Si 0.00000001 0.00000000 0.00000001
+ 5 1 Si -0.00000001 -0.00000001 -0.00000001
+ 6 1 Si -0.00000001 -0.00000001 -0.00000001
+ 7 1 Si -0.00000001 -0.00000001 -0.00000001
+ 8 1 Si -0.00000001 -0.00000001 -0.00000001
+ SUM OF ATOMIC FORCES -0.00000000 -0.00000000 -0.00000000 0.00000000
+
+
+ *************************************************************************
+ *** 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 ***
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 29 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
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- 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
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ 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
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ 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
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-04-21 11:17:18.146
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 9923
+ **** ** ******* ** 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/errors/unknown_input_section_parameter/si_bulk8.inp b/test/unittests/cp2k_2.6.2/errors/unknown_input_section_parameter/si_bulk8.inp
new file mode 100644
index 0000000..27ab810
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/errors/unknown_input_section_parameter/si_bulk8.inp
@@ -0,0 +1,63 @@
+&GLOBAL
+ PROJECT Si_bulk8
+ RUN_TYPE ENERGY_FORCE
+ PRINT_LEVEL HIGH
+&END GLOBAL
+&FORCE_EVAL
+ METHOD Quickstep
+ &SUBSYS
+ &KIND Si
+ ELEMENT Si
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q4
+ &END KIND
+ &CELL NOTHERE
+ A 5.430697500 0.000000000 0.000000000
+ B 0.000000000 5.430697500 0.000000000
+ C 0.000000000 0.000000000 5.430697500
+ &END CELL
+ &COORD
+ Si 0.000000000 0.000000000 0.000000000
+ Si 0.000000000 2.715348700 2.715348700
+ Si 2.715348700 2.715348700 0.000000000
+ Si 2.715348700 0.000000000 2.715348700
+ Si 4.073023100 1.357674400 4.073023100
+ Si 1.357674400 1.357674400 1.357674400
+ Si 1.357674400 4.073023100 4.073023100
+ Si 4.073023100 4.073023100 1.357674400
+ &END COORD
+ &END SUBSYS
+ &DFT
+ BASIS_SET_FILE_NAME ../BASIS_SET
+ POTENTIAL_FILE_NAME ../GTH_POTENTIALS
+ &QS
+ EPS_DEFAULT 1.0E-10
+ &END QS
+ &MGRID
+ NGRIDS 4
+ CUTOFF 300
+ REL_CUTOFF 60
+ &END MGRID
+ &XC
+ &XC_FUNCTIONAL PADE
+ &END XC_FUNCTIONAL
+ &END XC
+ &SCF
+ SCF_GUESS ATOMIC
+ EPS_SCF 1.0E-7
+ MAX_SCF 300
+ &DIAGONALIZATION ON
+ ALGORITHM STANDARD
+ &END DIAGONALIZATION
+ &MIXING T
+ METHOD BROYDEN_MIXING
+ ALPHA 0.4
+ NBROYDEN 8
+ &END MIXING
+ &END SCF
+ &END DFT
+ &PRINT
+ &FORCES ON
+ &END FORCES
+ &END PRINT
+&END FORCE_EVAL
diff --git a/test/unittests/cp2k_2.6.2/errors/unknown_input_section_parameter/unittest.out b/test/unittests/cp2k_2.6.2/errors/unknown_input_section_parameter/unittest.out
new file mode 100644
index 0000000..4151540
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/errors/unknown_input_section_parameter/unittest.out
@@ -0,0 +1,1204 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2016-04-21 11:16:59.995
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 9923
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/energy_force
+
+ CP2K| version string: CP2K version 2.4.1
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name si_bulk8.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../GTH_POTENTIALS
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name Si_bulk8
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type ENERGY_FORCE
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level HIGH
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 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
+
+
+ *** Fundamental physical constants (SI units) ***
+
+ *** Literature: B. J. Mohr and B. N. Taylor,
+ *** CODATA recommended values of the fundamental physical
+ *** constants: 2006, Web Version 5.1
+ *** http://physics.nist.gov/constants
+
+ Speed of light in vacuum [m/s] 2.99792458000000E+08
+ Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
+ Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
+ Planck constant (h) [J*s] 6.62606896000000E-34
+ Planck constant (h-bar) [J*s] 1.05457162825177E-34
+ Elementary charge [C] 1.60217648700000E-19
+ Electron mass [kg] 9.10938215000000E-31
+ Electron g factor [ ] -2.00231930436220E+00
+ Proton mass [kg] 1.67262163700000E-27
+ Fine-structure constant 7.29735253760000E-03
+ Rydberg constant [1/m] 1.09737315685270E+07
+ Avogadro constant [1/mol] 6.02214179000000E+23
+ Boltzmann constant [J/K] 1.38065040000000E-23
+ Atomic mass unit [kg] 1.66053878200000E-27
+ Bohr radius [m] 5.29177208590000E-11
+
+ *** Conversion factors ***
+
+ [u] -> [a.u.] 1.82288848426455E+03
+ [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
+ [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
+ [a.u.] -> [s] 2.41888432650478E-17
+ [a.u.] -> [fs] 2.41888432650478E-02
+ [a.u.] -> [J] 4.35974393937059E-18
+ [a.u.] -> [N] 8.23872205491840E-08
+ [a.u.] -> [K] 3.15774647902944E+05
+ [a.u.] -> [kJ/mol] 2.62549961709828E+03
+ [a.u.] -> [kcal/mol] 6.27509468713739E+02
+ [a.u.] -> [Pa] 2.94210107994716E+13
+ [a.u.] -> [bar] 2.94210107994716E+08
+ [a.u.] -> [atm] 2.90362800883016E+08
+ [a.u.] -> [eV] 2.72113838565563E+01
+ [a.u.] -> [Hz] 6.57968392072181E+15
+ [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
+ [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
+
+
+ CELL_TOP| Volume [angstrom^3]: 160.165
+ CELL_TOP| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
+ CELL_TOP| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
+ CELL_TOP| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
+ CELL_TOP| Angle (b,c), alpha [degree]: 90.000
+ CELL_TOP| Angle (a,c), beta [degree]: 90.000
+ CELL_TOP| Angle (a,b), gamma [degree]: 90.000
+ CELL_TOP| Numerically orthorhombic: YES
+
+
+ SUBCELL GRID INFO FOR THE NONBONDED NEIGHBOR LISTS
+
+ NUMBER OF SUBCELLS :: 2 2 2
+ NUMBER OF PERIODIC IMAGES :: 1 1 1
+ NUMBER OF INTERACTING SUBCELLS :: 2 2 2
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ CELL| Volume [angstrom^3]: 160.165
+ CELL| Vector a [angstrom]: 5.431 0.000 0.000 |a| = 5.431
+ CELL| Vector b [angstrom]: 0.000 5.431 0.000 |b| = 5.431
+ CELL| Vector c [angstrom]: 0.000 0.000 5.431 |c| = 5.431
+ CELL| Angle (b,c), alpha [degree]: 90.000
+ CELL| Angle (a,c), beta [degree]: 90.000
+ CELL| Angle (a,b), gamma [degree]: 90.000
+ CELL| Numerically orthorhombic: YES
+
+ CELL_REF| Volume [angstrom^3]: 160.165
+ CELL_REF| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
+ CELL_REF| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
+ CELL_REF| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
+ CELL_REF| Angle (b,c), alpha [degree]: 90.000
+ CELL_REF| Angle (a,c), beta [degree]: 90.000
+ CELL_REF| Angle (a,b), gamma [degree]: 90.000
+ CELL_REF| Numerically orthorhombic: YES
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+ RADII: ORBITAL BASIS in angstrom Kind Label Radius OCE Radius
+ 1 Si 7.289139 7.289139
+
+ RADII: SHELL SETS OF ORBITAL BASIS in angstrom Kind Label Set Radius
+ 1 Si 1 7.289139
+ 2 3.018919
+
+ RADII: PRIMITIVE GAUSSIANS OF ORBITAL BASIS in anKindomLabel Set Radius
+ 1 Si 1 1.540830
+ 2.581331
+ 4.306488
+ 7.289139
+ 1 Si 2 3.018919
+
+ RADII: GEMINAL BASIS in angstrom Kind Label Radius
+ 1 Si no basis
+
+ RADII: SHELL SETS OF GEMINAL BASIS in angstrom Kind Label Set Radius
+ 1 Si no basis
+
+ RADII: PRIMITIVE GEMINALS OF GEMINAL BASIS in angKindm Label Set Radius
+ 1 Si no basis
+
+ RADII: AUXILLIARY BASIS in angstrom Kind Label Radius OCE Radius
+ 1 Si no basis
+
+ RADII: SHELL SETS OF AUXILLIARY BASIS in angstromKind Label Set Radius
+ 1 Si no basis
+
+ RADII: PRIMITIVE GAUSSIANS OF AUXILLIARY BASIS inKindstLabel Set Radius
+ 1 Si no basis
+
+ RADII: LOCAL RI BASIS in angstrom Kind Label Radius OCE Radius
+ 1 Si no basis
+
+ RADII: SHELL SETS OF LOCAL RI BASIS in angstrom Kind Label Set Radius
+ 1 Si no basis
+
+ RADII: PRIMITIVE GAUSSIANS OF LOCAL RI BASIS in aKindroLabel Set Radius
+ 1 Si no basis
+
+ RADII: CORE CHARGE DISTRIBUTIONS in angstrom Kind Label Radius
+ 1 Si 1.764766
+
+ RADII: LOCAL PART OF GTH/ELP PP in angstrom Kind Label Radius
+ 1 Si 0.845813
+
+ RADII: NON-LOCAL PART OF GTH PP in angstrom Kind Label Radius
+ 1 Si 1.379482
+
+ RADII: ONE CENTER PROJECTORS in angstrom Kind Label Radius
+
+ DISTRIBUTION OF THE MOLECULES Process Number of molecules
+ 0 8
+ Sum 8
+
+ Process Kind Local molecules (global indices)
+ 0 1 1
+ 2 2
+ 3 3
+ 4 4
+ 5 5
+ 6 6
+ 7 7
+ 8 8
+
+ DISTRIBUTION OF THE PARTICLES Process Number of particles
+ 0 8
+ Sum 8
+
+ Process Kind Local particles (global indices)
+ 0 1 1 2 3 4 5 6 7 8
+
+ DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
+ DFT| Multiplicity 1
+ DFT| Number of spin states 1
+ DFT| Charge 0
+ DFT| Self-interaction correction (SIC) NO
+ DFT| Cutoffs: density 1.000000E-10
+ DFT| gradient 1.000000E-10
+ DFT| tau 1.000000E-10
+ DFT| cutoff_smoothing_range 0.000000E+00
+ DFT| XC density smoothing NONE
+ DFT| XC derivatives PW
+ FUNCTIONAL| ROUTINE=NEW
+ FUNCTIONAL| PADE:
+ FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
+
+ QS| Method: GPW
+ QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
+ QS| Number of grid levels: 4
+ QS| Density cutoff [a.u.]: 150.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level 150.0
+ QS| 2) grid level 50.0
+ QS| 3) grid level 16.7
+ QS| 4) grid level 5.6
+ QS| Grid level progression factor: 3.0
+ QS| Relative density cutoff [a.u.]: 30.0
+ QS| Consistent realspace mapping and integration
+ QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
+ QS| eps_filter_matrix: 0.0E+00
+ QS| eps_core_charge: 1.0E-12
+ QS| eps_rho_gspace: 1.0E-10
+ QS| eps_rho_rspace: 1.0E-10
+ QS| eps_gvg_rspace: 1.0E-05
+ QS| eps_ppl: 1.0E-02
+ QS| eps_ppnl: 1.0E-07
+
+
+ ATOMIC KIND INFORMATION
+
+ 1. Atomic kind: Si Number of atoms: 8
+
+ Orbital Basis Set DZVP-GTH-PADE
+
+ Number of orbital shell sets: 2
+ Number of orbital shells: 5
+ Number of primitive Cartesian functions: 5
+ Number of Cartesian basis functions: 14
+ Number of spherical basis functions: 13
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 3s 1.203242 0.269412
+ 0.468841 -0.102290
+ 0.167986 -0.147195
+ 0.057562 -0.015996
+
+ 1 2 4s 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.083755
+
+ 1 3 4px 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+ 1 3 4py 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+ 1 3 4pz 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+
+ 1 4 5px 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+ 1 4 5py 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+ 1 4 5pz 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+
+ 2 1 3dx2 0.450000 0.406941
+ 2 1 3dxy 0.450000 0.704842
+ 2 1 3dxz 0.450000 0.704842
+ 2 1 3dy2 0.450000 0.406941
+ 2 1 3dyz 0.450000 0.704842
+ 2 1 3dz2 0.450000 0.406941
+
+ Potential information for GTH-PADE-q4
+
+ Description: Goedecker-Teter-Hutter pseudopotential
+ Goedecker et al., PRB 54, 1703 (1996)
+ Hartwigsen et al., PRB 58, 3641 (1998)
+ Krack, TCA 114, 145 (2005)
+
+ Gaussian exponent of the core charge distribution: 2.582645
+ Electronic configuration (s p d ...): 2 2
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.440000 -7.336103
+
+ Parameters of the non-local part of the GTH pseudopotential:
+
+ l r(l) h(i,j,l)
+
+ 0 0.422738 5.906928 -1.261894
+ -1.261894 3.258196
+ 1 0.484278 2.727013
+
+
+ MOLECULE KIND INFORMATION
+
+
+ All atoms are their own molecule, skipping detailed information
+
+
+ TOTAL NUMBERS AND MAXIMUM NUMBERS
+
+ Total number of - Atomic kinds: 1
+ - Atoms: 8
+ - Shell sets: 16
+ - Shells: 40
+ - Primitive Cartesian functions: 40
+ - Cartesian basis functions: 112
+ - Spherical basis functions: 104
+
+ Maximum angular momentum of- Orbital basis functions: 2
+ - Local part of the GTH pseudopotential: 0
+ - Non-local part of the GTH pseudopotential: 2
+
+
+ MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
+
+ Atom Kind Element X Y Z Z(eff) Mass
+
+ 1 1 Si 14 0.000000 0.000000 0.000000 4.00 28.0855
+ 2 1 Si 14 0.000000 2.715349 2.715349 4.00 28.0855
+ 3 1 Si 14 2.715349 2.715349 0.000000 4.00 28.0855
+ 4 1 Si 14 2.715349 0.000000 2.715349 4.00 28.0855
+ 5 1 Si 14 4.073023 1.357674 4.073023 4.00 28.0855
+ 6 1 Si 14 1.357674 1.357674 1.357674 4.00 28.0855
+ 7 1 Si 14 1.357674 4.073023 4.073023 4.00 28.0855
+ 8 1 Si 14 4.073023 4.073023 1.357674 4.00 28.0855
+
+
+
+ REQUESTED STRUCTURE DATA
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 300
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-07
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: BROYDEN_MIXING
+ charge density mixing in g-space
+ --------------------------------------------------------
+ No outer SCF
+
+ PW_GRID| Information for grid number 1
+ 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 2
+ 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 3
+ 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 4
+ 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 1
+ 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 2
+ 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 3
+ 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 4
+ 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 PARTICLES (ROWS)
+ Process row Number of particles Number of matrix rows
+ 0 8 -1
+ Sum 8 -1
+
+ DISTRIBUTION OF THE PARTICLES (COLUMNS)
+ Process col Number of particles Number of matrix columns
+ 0 8 -1
+ Sum 8 -1
+
+ <distribution_2d> { id_nr= 1 ref_count= 1,
+ n_row_distribution= 8,
+ row_distribution= ( 0, 0, 0, 0, 0, 0, 0, 0,),
+ n_col_distribution= 8,
+ col_distribution= ( 0, 0, 0, 0, 0, 0, 0, 0,),
+ n_local_rows= ( 8,),
+ local_rows=(
+( 1, 2, 3, 4, 5,
+ 6, 7, 8 )
+ ),
+ n_local_cols= ( 8,),
+ local_cols=(
+( 1, 2, 3, 4, 5,
+ 6, 7, 8 )
+ ),
+ blacs_env= group= 0, ref_count= 5,
+ mepos=( 0, 0),
+ num_pe=( 1, 1),
+ blacs2mpi= 0
+ para_env=<cp_para_env id= 0>,
+ my_pid= 0, n_pid= 1 }
+ }
+
+ 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
+
+ Extrapolation method: initial_guess
+
+ Atomic guess: The first density matrix is obtained in terms of atomic orbitals
+ and electronic configurations assigned to each atomic kind
+
+ Guess for atomic kind: Si
+
+ Electronic structure
+ Total number of core electrons 10.00
+ Total number of valence electrons 4.00
+ Total number of electrons 14.00
+ Multiplicity not specified
+ S [ 2.00 2.00] 2.00
+ P [ 6.00] 2.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 0.191310 -3.618313869735
+ 2 0.731569E-01 -3.691159009622
+ 3 0.405574E-02 -3.699900512584
+ 4 0.328704E-02 -3.699908407293
+ 5 0.320845E-02 -3.699909118998
+ 6 0.316809E-02 -3.699909477757
+ 7 0.331859E-05 -3.699923449535
+ 8 0.110258E-06 -3.699923449550
+
+ Energy components [Hartree] Total Energy :: -3.699923449550
+ Band Energy :: -1.012729790251
+ Kinetic Energy :: 1.397012768229
+ Potential Energy :: -5.096936217779
+ Virial (-V/T) :: 3.648453567279
+ Core Energy :: -5.703543362687
+ XC Energy :: -0.980691562795
+ Coulomb Energy :: 2.984311475932
+ Total Pseudopotential Energy :: -7.145739758818
+ Local Pseudopotential Energy :: -7.987908627736
+ Nonlocal Pseudopotential Energy :: 0.842168868918
+ Confinement :: 0.451836279031
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 2.000 -0.378230 -10.292155
+
+ 1 1 2.000 -0.128135 -3.486734
+
+ Re-scaling the density matrix to get the right number of electrons
+ # Electrons Trace(P) Scaling factor
+ 32 31.129 1.028
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999982 0.0000000018
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000043
+ Total charge density g-space grids: -0.0000000043
+
+
+ Core Hamiltonian energy: 17.2606520455
+ Hartree energy: 42.0267986132
+ Exchange-correlation energy: -9.4555961214
+ Coulomb (electron-electron) energy: 1.8994070931
+ Maximum deviation from MO S-orthonormality 0.1000E+01
+ Minimum/Maximum MO magnitude 0.0000E+00 0.0000E+00
+ 1 NoMix/Diag. 0.40E+00 0.9 0.75558724 -32.2320848878 -3.22E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999956 0.0000000044
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000017
+ Total charge density g-space grids: -0.0000000017
+
+
+ Core Hamiltonian energy: 18.3474682194
+ Hartree energy: 42.1175796106
+ Exchange-correlation energy: -9.5429219531
+ Coulomb (electron-electron) energy: 2.1318687193
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.6228E+00 0.1890E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.05667976 -31.1418135481 1.09E+00
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999907 0.0000000093
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000033
+ Total charge density g-space grids: 0.0000000033
+
+
+ Core Hamiltonian energy: 18.2312708091
+ Hartree energy: 42.3503780825
+ Exchange-correlation energy: -9.7151098081
+ Coulomb (electron-electron) energy: 2.5340985498
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5994E+00 0.2050E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.09691469 -31.1974003416 -5.56E-02
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999897 0.0000000103
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000042
+ Total charge density g-space grids: 0.0000000042
+
+
+ Core Hamiltonian energy: 18.0592667329
+ Hartree energy: 42.3803701993
+ Exchange-correlation energy: -9.7135449111
+ Coulomb (electron-electron) energy: 2.5282191572
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5666E+00 0.2348E+01
+ 4 Broy./Diag. 0.40E+00 1.4 0.00245608 -31.3378474040 -1.40E-01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999888 0.0000000112
+ 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: 18.0647145020
+ Hartree energy: 42.4121545902
+ Exchange-correlation energy: -9.7138951069
+ Coulomb (electron-electron) energy: 2.5264107289
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5678E+00 0.2340E+01
+ 5 Broy./Diag. 0.40E+00 1.4 0.00235460 -31.3009654398 3.69E-02
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999888 0.0000000112
+ 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: 18.0687450544
+ Hartree energy: 42.4120460503
+ Exchange-correlation energy: -9.7140675731
+ Coulomb (electron-electron) energy: 2.5267629790
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 6 Broy./Diag. 0.40E+00 1.4 0.00007565 -31.2972158934 3.75E-03
+
+ 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: 0.0000000050
+ Total charge density g-space grids: 0.0000000050
+
+
+ Core Hamiltonian energy: 18.0686754393
+ Hartree energy: 42.4117950535
+ Exchange-correlation energy: -9.7142604426
+ Coulomb (electron-electron) energy: 2.5271673228
+ 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 1.4 0.00009004 -31.2977293749 -5.13E-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: 18.0685872217
+ Hartree energy: 42.4117665962
+ Exchange-correlation energy: -9.7142598092
+ Coulomb (electron-electron) energy: 2.5271694810
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 1.4 0.00000186 -31.2978454163 -1.16E-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: 18.0685858541
+ Hartree energy: 42.4117283490
+ Exchange-correlation energy: -9.7142583272
+ 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
+
+ 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: 18.0685842971
+ Hartree energy: 42.4117282458
+ Exchange-correlation energy: -9.7142583232
+ 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
+
+ *** SCF run converged in 10 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: 18.06858429706012
+ Hartree energy: 42.41172824581675
+ Exchange-correlation energy: -9.71425832315954
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717113991578
+
+ Total energy: -31.29788520535767
+
+ 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: 13.31525592466418
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 11:17:16 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] [ 0.00000000 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: 18.0685842936
+ Hartree energy: 42.4117280752
+ Exchange-correlation energy: -9.7142583166
+ Coulomb (electron-electron) energy: 2.5271711387
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.000000 -0.000000 -0.000000
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic 0.000000 0.000000 0.000000
+ 1 1 gth_ppl -0.000000 -0.000000 -0.000000
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl 0.000000 0.000000 0.000000
+ 1 1 core_overlap -0.000000 -0.000000 -0.000000
+ 1 1 rho_core -0.000000 -0.000000 -0.000000
+ 1 1 rho_elec -0.000000 -0.000000 -0.000000
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.000000 -0.000000 -0.000000
+
+ 2 1 overlap 0.000000 -0.000000 -0.000000
+ 2 1 overlap_admm 0.000000 0.000000 0.000000
+ 2 1 kinetic -0.000000 -0.000000 -0.000000
+ 2 1 gth_ppl 0.000000 0.000000 0.000000
+ 2 1 gth_nlcc 0.000000 0.000000 0.000000
+ 2 1 gth_ppnl -0.000000 -0.000000 -0.000000
+ 2 1 core_overlap 0.000000 -0.000000 -0.000000
+ 2 1 rho_core -0.000000 0.000000 0.000000
+ 2 1 rho_elec 0.000000 0.000000 0.000000
+ 2 1 rho_lri_el 0.000000 0.000000 0.000000
+ 2 1 ch_pulay 0.000000 0.000000 0.000000
+ 2 1 dispersion 0.000000 0.000000 0.000000
+ 2 1 other 0.000000 0.000000 0.000000
+ 2 1 fock_4c 0.000000 0.000000 0.000000
+ 2 1 hfx_ri 0.000000 0.000000 0.000000
+ 2 1 ehrenfest 0.000000 0.000000 0.000000
+ 2 1 efield 0.000000 0.000000 0.000000
+ 2 1 eev 0.000000 0.000000 0.000000
+ 2 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 1 mp2_sep 0.000000 0.000000 0.000000
+ 2 1 total -0.000000 -0.000000 -0.000000
+
+ 3 1 overlap -0.000000 -0.000000 0.000000
+ 3 1 overlap_admm 0.000000 0.000000 0.000000
+ 3 1 kinetic -0.000000 0.000000 -0.000000
+ 3 1 gth_ppl 0.000000 0.000000 0.000000
+ 3 1 gth_nlcc 0.000000 0.000000 0.000000
+ 3 1 gth_ppnl -0.000000 -0.000000 -0.000000
+ 3 1 core_overlap -0.000000 -0.000000 0.000000
+ 3 1 rho_core 0.000000 0.000000 -0.000000
+ 3 1 rho_elec 0.000000 -0.000000 0.000000
+ 3 1 rho_lri_el 0.000000 0.000000 0.000000
+ 3 1 ch_pulay 0.000000 0.000000 0.000000
+ 3 1 dispersion 0.000000 0.000000 0.000000
+ 3 1 other 0.000000 0.000000 0.000000
+ 3 1 fock_4c 0.000000 0.000000 0.000000
+ 3 1 hfx_ri 0.000000 0.000000 0.000000
+ 3 1 ehrenfest 0.000000 0.000000 0.000000
+ 3 1 efield 0.000000 0.000000 0.000000
+ 3 1 eev 0.000000 0.000000 0.000000
+ 3 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 1 mp2_sep 0.000000 0.000000 0.000000
+ 3 1 total -0.000000 -0.000000 -0.000000
+
+ 4 1 overlap -0.000000 0.000000 -0.000000
+ 4 1 overlap_admm 0.000000 0.000000 0.000000
+ 4 1 kinetic -0.000000 -0.000000 -0.000000
+ 4 1 gth_ppl 0.000000 0.000000 0.000000
+ 4 1 gth_nlcc 0.000000 0.000000 0.000000
+ 4 1 gth_ppnl -0.000000 -0.000000 -0.000000
+ 4 1 core_overlap -0.000000 0.000000 -0.000000
+ 4 1 rho_core 0.000000 -0.000000 0.000000
+ 4 1 rho_elec 0.000000 0.000000 0.000000
+ 4 1 rho_lri_el 0.000000 0.000000 0.000000
+ 4 1 ch_pulay 0.000000 0.000000 0.000000
+ 4 1 dispersion 0.000000 0.000000 0.000000
+ 4 1 other 0.000000 0.000000 0.000000
+ 4 1 fock_4c 0.000000 0.000000 0.000000
+ 4 1 hfx_ri 0.000000 0.000000 0.000000
+ 4 1 ehrenfest 0.000000 0.000000 0.000000
+ 4 1 efield 0.000000 0.000000 0.000000
+ 4 1 eev 0.000000 0.000000 0.000000
+ 4 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 4 1 mp2_sep 0.000000 0.000000 0.000000
+ 4 1 total -0.000000 -0.000000 -0.000000
+
+ 5 1 overlap 0.000000 -0.000000 0.000000
+ 5 1 overlap_admm 0.000000 0.000000 0.000000
+ 5 1 kinetic -0.000000 0.000000 -0.000000
+ 5 1 gth_ppl -0.000000 -0.000000 0.000000
+ 5 1 gth_nlcc 0.000000 0.000000 0.000000
+ 5 1 gth_ppnl 0.000000 0.000000 -0.000000
+ 5 1 core_overlap 0.000000 0.000000 0.000000
+ 5 1 rho_core 0.000000 -0.000000 0.000000
+ 5 1 rho_elec 0.000000 -0.000000 0.000000
+ 5 1 rho_lri_el 0.000000 0.000000 0.000000
+ 5 1 ch_pulay 0.000000 0.000000 0.000000
+ 5 1 dispersion 0.000000 0.000000 0.000000
+ 5 1 other 0.000000 0.000000 0.000000
+ 5 1 fock_4c 0.000000 0.000000 0.000000
+ 5 1 hfx_ri 0.000000 0.000000 0.000000
+ 5 1 ehrenfest 0.000000 0.000000 0.000000
+ 5 1 efield 0.000000 0.000000 0.000000
+ 5 1 eev 0.000000 0.000000 0.000000
+ 5 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 5 1 mp2_sep 0.000000 0.000000 0.000000
+ 5 1 total 0.000000 0.000000 0.000000
+
+ 6 1 overlap -0.000000 -0.000000 -0.000000
+ 6 1 overlap_admm 0.000000 0.000000 0.000000
+ 6 1 kinetic 0.000000 0.000000 0.000000
+ 6 1 gth_ppl -0.000000 -0.000000 -0.000000
+ 6 1 gth_nlcc 0.000000 0.000000 0.000000
+ 6 1 gth_ppnl 0.000000 0.000000 0.000000
+ 6 1 core_overlap 0.000000 0.000000 0.000000
+ 6 1 rho_core -0.000000 -0.000000 -0.000000
+ 6 1 rho_elec -0.000000 -0.000000 -0.000000
+ 6 1 rho_lri_el 0.000000 0.000000 0.000000
+ 6 1 ch_pulay 0.000000 0.000000 0.000000
+ 6 1 dispersion 0.000000 0.000000 0.000000
+ 6 1 other 0.000000 0.000000 0.000000
+ 6 1 fock_4c 0.000000 0.000000 0.000000
+ 6 1 hfx_ri 0.000000 0.000000 0.000000
+ 6 1 ehrenfest 0.000000 0.000000 0.000000
+ 6 1 efield 0.000000 0.000000 0.000000
+ 6 1 eev 0.000000 0.000000 0.000000
+ 6 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 6 1 mp2_sep 0.000000 0.000000 0.000000
+ 6 1 total 0.000000 0.000000 0.000000
+
+ 7 1 overlap 0.000000 0.000000 0.000000
+ 7 1 overlap_admm 0.000000 0.000000 0.000000
+ 7 1 kinetic 0.000000 -0.000000 -0.000000
+ 7 1 gth_ppl -0.000000 0.000000 -0.000000
+ 7 1 gth_nlcc 0.000000 0.000000 0.000000
+ 7 1 gth_ppnl 0.000000 -0.000000 0.000000
+ 7 1 core_overlap 0.000000 0.000000 0.000000
+ 7 1 rho_core -0.000000 0.000000 0.000000
+ 7 1 rho_elec -0.000000 0.000000 0.000000
+ 7 1 rho_lri_el 0.000000 0.000000 0.000000
+ 7 1 ch_pulay 0.000000 0.000000 0.000000
+ 7 1 dispersion 0.000000 0.000000 0.000000
+ 7 1 other 0.000000 0.000000 0.000000
+ 7 1 fock_4c 0.000000 0.000000 0.000000
+ 7 1 hfx_ri 0.000000 0.000000 0.000000
+ 7 1 ehrenfest 0.000000 0.000000 0.000000
+ 7 1 efield 0.000000 0.000000 0.000000
+ 7 1 eev 0.000000 0.000000 0.000000
+ 7 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 7 1 mp2_sep 0.000000 0.000000 0.000000
+ 7 1 total 0.000000 0.000000 0.000000
+
+ 8 1 overlap 0.000000 0.000000 -0.000000
+ 8 1 overlap_admm 0.000000 0.000000 0.000000
+ 8 1 kinetic -0.000000 -0.000000 0.000000
+ 8 1 gth_ppl -0.000000 0.000000 -0.000000
+ 8 1 gth_nlcc 0.000000 0.000000 0.000000
+ 8 1 gth_ppnl 0.000000 -0.000000 0.000000
+ 8 1 core_overlap 0.000000 0.000000 0.000000
+ 8 1 rho_core 0.000000 0.000000 -0.000000
+ 8 1 rho_elec 0.000000 0.000000 0.000000
+ 8 1 rho_lri_el 0.000000 0.000000 0.000000
+ 8 1 ch_pulay 0.000000 0.000000 0.000000
+ 8 1 dispersion 0.000000 0.000000 0.000000
+ 8 1 other 0.000000 0.000000 0.000000
+ 8 1 fock_4c 0.000000 0.000000 0.000000
+ 8 1 hfx_ri 0.000000 0.000000 0.000000
+ 8 1 ehrenfest 0.000000 0.000000 0.000000
+ 8 1 efield 0.000000 0.000000 0.000000
+ 8 1 eev 0.000000 0.000000 0.000000
+ 8 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 8 1 mp2_sep 0.000000 0.000000 0.000000
+ 8 1 total 0.000000 0.000000 0.000000
+
+ Sum of total 0.000000 0.000000 0.000000
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885372811063
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Si 0.00000000 0.00000000 0.00000000
+ 2 1 Si 0.00000000 0.00000001 0.00000001
+ 3 1 Si 0.00000001 0.00000001 0.00000000
+ 4 1 Si 0.00000001 0.00000000 0.00000001
+ 5 1 Si -0.00000001 -0.00000001 -0.00000001
+ 6 1 Si -0.00000001 -0.00000001 -0.00000001
+ 7 1 Si -0.00000001 -0.00000001 -0.00000001
+ 8 1 Si -0.00000001 -0.00000001 -0.00000001
+ SUM OF ATOMIC FORCES -0.00000000 -0.00000000 -0.00000000 0.00000000
+
+
+ *************************************************************************
+ *** 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 ***
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 29 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
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- 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
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ 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
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ 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
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-04-21 11:17:18.146
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 9923
+ **** ** ******* ** 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/geo_opt/geo_opt.inp b/test/unittests/cp2k_2.6.2/geo_opt/geo_opt.inp
index 1b45e8a..f0fa6a0 100644
--- a/test/unittests/cp2k_2.6.2/geo_opt/geo_opt.inp
+++ b/test/unittests/cp2k_2.6.2/geo_opt/geo_opt.inp
@@ -1,7 +1,7 @@
&GLOBAL
PROJECT H2O
RUN_TYPE GEO_OPT
- PRINT_LEVEL HIGH
+ PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD QS
diff --git a/test/unittests/cp2k_2.6.2/input_preprocessing/include/global.inc b/test/unittests/cp2k_2.6.2/input_preprocessing/include/global.inc
new file mode 100644
index 0000000..ca213ed
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/input_preprocessing/include/global.inc
@@ -0,0 +1,5 @@
+&GLOBAL
+ RUN_TYPE ENERGY_FORCE
+ PROJECT_NAME include
+ PRINT_LEVEL LOW
+&END GLOBAL
diff --git a/test/unittests/cp2k_2.6.2/input_preprocessing/include/main.inp b/test/unittests/cp2k_2.6.2/input_preprocessing/include/main.inp
new file mode 100644
index 0000000..06be631
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/input_preprocessing/include/main.inp
@@ -0,0 +1,45 @@
+@INCLUDE global.inc
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ POTENTIAL_FILE_NAME ../../data/GTH_POTENTIALS
+ BASIS_SET_FILE_NAME ../../data/BASIS_SET
+ &QS
+ EPS_DEFAULT 1e-3
+ &END QS
+ &SCF
+ MAX_SCF 100
+ EPS_SCF 1e-03
+ SCF_GUESS ATOMIC
+ &PRINT
+ &RESTART OFF
+ BACKUP_COPIES 0
+ &END RESTART
+ &END PRINT
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL LDA
+ &END XC_FUNCTIONAL
+ &END XC
+ &MGRID
+ CUTOFF 50
+ NGRIDS 2
+ REL_CUTOFF 25
+ &END MGRID
+ &END DFT
+ &SUBSYS
+ &COORD
+ Si 0.0 0.0 0.0
+ &END COORD
+ &CELL
+ A 5.4306975 0.0 0.0
+ C 0.0 0.0 5.4306975
+ B 0.0 5.4306975 0.0
+ PERIODIC XYZ
+ &END CELL
+ &KIND Si
+ POTENTIAL GTH-PADE-q4
+ BASIS_SET DZVP-GTH-PADE
+ &END KIND
+ &END SUBSYS
+&END FORCE_EVAL
diff --git a/test/unittests/cp2k_2.6.2/input_preprocessing/include/unittest.out b/test/unittests/cp2k_2.6.2/input_preprocessing/include/unittest.out
new file mode 100644
index 0000000..a3a8a77
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/input_preprocessing/include/unittest.out
@@ -0,0 +1,390 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2015-12-08 10:41:37.255
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 10504
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/gitlab/
+ parser-cp2k/cp2kparser/tests/cp2k_2.6
+ .2/preprocessing/include
+
+ CP2K| version string: CP2K version 2.6.2
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name main.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../../data/BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../../data/GTH_POTENTIALS
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name si_bulk
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type ENERGY_FORCE
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level LOW
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 8070392 8070392 8070392 8070392
+ MEMORY| MemFree 3264056 3264056 3264056 3264056
+ MEMORY| Buffers 705588 705588 705588 705588
+ MEMORY| Cached 2541528 2541528 2541528 2541528
+ MEMORY| Slab 430060 430060 430060 430060
+ MEMORY| SReclaimable 393828 393828 393828 393828
+ MEMORY| MemLikelyFree 6905000 6905000 6905000 6905000
+
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 100
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-03
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: DIRECT_P_MIXING
+ --------------------------------------------------------
+ No outer SCF
+
+ Number of electrons: 4
+ Number of occupied orbitals: 2
+ Number of molecular orbitals: 2
+
+ Number of orbital functions: 13
+ Number of independent orbital functions: 13
+
+ Extrapolation method: initial_guess
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.74330726 -3.7598777522 -3.76E+00
+ 2 P_Mix/Diag. 0.40E+00 0.0 1.18951813 -3.7551065407 4.77E-03
+ 3 P_Mix/Diag. 0.40E+00 0.0 1.03914579 -3.7542350804 8.71E-04
+ 4 P_Mix/Diag. 0.40E+00 0.0 0.95382681 -3.7545873699 -3.52E-04
+ 5 P_Mix/Diag. 0.40E+00 0.0 1.37569841 -3.7533070792 1.28E-03
+ 6 P_Mix/Diag. 0.40E+00 0.0 1.12741826 -3.7529837978 3.23E-04
+ 7 P_Mix/Diag. 0.40E+00 0.0 1.15161657 -3.7530998000 -1.16E-04
+ 8 P_Mix/Diag. 0.40E+00 0.0 1.45034931 -3.7527369992 3.63E-04
+ 9 P_Mix/Diag. 0.40E+00 0.0 1.36631042 -3.7526472894 8.97E-05
+ 10 P_Mix/Diag. 0.40E+00 0.0 1.39188371 -3.7526864466 -3.92E-05
+ 11 P_Mix/Diag. 0.40E+00 0.0 1.48454520 -3.7525790168 1.07E-04
+ 12 P_Mix/Diag. 0.40E+00 0.0 1.46699629 -3.7525600544 1.90E-05
+ 13 P_Mix/Diag. 0.40E+00 0.0 1.47401665 -3.7525706048 -1.06E-05
+ 14 P_Mix/Diag. 0.40E+00 0.0 1.49441097 -3.7525436783 2.69E-05
+ 15 P_Mix/Diag. 0.40E+00 0.0 1.49133752 -3.7525402694 3.41E-06
+ 16 P_Mix/Diag. 0.40E+00 0.0 1.49258154 -3.7525428101 -2.54E-06
+ 17 P_Mix/Diag. 0.40E+00 0.0 1.49656558 -3.7525367060 6.10E-06
+ 18 P_Mix/Diag. 0.40E+00 0.0 1.49604940 -3.7525361018 6.04E-07
+ 19 P_Mix/Diag. 0.40E+00 0.0 1.49623705 -3.7525366433 -5.41E-07
+ 20 P_Mix/Diag. 0.40E+00 0.0 1.49699133 -3.7525353383 1.31E-06
+ 21 P_Mix/Diag. 0.40E+00 0.0 1.49690779 -3.7525352237 1.15E-07
+ 22 P_Mix/Diag. 0.40E+00 0.0 1.49693294 -3.7525353226 -9.89E-08
+ 23 P_Mix/Diag. 0.40E+00 0.0 1.49707325 -3.7525350595 2.63E-07
+ 24 P_Mix/Diag. 0.40E+00 0.0 1.49706111 -3.7525350347 2.47E-08
+ 25 P_Mix/Diag. 0.40E+00 0.0 1.49706396 -3.7525350476 -1.28E-08
+ 26 P_Mix/Diag. 0.40E+00 0.0 1.49708921 -3.7525349993 4.83E-08
+ 27 P_Mix/Diag. 0.40E+00 0.0 1.49708809 -3.7525349930 6.32E-09
+ 28 P_Mix/Diag. 0.40E+00 0.0 1.49708833 -3.7525349923 6.12E-10
+ 29 P_Mix/Diag. 0.40E+00 0.0 1.49709250 -3.7525349853 7.02E-09
+ 30 P_Mix/Diag. 0.40E+00 0.0 1.49709272 -3.7525349834 1.91E-09
+ 31 P_Mix/Diag. 0.40E+00 0.0 1.49709273 -3.7525349820 1.45E-09
+ 32 P_Mix/Diag. 0.40E+00 0.0 1.49709325 -3.7525349818 1.69E-10
+ 33 P_Mix/Diag. 0.40E+00 0.0 1.49709346 -3.7525349811 6.57E-10
+ 34 P_Mix/Diag. 0.40E+00 0.0 1.49709347 -3.7525349803 8.42E-10
+ 35 P_Mix/Diag. 0.40E+00 0.0 1.49709345 -3.7525349808 -5.07E-10
+ 36 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349805 2.46E-10
+ 37 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349802 3.98E-10
+ 38 P_Mix/Diag. 0.40E+00 0.0 1.49709351 -3.7525349805 -3.34E-10
+ 39 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349804 9.75E-11
+ 40 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349802 1.76E-10
+ 41 P_Mix/Diag. 0.40E+00 0.0 1.49709354 -3.7525349804 -1.66E-10
+ 42 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 3.98E-11
+ 43 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 7.62E-11
+ 44 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -7.57E-11
+ 45 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 1.66E-11
+ 46 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 3.27E-11
+ 47 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -3.33E-11
+ 48 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 6.99E-12
+ 49 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 1.40E-11
+ 50 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.44E-11
+ 51 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.97E-12
+ 52 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.98E-12
+ 53 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -6.22E-12
+ 54 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.27E-12
+ 55 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.56E-12
+ 56 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.67E-12
+ 57 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.41E-13
+ 58 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.10E-12
+ 59 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.14E-12
+ 60 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.31E-13
+ 61 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.69E-13
+ 62 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.90E-13
+ 63 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 9.86E-14
+ 64 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.01E-13
+ 65 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.10E-13
+ 66 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.26E-14
+ 67 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.62E-14
+ 68 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.97E-14
+ 69 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-14
+ 70 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 3.69E-14
+ 71 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -3.86E-14
+ 72 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 7.99E-15
+ 73 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.60E-14
+ 74 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.73E-14
+ 75 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.33E-15
+ 76 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-15
+ 77 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -6.66E-15
+ 78 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-15
+ 79 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.66E-15
+ 80 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.66E-15
+ 81 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+ 82 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-15
+ 83 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.22E-15
+ 84 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+ 85 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+ 86 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+ 87 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+ 88 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+ 89 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.33E-15
+ 90 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+ 91 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+ 92 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+ 93 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+ 94 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+ 95 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+ 96 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+ 97 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+ 98 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+ 99 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+ 100 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+
+ *** SCF run NOT converged ***
+
+
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ Overlap energy of the core charge distribution: 0.00000000000000
+ Self energy of the core charge distribution: -10.25799242814102
+ Core Hamiltonian energy: 1.92653566196091
+ Hartree energy: 5.54684889362145
+ Exchange-correlation energy: -0.96792710775123
+
+ Total energy: -3.75253498030989
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.731585307966530
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 101 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 101 0 0.0
+ flops 13 x 13 x 2 68276 0 0.0
+ flops total 68276 0 0.0
+ marketing flops 68276
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 3 0.000
+ MP_Bcast 102 0.016 4. 0.03
+ MP_Allreduce 1060 0.001 8. 11.99
+ MP_Sync 2 0.000
+ MP_Alltoall 2316 0.002 522. 684.24
+ MP_Wait 2424 0.001
+ MP_ISend 808 0.002 228. 100.49
+ MP_IRecv 808 0.001 228. 362.12
+ MP_Memory 2424 0.001
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.086 0.086 1.598 1.598
+ qs_forces 1 2.0 0.001 0.001 1.007 1.007
+ qs_energies_scf 1 3.0 0.010 0.010 1.001 1.001
+ scf_env_do_scf 1 4.0 0.000 0.000 0.783 0.783
+ scf_env_do_scf_inner_loop 100 5.0 0.013 0.013 0.768 0.768
+ rebuild_ks_matrix 101 7.0 0.000 0.000 0.348 0.348
+ qs_ks_build_kohn_sham_matrix 101 8.0 0.007 0.007 0.347 0.347
+ qs_ks_update_qs_env 100 6.0 0.001 0.001 0.345 0.345
+ quickstep_create_force_env 1 2.0 0.036 0.036 0.342 0.342
+ fft3d_s 608 12.0 0.139 0.139 0.313 0.313
+ fft_wrap_pw1pw2 607 10.0 0.004 0.004 0.216 0.216
+ fft_wrap_pw1pw2_30 405 10.7 0.011 0.011 0.199 0.199
+ qs_rho_update_rho 101 6.0 0.000 0.000 0.188 0.188
+ calculate_rho_elec 101 7.0 0.082 0.082 0.187 0.187
+ get_fft_scratch 608 13.0 0.174 0.174 0.174 0.174
+ qs_init_subsys 1 3.0 0.074 0.074 0.173 0.173
+ sum_up_and_integrate 101 9.0 0.003 0.003 0.159 0.159
+ integrate_v_rspace 101 10.0 0.088 0.088 0.156 0.156
+ init_scf_run 1 4.0 0.001 0.001 0.117 0.117
+ density_rs2pw 101 8.0 0.001 0.001 0.104 0.104
+ eigensolver 100 6.0 0.000 0.000 0.099 0.099
+ qs_vxc_create 101 9.0 0.002 0.002 0.098 0.098
+ xc_vxc_pw_create 101 10.0 0.009 0.009 0.096 0.096
+ xc_rho_set_and_dset_create 101 11.0 0.002 0.002 0.086 0.086
+ xc_functional_eval 101 12.0 0.082 0.082 0.082 0.082
+ qs_energies_init_hamiltonians 1 4.0 0.000 0.000 0.079 0.079
+ qs_env_setup 1 4.0 0.000 0.000 0.075 0.075
+ create_qs_kind_set 1 3.0 0.000 0.000 0.074 0.074
+ read_qs_kind 1 4.0 0.038 0.038 0.074 0.074
+ scf_env_initial_rho_setup 1 5.0 0.001 0.001 0.072 0.072
+ calculate_dm_sparse 100 6.0 0.000 0.000 0.071 0.071
+ cp_dbcsr_plus_fm_fm_t_native 101 7.0 0.002 0.002 0.071 0.071
+ potential_pw2rs 101 11.0 0.001 0.001 0.062 0.062
+ topology_control 1 3.0 0.016 0.016 0.059 0.059
+ calculate_first_density_matrix 1 6.0 0.000 0.000 0.058 0.058
+ calculate_atomic_block_dm 1 7.0 0.014 0.014 0.058 0.058
+ qs_env_rebuild_pw_env 3 3.7 0.000 0.000 0.058 0.058
+ pw_env_rebuild 1 6.0 0.001 0.001 0.058 0.058
+ dbcsr_mm_cannon_multiply 101 8.0 0.005 0.005 0.052 0.052
+ pw_grid_setup 2 7.0 0.026 0.026 0.051 0.051
+ cp_fm_cholesky_restore 300 7.0 0.048 0.048 0.048 0.048
+ qs_env_update_s_mstruct 1 5.0 0.001 0.001 0.046 0.046
+ qs_diis_b_step 99 6.0 0.001 0.001 0.043 0.043
+ cp_fm_cholesky_decompose 1 5.0 0.043 0.043 0.043 0.043
+ connectivity_control 1 4.0 0.002 0.002 0.038 0.038
+ cp_fm_syevd 100 7.0 0.000 0.000 0.037 0.037
+ cp_fm_syevd_base 100 8.0 0.037 0.037 0.037 0.037
+ calculate_rho_core 1 6.0 0.010 0.010 0.036 0.036
+ parser_read_line 3297 5.0 0.001 0.001 0.036 0.036
+ parser_read_line_low 4 6.0 0.034 0.034 0.034 0.034
+ topology_generate_bond 1 5.0 0.000 0.000 0.034 0.034
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2015-12-08 10:41:39.495
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 10504
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/gitlab/
+ parser-cp2k/cp2kparser/tests/cp2k_2.6
+ .2/preprocessing/include
diff --git a/test/unittests/cp2k_2.6.2/input_preprocessing/variable/main.inp b/test/unittests/cp2k_2.6.2/input_preprocessing/variable/main.inp
new file mode 100644
index 0000000..448e46a
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/input_preprocessing/variable/main.inp
@@ -0,0 +1,50 @@
+@SET NAME variable_test
+&GLOBAL
+ RUN_TYPE ENERGY_FORCE
+ PROJECT_NAME @NAME
+ PRINT_LEVEL LOW
+&END GLOBAL
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ POTENTIAL_FILE_NAME ../../data/GTH_POTENTIALS
+ BASIS_SET_FILE_NAME ../../data/BASIS_SET
+ &QS
+ EPS_DEFAULT 1e-3
+ &END QS
+ &SCF
+ MAX_SCF 100
+ EPS_SCF 1e-03
+ SCF_GUESS ATOMIC
+ &PRINT
+ &RESTART OFF
+ BACKUP_COPIES 0
+ &END RESTART
+ &END PRINT
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL LDA
+ &END XC_FUNCTIONAL
+ &END XC
+ &MGRID
+ CUTOFF 50
+ NGRIDS 2
+ REL_CUTOFF 25
+ &END MGRID
+ &END DFT
+ &SUBSYS
+ &COORD
+ Si 0.0 0.0 0.0
+ &END COORD
+ &CELL
+ A 5.4306975 0.0 0.0
+ C 0.0 0.0 5.4306975
+ B 0.0 5.4306975 0.0
+ PERIODIC XYZ
+ &END CELL
+ &KIND Si
+ POTENTIAL GTH-PADE-q4
+ BASIS_SET DZVP-GTH-PADE
+ &END KIND
+ &END SUBSYS
+&END FORCE_EVAL
diff --git a/test/unittests/cp2k_2.6.2/input_preprocessing/variable/unittest.out b/test/unittests/cp2k_2.6.2/input_preprocessing/variable/unittest.out
new file mode 100644
index 0000000..e39d0fc
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/input_preprocessing/variable/unittest.out
@@ -0,0 +1,374 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2015-12-08 13:15:37.131
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 12814
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/gitlab/
+ parser-cp2k/cp2kparser/tests/cp2k_2.6
+ .2/preprocessing/variable
+
+ CP2K| version string: CP2K version 2.6.2
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name main.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../../data/BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../../data/GTH_POTENTIALS
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name PROJECT
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type ENERGY_FORCE
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level LOW
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 8070392 8070392 8070392 8070392
+ MEMORY| MemFree 2221712 2221712 2221712 2221712
+ MEMORY| Buffers 732076 732076 732076 732076
+ MEMORY| Cached 2640916 2640916 2640916 2640916
+ MEMORY| Slab 437180 437180 437180 437180
+ MEMORY| SReclaimable 396492 396492 396492 396492
+ MEMORY| MemLikelyFree 5991196 5991196 5991196 5991196
+
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 100
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-03
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: DIRECT_P_MIXING
+ --------------------------------------------------------
+ No outer SCF
+
+ Number of electrons: 4
+ Number of occupied orbitals: 2
+ Number of molecular orbitals: 2
+
+ Number of orbital functions: 13
+ Number of independent orbital functions: 13
+
+ Extrapolation method: initial_guess
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.74330726 -3.7598777522 -3.76E+00
+ 2 P_Mix/Diag. 0.40E+00 0.0 1.18951813 -3.7551065407 4.77E-03
+ 3 P_Mix/Diag. 0.40E+00 0.0 1.03914579 -3.7542350804 8.71E-04
+ 4 P_Mix/Diag. 0.40E+00 0.0 0.95382681 -3.7545873699 -3.52E-04
+ 5 P_Mix/Diag. 0.40E+00 0.0 1.37569841 -3.7533070792 1.28E-03
+ 6 P_Mix/Diag. 0.40E+00 0.0 1.12741826 -3.7529837978 3.23E-04
+ 7 P_Mix/Diag. 0.40E+00 0.0 1.15161657 -3.7530998000 -1.16E-04
+ 8 P_Mix/Diag. 0.40E+00 0.0 1.45034931 -3.7527369992 3.63E-04
+ 9 P_Mix/Diag. 0.40E+00 0.0 1.36631042 -3.7526472894 8.97E-05
+ 10 P_Mix/Diag. 0.40E+00 0.0 1.39188371 -3.7526864466 -3.92E-05
+ 11 P_Mix/Diag. 0.40E+00 0.0 1.48454520 -3.7525790168 1.07E-04
+ 12 P_Mix/Diag. 0.40E+00 0.0 1.46699629 -3.7525600544 1.90E-05
+ 13 P_Mix/Diag. 0.40E+00 0.0 1.47401665 -3.7525706048 -1.06E-05
+ 14 P_Mix/Diag. 0.40E+00 0.0 1.49441097 -3.7525436783 2.69E-05
+ 15 P_Mix/Diag. 0.40E+00 0.0 1.49133752 -3.7525402694 3.41E-06
+ 16 P_Mix/Diag. 0.40E+00 0.0 1.49258154 -3.7525428101 -2.54E-06
+ 17 P_Mix/Diag. 0.40E+00 0.0 1.49656558 -3.7525367060 6.10E-06
+ 18 P_Mix/Diag. 0.40E+00 0.0 1.49604940 -3.7525361018 6.04E-07
+ 19 P_Mix/Diag. 0.40E+00 0.0 1.49623705 -3.7525366433 -5.41E-07
+ 20 P_Mix/Diag. 0.40E+00 0.0 1.49699133 -3.7525353383 1.31E-06
+ 21 P_Mix/Diag. 0.40E+00 0.0 1.49690779 -3.7525352237 1.15E-07
+ 22 P_Mix/Diag. 0.40E+00 0.0 1.49693294 -3.7525353226 -9.89E-08
+ 23 P_Mix/Diag. 0.40E+00 0.0 1.49707325 -3.7525350595 2.63E-07
+ 24 P_Mix/Diag. 0.40E+00 0.0 1.49706111 -3.7525350347 2.47E-08
+ 25 P_Mix/Diag. 0.40E+00 0.0 1.49706396 -3.7525350476 -1.28E-08
+ 26 P_Mix/Diag. 0.40E+00 0.0 1.49708921 -3.7525349993 4.83E-08
+ 27 P_Mix/Diag. 0.40E+00 0.0 1.49708809 -3.7525349930 6.32E-09
+ 28 P_Mix/Diag. 0.40E+00 0.0 1.49708833 -3.7525349923 6.12E-10
+ 29 P_Mix/Diag. 0.40E+00 0.0 1.49709250 -3.7525349853 7.02E-09
+ 30 P_Mix/Diag. 0.40E+00 0.0 1.49709272 -3.7525349834 1.91E-09
+ 31 P_Mix/Diag. 0.40E+00 0.0 1.49709273 -3.7525349820 1.45E-09
+ 32 P_Mix/Diag. 0.40E+00 0.0 1.49709325 -3.7525349818 1.69E-10
+ 33 P_Mix/Diag. 0.40E+00 0.0 1.49709346 -3.7525349811 6.57E-10
+ 34 P_Mix/Diag. 0.40E+00 0.0 1.49709347 -3.7525349803 8.42E-10
+ 35 P_Mix/Diag. 0.40E+00 0.0 1.49709345 -3.7525349808 -5.07E-10
+ 36 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349805 2.46E-10
+ 37 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349802 3.98E-10
+ 38 P_Mix/Diag. 0.40E+00 0.0 1.49709351 -3.7525349805 -3.34E-10
+ 39 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349804 9.75E-11
+ 40 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349802 1.76E-10
+ 41 P_Mix/Diag. 0.40E+00 0.0 1.49709354 -3.7525349804 -1.66E-10
+ 42 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 3.98E-11
+ 43 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 7.62E-11
+ 44 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -7.57E-11
+ 45 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 1.66E-11
+ 46 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 3.27E-11
+ 47 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -3.33E-11
+ 48 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 6.99E-12
+ 49 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 1.40E-11
+ 50 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.44E-11
+ 51 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.97E-12
+ 52 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.98E-12
+ 53 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -6.22E-12
+ 54 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.27E-12
+ 55 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.56E-12
+ 56 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.67E-12
+ 57 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.41E-13
+ 58 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.10E-12
+ 59 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.14E-12
+ 60 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.31E-13
+ 61 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.69E-13
+ 62 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.90E-13
+ 63 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 9.86E-14
+ 64 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.01E-13
+ 65 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.10E-13
+ 66 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.26E-14
+ 67 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.62E-14
+ 68 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.97E-14
+ 69 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-14
+ 70 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 3.69E-14
+ 71 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -3.86E-14
+ 72 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 7.99E-15
+ 73 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.60E-14
+ 74 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.73E-14
+ 75 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.33E-15
+ 76 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-15
+ 77 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -6.66E-15
+ 78 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-15
+ 79 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.66E-15
+ 80 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.66E-15
+ 81 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+ 82 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-15
+ 83 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.22E-15
+ 84 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+ 85 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+ 86 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+ 87 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+ 88 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+ 89 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.33E-15
+ 90 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+ 91 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+ 92 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+ 93 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+ 94 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+ 95 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+ 96 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+ 97 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+ 98 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+ 99 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+ 100 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+
+ *** SCF run NOT converged ***
+
+
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ Overlap energy of the core charge distribution: 0.00000000000000
+ Self energy of the core charge distribution: -10.25799242814102
+ Core Hamiltonian energy: 1.92653566196091
+ Hartree energy: 5.54684889362145
+ Exchange-correlation energy: -0.96792710775123
+
+ Total energy: -3.75253498030989
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.731585307966530
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 101 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 101 0 0.0
+ flops 13 x 13 x 2 68276 0 0.0
+ flops total 68276 0 0.0
+ marketing flops 68276
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 3 0.000
+ MP_Bcast 102 0.000 4. 1.67
+ MP_Allreduce 1060 0.001 8. 14.48
+ MP_Sync 2 0.000
+ MP_Alltoall 2316 0.001 522. 830.46
+ MP_Wait 2424 0.001
+ MP_ISend 808 0.002 228. 121.84
+ MP_IRecv 808 0.000 228. 428.97
+ MP_Memory 2424 0.001
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.002 0.002 0.687 0.687
+ qs_forces 1 2.0 0.000 0.000 0.657 0.657
+ qs_energies_scf 1 3.0 0.000 0.000 0.653 0.653
+ scf_env_do_scf 1 4.0 0.000 0.000 0.638 0.638
+ scf_env_do_scf_inner_loop 100 5.0 0.007 0.007 0.638 0.638
+ rebuild_ks_matrix 101 7.0 0.000 0.000 0.375 0.375
+ qs_ks_build_kohn_sham_matrix 101 8.0 0.007 0.007 0.375 0.375
+ qs_ks_update_qs_env 100 6.0 0.001 0.001 0.374 0.374
+ fft_wrap_pw1pw2 607 10.0 0.004 0.004 0.207 0.207
+ fft_wrap_pw1pw2_30 405 10.7 0.011 0.011 0.191 0.191
+ sum_up_and_integrate 101 9.0 0.003 0.003 0.156 0.156
+ integrate_v_rspace 101 10.0 0.079 0.079 0.152 0.152
+ qs_rho_update_rho 101 6.0 0.000 0.000 0.151 0.151
+ calculate_rho_elec 101 7.0 0.059 0.059 0.151 0.151
+ fft3d_s 608 12.0 0.131 0.131 0.142 0.142
+ qs_vxc_create 101 9.0 0.001 0.001 0.116 0.116
+ xc_vxc_pw_create 101 10.0 0.009 0.009 0.115 0.115
+ xc_rho_set_and_dset_create 101 11.0 0.002 0.002 0.105 0.105
+ xc_functional_eval 101 12.0 0.100 0.100 0.100 0.100
+ density_rs2pw 101 8.0 0.001 0.001 0.091 0.091
+ potential_pw2rs 101 11.0 0.001 0.001 0.068 0.068
+ calculate_dm_sparse 100 6.0 0.000 0.000 0.057 0.057
+ cp_dbcsr_plus_fm_fm_t_native 101 7.0 0.001 0.001 0.056 0.056
+ dbcsr_mm_cannon_multiply 101 8.0 0.004 0.004 0.042 0.042
+ pw_poisson_solve 101 9.0 0.020 0.020 0.027 0.027
+ quickstep_create_force_env 1 2.0 0.000 0.000 0.027 0.027
+ pw_scatter_s 303 12.0 0.026 0.026 0.026 0.026
+ dbcsr_complete_redistribute 302 9.0 0.011 0.011 0.023 0.023
+ copy_dbcsr_to_fm 400 7.0 0.003 0.003 0.023 0.023
+ pw_gather_s 304 12.0 0.023 0.023 0.023 0.023
+ create_qs_kind_set 1 3.0 0.000 0.000 0.018 0.018
+ read_qs_kind 1 4.0 0.010 0.010 0.018 0.018
+ qs_diis_b_step 99 6.0 0.001 0.001 0.018 0.018
+ pw_copy 606 10.8 0.017 0.017 0.017 0.017
+ eigensolver 100 6.0 0.000 0.000 0.014 0.014
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2015-12-08 13:15:37.893
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 12814
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/gitlab/
+ parser-cp2k/cp2kparser/tests/cp2k_2.6
+ .2/preprocessing/variable
diff --git a/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multifile/global.inc b/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multifile/global.inc
new file mode 100644
index 0000000..ca213ed
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multifile/global.inc
@@ -0,0 +1,5 @@
+&GLOBAL
+ RUN_TYPE ENERGY_FORCE
+ PROJECT_NAME include
+ PRINT_LEVEL LOW
+&END GLOBAL
diff --git a/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multifile/main.inp b/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multifile/main.inp
new file mode 100644
index 0000000..b686231
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multifile/main.inp
@@ -0,0 +1,45 @@
+@INCLUDE global.inc
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ POTENTIAL_FILE_NAME ../../GTH_POTENTIALS
+ BASIS_SET_FILE_NAME ../../BASIS_SET
+ &QS
+ EPS_DEFAULT 1e-3
+ &END QS
+ &SCF
+ MAX_SCF 100
+ EPS_SCF 1e-03
+ SCF_GUESS ATOMIC
+ &PRINT
+ &RESTART OFF
+ BACKUP_COPIES 0
+ &END RESTART
+ &END PRINT
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL LDA
+ &END XC_FUNCTIONAL
+ &END XC
+ &MGRID
+ CUTOFF 50
+ NGRIDS 2
+ REL_CUTOFF 25
+ &END MGRID
+ &END DFT
+ &SUBSYS
+ &COORD
+ Si 0.0 0.0 0.0
+ &END COORD
+ &CELL
+ A 5.4306975 0.0 0.0
+ C 0.0 0.0 5.4306975
+ B 0.0 5.4306975 0.0
+ PERIODIC XYZ
+ &END CELL
+ &KIND Si
+ POTENTIAL GTH-PADE-q4
+ BASIS_SET DZVP-GTH-PADE
+ &END KIND
+ &END SUBSYS
+&END FORCE_EVAL
diff --git a/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multifile/unittest.out b/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multifile/unittest.out
new file mode 100644
index 0000000..6be5986
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multifile/unittest.out
@@ -0,0 +1,393 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2016-05-24 14:21:36.877
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 10741
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/input_preprocessing/variabl
+ e_multifile
+
+ CP2K| version string: CP2K version 2.6.2
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name main.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../../BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../../GTH_POTENTIALS
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name include
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type ENERGY_FORCE
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level LOW
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 8070360 8070360 8070360 8070360
+ MEMORY| MemFree 1654516 1654516 1654516 1654516
+ MEMORY| Buffers 964592 964592 964592 964592
+ MEMORY| Cached 2504460 2504460 2504460 2504460
+ MEMORY| Slab 497868 497868 497868 497868
+ MEMORY| SReclaimable 456856 456856 456856 456856
+ MEMORY| MemLikelyFree 5580424 5580424 5580424 5580424
+
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 100
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-03
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: DIRECT_P_MIXING
+ --------------------------------------------------------
+ No outer SCF
+
+ Number of electrons: 4
+ Number of occupied orbitals: 2
+ Number of molecular orbitals: 2
+
+ Number of orbital functions: 13
+ Number of independent orbital functions: 13
+
+ Extrapolation method: initial_guess
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.74330726 -3.7598777522 -3.76E+00
+ 2 P_Mix/Diag. 0.40E+00 0.0 1.18951813 -3.7551065407 4.77E-03
+ 3 P_Mix/Diag. 0.40E+00 0.0 1.03914579 -3.7542350804 8.71E-04
+ 4 P_Mix/Diag. 0.40E+00 0.0 0.95382681 -3.7545873699 -3.52E-04
+ 5 P_Mix/Diag. 0.40E+00 0.0 1.37569841 -3.7533070792 1.28E-03
+ 6 P_Mix/Diag. 0.40E+00 0.0 1.12741826 -3.7529837978 3.23E-04
+ 7 P_Mix/Diag. 0.40E+00 0.0 1.15161657 -3.7530998000 -1.16E-04
+ 8 P_Mix/Diag. 0.40E+00 0.0 1.45034931 -3.7527369992 3.63E-04
+ 9 P_Mix/Diag. 0.40E+00 0.0 1.36631042 -3.7526472894 8.97E-05
+ 10 P_Mix/Diag. 0.40E+00 0.0 1.39188371 -3.7526864466 -3.92E-05
+ 11 P_Mix/Diag. 0.40E+00 0.0 1.48454520 -3.7525790168 1.07E-04
+ 12 P_Mix/Diag. 0.40E+00 0.0 1.46699629 -3.7525600544 1.90E-05
+ 13 P_Mix/Diag. 0.40E+00 0.0 1.47401665 -3.7525706048 -1.06E-05
+ 14 P_Mix/Diag. 0.40E+00 0.0 1.49441097 -3.7525436783 2.69E-05
+ 15 P_Mix/Diag. 0.40E+00 0.0 1.49133752 -3.7525402694 3.41E-06
+ 16 P_Mix/Diag. 0.40E+00 0.0 1.49258154 -3.7525428101 -2.54E-06
+ 17 P_Mix/Diag. 0.40E+00 0.0 1.49656558 -3.7525367060 6.10E-06
+ 18 P_Mix/Diag. 0.40E+00 0.0 1.49604940 -3.7525361018 6.04E-07
+ 19 P_Mix/Diag. 0.40E+00 0.0 1.49623705 -3.7525366433 -5.41E-07
+ 20 P_Mix/Diag. 0.40E+00 0.0 1.49699133 -3.7525353383 1.31E-06
+ 21 P_Mix/Diag. 0.40E+00 0.0 1.49690779 -3.7525352237 1.15E-07
+ 22 P_Mix/Diag. 0.40E+00 0.0 1.49693294 -3.7525353226 -9.89E-08
+ 23 P_Mix/Diag. 0.40E+00 0.0 1.49707325 -3.7525350595 2.63E-07
+ 24 P_Mix/Diag. 0.40E+00 0.0 1.49706111 -3.7525350347 2.47E-08
+ 25 P_Mix/Diag. 0.40E+00 0.0 1.49706396 -3.7525350476 -1.28E-08
+ 26 P_Mix/Diag. 0.40E+00 0.0 1.49708921 -3.7525349993 4.83E-08
+ 27 P_Mix/Diag. 0.40E+00 0.0 1.49708809 -3.7525349930 6.32E-09
+ 28 P_Mix/Diag. 0.40E+00 0.0 1.49708833 -3.7525349923 6.12E-10
+ 29 P_Mix/Diag. 0.40E+00 0.0 1.49709250 -3.7525349853 7.02E-09
+ 30 P_Mix/Diag. 0.40E+00 0.0 1.49709272 -3.7525349834 1.91E-09
+ 31 P_Mix/Diag. 0.40E+00 0.0 1.49709273 -3.7525349820 1.45E-09
+ 32 P_Mix/Diag. 0.40E+00 0.0 1.49709325 -3.7525349818 1.69E-10
+ 33 P_Mix/Diag. 0.40E+00 0.0 1.49709346 -3.7525349811 6.57E-10
+ 34 P_Mix/Diag. 0.40E+00 0.0 1.49709347 -3.7525349803 8.42E-10
+ 35 P_Mix/Diag. 0.40E+00 0.0 1.49709345 -3.7525349808 -5.07E-10
+ 36 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349805 2.46E-10
+ 37 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349802 3.98E-10
+ 38 P_Mix/Diag. 0.40E+00 0.0 1.49709351 -3.7525349805 -3.34E-10
+ 39 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349804 9.75E-11
+ 40 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349802 1.76E-10
+ 41 P_Mix/Diag. 0.40E+00 0.0 1.49709354 -3.7525349804 -1.66E-10
+ 42 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 3.98E-11
+ 43 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 7.62E-11
+ 44 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -7.57E-11
+ 45 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 1.66E-11
+ 46 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 3.27E-11
+ 47 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -3.33E-11
+ 48 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 6.99E-12
+ 49 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 1.40E-11
+ 50 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.44E-11
+ 51 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.97E-12
+ 52 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.98E-12
+ 53 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -6.22E-12
+ 54 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.27E-12
+ 55 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.56E-12
+ 56 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.67E-12
+ 57 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.41E-13
+ 58 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.10E-12
+ 59 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.14E-12
+ 60 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.31E-13
+ 61 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.69E-13
+ 62 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.90E-13
+ 63 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 9.86E-14
+ 64 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.01E-13
+ 65 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.10E-13
+ 66 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.26E-14
+ 67 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.62E-14
+ 68 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.97E-14
+ 69 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-14
+ 70 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 3.69E-14
+ 71 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -3.86E-14
+ 72 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 7.99E-15
+ 73 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.60E-14
+ 74 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.73E-14
+ 75 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.33E-15
+ 76 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-15
+ 77 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -6.66E-15
+ 78 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-15
+ 79 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.66E-15
+ 80 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.66E-15
+ 81 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+ 82 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-15
+ 83 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.22E-15
+ 84 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+ 85 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+ 86 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+ 87 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+ 88 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+ 89 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.33E-15
+ 90 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+ 91 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+ 92 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+ 93 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+ 94 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+ 95 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+ 96 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+ 97 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+ 98 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+ 99 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+ 100 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+
+ *** SCF run NOT converged ***
+
+
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ Overlap energy of the core charge distribution: 0.00000000000000
+ Self energy of the core charge distribution: -10.25799242814102
+ Core Hamiltonian energy: 1.92653566196091
+ Hartree energy: 5.54684889362145
+ Exchange-correlation energy: -0.96792710775123
+
+ Total energy: -3.75253498030989
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.731585307966530
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 101 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 101 0 0.0
+ flops 13 x 13 x 2 68276 0 0.0
+ flops total 68276 0 0.0
+ marketing flops 68276
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 3 0.000
+ MP_Bcast 102 0.018 4. 0.02
+ MP_Allreduce 1060 0.001 8. 14.96
+ MP_Sync 2 0.000
+ MP_Alltoall 2316 0.002 522. 777.00
+ MP_Wait 2424 0.001
+ MP_ISend 808 0.002 228. 80.29
+ MP_IRecv 808 0.000 228. 377.06
+ MP_Memory 2424 0.001
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.046 0.046 1.243 1.243
+ qs_forces 1 2.0 0.001 0.001 0.852 0.852
+ qs_energies_scf 1 3.0 0.011 0.011 0.845 0.845
+ scf_env_do_scf 1 4.0 0.000 0.000 0.647 0.647
+ scf_env_do_scf_inner_loop 100 5.0 0.025 0.025 0.647 0.647
+ rebuild_ks_matrix 101 7.0 0.000 0.000 0.299 0.299
+ qs_ks_build_kohn_sham_matrix 101 8.0 0.006 0.006 0.299 0.299
+ qs_ks_update_qs_env 100 6.0 0.001 0.001 0.297 0.297
+ quickstep_create_force_env 1 2.0 0.053 0.053 0.287 0.287
+ fft3d_s 608 12.0 0.123 0.123 0.191 0.191
+ fft_wrap_pw1pw2 607 10.0 0.003 0.003 0.191 0.191
+ fft_wrap_pw1pw2_30 405 10.7 0.009 0.009 0.176 0.176
+ qs_rho_update_rho 101 6.0 0.000 0.000 0.157 0.157
+ calculate_rho_elec 101 7.0 0.062 0.062 0.156 0.156
+ sum_up_and_integrate 101 9.0 0.003 0.003 0.141 0.141
+ integrate_v_rspace 101 10.0 0.080 0.080 0.139 0.139
+ qs_init_subsys 1 3.0 0.044 0.044 0.110 0.110
+ init_scf_run 1 4.0 0.001 0.001 0.103 0.103
+ density_rs2pw 101 8.0 0.001 0.001 0.093 0.093
+ qs_vxc_create 101 9.0 0.001 0.001 0.082 0.082
+ xc_vxc_pw_create 101 10.0 0.009 0.009 0.081 0.081
+ create_qs_kind_set 1 3.0 0.000 0.000 0.077 0.077
+ read_qs_kind 1 4.0 0.038 0.038 0.077 0.077
+ qs_energies_init_hamiltonians 1 4.0 0.000 0.000 0.073 0.073
+ xc_rho_set_and_dset_create 101 11.0 0.001 0.001 0.072 0.072
+ get_fft_scratch 608 13.0 0.068 0.068 0.068 0.068
+ xc_functional_eval 101 12.0 0.068 0.068 0.068 0.068
+ scf_env_initial_rho_setup 1 5.0 0.001 0.001 0.063 0.063
+ calculate_dm_sparse 100 6.0 0.000 0.000 0.062 0.062
+ cp_dbcsr_plus_fm_fm_t_native 101 7.0 0.002 0.002 0.062 0.062
+ eigensolver 100 6.0 0.000 0.000 0.059 0.059
+ calculate_first_density_matrix 1 6.0 0.000 0.000 0.058 0.058
+ calculate_atomic_block_dm 1 7.0 0.014 0.014 0.058 0.058
+ potential_pw2rs 101 11.0 0.001 0.001 0.053 0.053
+ topology_control 1 3.0 0.016 0.016 0.046 0.046
+ dbcsr_mm_cannon_multiply 101 8.0 0.004 0.004 0.046 0.046
+ qs_env_setup 1 4.0 0.000 0.000 0.043 0.043
+ parser_read_line 3297 5.0 0.002 0.002 0.039 0.039
+ qs_env_update_s_mstruct 1 5.0 0.002 0.002 0.039 0.039
+ cp_fm_cholesky_decompose 1 5.0 0.038 0.038 0.038 0.038
+ parser_read_line_low 4 6.0 0.038 0.038 0.038 0.038
+ calculate_rho_core 1 6.0 0.009 0.009 0.035 0.035
+ cp_fm_syevd 100 7.0 0.000 0.000 0.033 0.033
+ cp_fm_syevd_base 100 8.0 0.032 0.032 0.032 0.032
+ build_core_hamiltonian_matrix 1 5.0 0.012 0.012 0.032 0.032
+ qs_diis_b_step 99 6.0 0.001 0.001 0.031 0.031
+ qs_env_rebuild_pw_env 3 3.7 0.000 0.000 0.028 0.028
+ pw_env_rebuild 1 6.0 0.001 0.001 0.027 0.027
+ atom_int_setup 1 8.0 0.026 0.026 0.026 0.026
+ connectivity_control 1 4.0 0.001 0.001 0.026 0.026
+ dbcsr_complete_redistribute 302 9.0 0.012 0.012 0.025 0.025
+ copy_dbcsr_to_fm 400 7.0 0.004 0.004 0.025 0.025
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-05-24 14:21:38.761
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 10741
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/input_preprocessing/variabl
+ e_multifile
diff --git a/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multiple/PROJECT-nonbonded_nl_p0-1.out b/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multiple/PROJECT-nonbonded_nl_p0-1.out
new file mode 100644
index 0000000..8469662
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multiple/PROJECT-nonbonded_nl_p0-1.out
@@ -0,0 +1,5 @@
+
+
+ NONBONDED NEIGHBOR LISTS IN angstrom (PROCESS 0)
+
+ Total number of neighbor interactions for process 0: 0
diff --git a/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multiple/main.inp b/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multiple/main.inp
new file mode 100644
index 0000000..db92628
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multiple/main.inp
@@ -0,0 +1,52 @@
+@SET NAME variable_test
+@SET TEST1 5
+@SET TEST2 0
+&GLOBAL
+ RUN_TYPE ENERGY_FORCE
+ PROJECT_NAME @NAME
+ PRINT_LEVEL HIGH
+&END GLOBAL
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ POTENTIAL_FILE_NAME ../../GTH_POTENTIALS
+ BASIS_SET_FILE_NAME ../../BASIS_SET
+ &QS
+ EPS_DEFAULT 1e-3
+ &END QS
+ &SCF
+ MAX_SCF 100
+ EPS_SCF 1e-03
+ SCF_GUESS ATOMIC
+ &PRINT
+ &RESTART OFF
+ BACKUP_COPIES 0
+ &END RESTART
+ &END PRINT
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL LDA
+ &END XC_FUNCTIONAL
+ &END XC
+ &MGRID
+ CUTOFF @TEST1@TEST2
+ NGRIDS 2
+ REL_CUTOFF 25
+ &END MGRID
+ &END DFT
+ &SUBSYS
+ &COORD
+ Si 0.0 0.0 0.0
+ &END COORD
+ &CELL
+ A 6 0.0 0.0
+ C 0.0 0.0 6
+ B 0.0 6 0.0
+ PERIODIC XYZ
+ &END CELL
+ &KIND Si
+ POTENTIAL GTH-PADE-q4
+ BASIS_SET DZVP-GTH-PADE
+ &END KIND
+ &END SUBSYS
+&END FORCE_EVAL
diff --git a/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multiple/unittest.out b/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multiple/unittest.out
new file mode 100644
index 0000000..cfe00ef
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/input_preprocessing/variable_multiple/unittest.out
@@ -0,0 +1,3113 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2016-05-24 14:24:32.592
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 11296
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/input_preprocessing/variabl
+ e_multiple
+
+ CP2K| version string: CP2K version 2.6.2
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name main.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../../BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../../GTH_POTENTIALS
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name PROJECT
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type ENERGY_FORCE
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level HIGH
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 8070360 8070360 8070360 8070360
+ MEMORY| MemFree 1671928 1671928 1671928 1671928
+ MEMORY| Buffers 965184 965184 965184 965184
+ MEMORY| Cached 2519388 2519388 2519388 2519388
+ MEMORY| Slab 499008 499008 499008 499008
+ MEMORY| SReclaimable 457692 457692 457692 457692
+ MEMORY| MemLikelyFree 5614192 5614192 5614192 5614192
+
+
+ *** Fundamental physical constants (SI units) ***
+
+ *** Literature: B. J. Mohr and B. N. Taylor,
+ *** CODATA recommended values of the fundamental physical
+ *** constants: 2006, Web Version 5.1
+ *** http://physics.nist.gov/constants
+
+ Speed of light in vacuum [m/s] 2.99792458000000E+08
+ Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
+ Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
+ Planck constant (h) [J*s] 6.62606896000000E-34
+ Planck constant (h-bar) [J*s] 1.05457162825177E-34
+ Elementary charge [C] 1.60217648700000E-19
+ Electron mass [kg] 9.10938215000000E-31
+ Electron g factor [ ] -2.00231930436220E+00
+ Proton mass [kg] 1.67262163700000E-27
+ Fine-structure constant 7.29735253760000E-03
+ Rydberg constant [1/m] 1.09737315685270E+07
+ Avogadro constant [1/mol] 6.02214179000000E+23
+ Boltzmann constant [J/K] 1.38065040000000E-23
+ Atomic mass unit [kg] 1.66053878200000E-27
+ Bohr radius [m] 5.29177208590000E-11
+
+ *** Conversion factors ***
+
+ [u] -> [a.u.] 1.82288848426455E+03
+ [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
+ [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
+ [a.u.] -> [s] 2.41888432650478E-17
+ [a.u.] -> [fs] 2.41888432650478E-02
+ [a.u.] -> [J] 4.35974393937059E-18
+ [a.u.] -> [N] 8.23872205491840E-08
+ [a.u.] -> [K] 3.15774647902944E+05
+ [a.u.] -> [kJ/mol] 2.62549961709828E+03
+ [a.u.] -> [kcal/mol] 6.27509468713739E+02
+ [a.u.] -> [Pa] 2.94210107994716E+13
+ [a.u.] -> [bar] 2.94210107994716E+08
+ [a.u.] -> [atm] 2.90362800883016E+08
+ [a.u.] -> [eV] 2.72113838565563E+01
+ [a.u.] -> [Hz] 6.57968392072181E+15
+ [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
+ [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
+
+
+ CELL_TOP| Volume [angstrom^3]: 216.000
+ CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
+ CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
+ CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
+ CELL_TOP| Angle (b,c), alpha [degree]: 90.000
+ CELL_TOP| Angle (a,c), beta [degree]: 90.000
+ CELL_TOP| Angle (a,b), gamma [degree]: 90.000
+ CELL_TOP| Numerically orthorhombic: YES
+
+
+ SUBCELL GRID INFO FOR THE NONBONDED NEIGHBOR LISTS
+
+ NUMBER OF SUBCELLS :: 2 2 2
+ NUMBER OF PERIODIC IMAGES :: 1 1 1
+ NUMBER OF INTERACTING SUBCELLS :: 1 1 1
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ CELL| Volume [angstrom^3]: 216.000
+ CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000
+ CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000
+ CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000
+ CELL| Angle (b,c), alpha [degree]: 90.000
+ CELL| Angle (a,c), beta [degree]: 90.000
+ CELL| Angle (a,b), gamma [degree]: 90.000
+ CELL| Numerically orthorhombic: YES
+
+ CELL_REF| Volume [angstrom^3]: 216.000
+ CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
+ CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
+ CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
+ CELL_REF| Angle (b,c), alpha [degree]: 90.000
+ CELL_REF| Angle (a,c), beta [degree]: 90.000
+ CELL_REF| Angle (a,b), gamma [degree]: 90.000
+ CELL_REF| Numerically orthorhombic: YES
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+ RADII: ORBITAL BASIS in angstrom Kind Label Radius OCE Radius
+ 1 Si 3.133470 3.133470
+
+ RADII: SHELL SETS OF ORBITAL BASIS in angstrom Kind Label Set Radius
+ 1 Si 1 3.133470
+ 2 1.871900
+
+ RADII: PRIMITIVE GAUSSIANS OF ORBITAL BASIS in anKindomLabel Set Radius
+ 1 Si 1 0.706108
+ 1.174495
+ 1.946185
+ 3.133470
+ 1 Si 2 1.871900
+
+ RADII: GEMINAL BASIS in angstrom Kind Label Radius
+ 1 Si no basis
+
+ RADII: SHELL SETS OF GEMINAL BASIS in angstrom Kind Label Set Radius
+ 1 Si no basis
+
+ RADII: PRIMITIVE GEMINALS OF GEMINAL BASIS in angKindm Label Set Radius
+ 1 Si no basis
+
+ RADII: AUXILLIARY BASIS in angstrom Kind Label Radius OCE Radius
+ 1 Si no basis
+
+ RADII: SHELL SETS OF AUXILLIARY BASIS in angstromKind Label Set Radius
+ 1 Si no basis
+
+ RADII: PRIMITIVE GAUSSIANS OF AUXILLIARY BASIS inKindstLabel Set Radius
+ 1 Si no basis
+
+ RADII: LOCAL RI BASIS in angstrom Kind Label Radius OCE Radius
+ 1 Si no basis
+
+ RADII: SHELL SETS OF LOCAL RI BASIS in angstrom Kind Label Set Radius
+ 1 Si no basis
+
+ RADII: PRIMITIVE GAUSSIANS OF LOCAL RI BASIS in aKindroLabel Set Radius
+ 1 Si no basis
+
+ RADII: CORE CHARGE DISTRIBUTIONS in angstrom Kind Label Radius
+ 1 Si 1.169085
+
+ RADII: LOCAL PART OF GTH/ELP PP in angstrom Kind Label Radius
+ 1 Si 0.845813
+
+ RADII: NON-LOCAL PART OF GTH PP in angstrom Kind Label Radius
+ 1 Si 0.886790
+
+ RADII: ONE CENTER PROJECTORS in angstrom Kind Label Radius
+
+ DISTRIBUTION OF THE MOLECULES Process Number of molecules
+ 0 1
+ Sum 1
+
+ Process Kind Local molecules (global indices)
+ 0 1 1
+
+ DISTRIBUTION OF THE PARTICLES Process Number of particles
+ 0 1
+ Sum 1
+
+ Process Kind Local particles (global indices)
+ 0 1 1
+
+ DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
+ DFT| Multiplicity 1
+ DFT| Number of spin states 1
+ DFT| Charge 0
+ DFT| Self-interaction correction (SIC) NO
+ DFT| Cutoffs: density 1.000000E-10
+ DFT| gradient 1.000000E-10
+ DFT| tau 1.000000E-10
+ DFT| cutoff_smoothing_range 0.000000E+00
+ DFT| XC density smoothing NONE
+ DFT| XC derivatives PW
+ FUNCTIONAL| ROUTINE=NEW
+ FUNCTIONAL| PADE:
+ FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
+
+ QS| Method: GPW
+ QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
+ QS| Number of grid levels: 2
+ QS| Density cutoff [a.u.]: 140.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level 140.0
+ QS| 2) grid level 46.7
+ QS| Grid level progression factor: 3.0
+ QS| Relative density cutoff [a.u.]: 12.5
+ QS| Consistent realspace mapping and integration
+ QS| Interaction thresholds: eps_pgf_orb: 3.2E-02
+ QS| eps_filter_matrix: 0.0E+00
+ QS| eps_core_charge: 1.0E-05
+ QS| eps_rho_gspace: 1.0E-03
+ QS| eps_rho_rspace: 1.0E-03
+ QS| eps_gvg_rspace: 3.2E-02
+ QS| eps_ppl: 1.0E-02
+ QS| eps_ppnl: 3.2E-04
+
+
+ ATOMIC KIND INFORMATION
+
+ 1. Atomic kind: Si Number of atoms: 1
+
+ Orbital Basis Set DZVP-GTH-PADE
+
+ Number of orbital shell sets: 2
+ Number of orbital shells: 5
+ Number of primitive Cartesian functions: 5
+ Number of Cartesian basis functions: 14
+ Number of spherical basis functions: 13
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 3s 1.203242 0.269412
+ 0.468841 -0.102290
+ 0.167986 -0.147195
+ 0.057562 -0.015996
+
+ 1 2 4s 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.083755
+
+ 1 3 4px 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+ 1 3 4py 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+ 1 3 4pz 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+
+ 1 4 5px 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+ 1 4 5py 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+ 1 4 5pz 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+
+ 2 1 3dx2 0.450000 0.406941
+ 2 1 3dxy 0.450000 0.704842
+ 2 1 3dxz 0.450000 0.704842
+ 2 1 3dy2 0.450000 0.406941
+ 2 1 3dyz 0.450000 0.704842
+ 2 1 3dz2 0.450000 0.406941
+
+ Potential information for GTH-PADE-q4
+
+ Description: Goedecker-Teter-Hutter pseudopotential
+ Goedecker et al., PRB 54, 1703 (1996)
+ Hartwigsen et al., PRB 58, 3641 (1998)
+ Krack, TCA 114, 145 (2005)
+
+ Gaussian exponent of the core charge distribution: 2.582645
+ Electronic configuration (s p d ...): 2 2
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.440000 -7.336103
+
+ Parameters of the non-local part of the GTH pseudopotential:
+
+ l r(l) h(i,j,l)
+
+ 0 0.422738 5.906928 -1.261894
+ -1.261894 3.258196
+ 1 0.484278 2.727013
+
+
+ MOLECULE KIND INFORMATION
+
+
+ All atoms are their own molecule, skipping detailed information
+
+
+ TOTAL NUMBERS AND MAXIMUM NUMBERS
+
+ Total number of - Atomic kinds: 1
+ - Atoms: 1
+ - Shell sets: 2
+ - Shells: 5
+ - Primitive Cartesian functions: 5
+ - Cartesian basis functions: 14
+ - Spherical basis functions: 13
+
+ Maximum angular momentum of- Orbital basis functions: 2
+ - Local part of the GTH pseudopotential: 0
+ - Non-local part of the GTH pseudopotential: 2
+
+
+ MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
+
+ Atom Kind Element X Y Z Z(eff) Mass
+
+ 1 1 Si 14 0.000000 0.000000 0.000000 4.00 28.0855
+
+
+
+ REQUESTED STRUCTURE DATA
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 100
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-03
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: DIRECT_P_MIXING
+ --------------------------------------------------------
+ No outer SCF
+
+ PW_GRID| Information for grid number 1
+ PW_GRID| Cutoff [a.u.] 140.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -32 31 Points: 64
+ PW_GRID| Bounds 2 -32 31 Points: 64
+ PW_GRID| Bounds 3 -32 31 Points: 64
+ PW_GRID| Volume element (a.u.^3) 0.5560E-02 Volume (a.u.^3) 1457.6403
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 2
+ PW_GRID| Cutoff [a.u.] 46.7
+ 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) 0.3124E-01 Volume (a.u.^3) 1457.6403
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 1
+ RS_GRID| Bounds 1 -32 31 Points: 64
+ RS_GRID| Bounds 2 -32 31 Points: 64
+ RS_GRID| Bounds 3 -32 31 Points: 64
+
+ RS_GRID| Information for grid number 2
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ DISTRIBUTION OF THE PARTICLES (ROWS)
+ Process row Number of particles Number of matrix rows
+ 0 1 -1
+ Sum 1 -1
+
+ DISTRIBUTION OF THE PARTICLES (COLUMNS)
+ Process col Number of particles Number of matrix columns
+ 0 1 -1
+ Sum 1 -1
+
+ <distribution_2d> { id_nr= 1 ref_count= 1,
+ n_row_distribution= 1,
+ row_distribution= ( 0,),
+ n_col_distribution= 1,
+ col_distribution= ( 0,),
+ n_local_rows= ( 1,),
+ local_rows=(
+( 1 )
+ ),
+ n_local_cols= ( 1,),
+ local_cols=(
+( 1 )
+ ),
+ blacs_env= group= 0, ref_count= 5,
+ mepos=( 0, 0),
+ num_pe=( 1, 1),
+ blacs2mpi= 0
+ para_env=<cp_para_env id= 0>,
+ my_pid= 0, n_pid= 1 }
+ }
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 7
+ Total number of matrix elements: 1183
+ Average number of particle pairs: 7
+ Maximum number of particle pairs: 7
+ Average number of matrix element: 1183
+ Maximum number of matrix elements: 1183
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 1
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 1
+ Maximum number of blocks per CPU: 1
+ Average number of matrix elements per CPU: 179
+ Maximum number of matrix elements per CPU: 179
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 4
+ Number of occupied orbitals: 2
+ Number of molecular orbitals: 2
+
+ Number of orbital functions: 13
+ Number of independent orbital functions: 13
+
+ Extrapolation method: initial_guess
+
+ Atomic guess: The first density matrix is obtained in terms of atomic orbitals
+ and electronic configurations assigned to each atomic kind
+
+ Guess for atomic kind: Si
+
+ Electronic structure
+ Total number of core electrons 10.00
+ Total number of valence electrons 4.00
+ Total number of electrons 14.00
+ Multiplicity not specified
+ S [ 2.00 2.00] 2.00
+ P [ 6.00] 2.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 0.191310 -3.618313869735
+ 2 0.731569E-01 -3.691159009622
+ 3 0.405574E-02 -3.699900512584
+ 4 0.328704E-02 -3.699908407293
+ 5 0.320845E-02 -3.699909118998
+ 6 0.316809E-02 -3.699909477757
+ 7 0.331859E-05 -3.699923449535
+ 8 0.110258E-06 -3.699923449550
+
+ Energy components [Hartree] Total Energy :: -3.699923449550
+ Band Energy :: -1.012729790251
+ Kinetic Energy :: 1.397012768229
+ Potential Energy :: -5.096936217779
+ Virial (-V/T) :: 3.648453567279
+ Core Energy :: -5.703543362687
+ XC Energy :: -0.980691562795
+ Coulomb Energy :: 2.984311475932
+ Total Pseudopotential Energy :: -7.145739758818
+ Local Pseudopotential Energy :: -7.987908627736
+ Nonlocal Pseudopotential Energy :: 0.842168868918
+ Confinement :: 0.451836279031
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 2.000 -0.378230 -10.292155
+
+ 1 1 2.000 -0.128135 -3.486734
+
+ Re-scaling the density matrix to get the right number of electrons
+ # Electrons Trace(P) Scaling factor
+ 4 3.964 1.009
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9990104815 0.0009895185
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033824072
+ Total charge density g-space grids: -0.0033824072
+
+
+ Core Hamiltonian energy: 2.0193102260
+ Hartree energy: 5.4724740726
+ Exchange-correlation energy: -0.9887724773
+ Coulomb (electron-electron) energy: 1.1651958770
+ Maximum deviation from MO S-orthonormality 0.1000E+01
+ Minimum/Maximum MO magnitude 0.0000E+00 0.0000E+00
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.73593493 -3.7549806068 -3.75E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9990131536 0.0009868464
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033850793
+ Total charge density g-space grids: -0.0033850793
+
+
+ Core Hamiltonian energy: 1.9753444472
+ Hartree energy: 5.5142645166
+ Exchange-correlation energy: -0.9819822589
+ Coulomb (electron-electron) energy: 1.1402168871
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.9214E+00 0.9953E+00
+
+ DIIS | The SCF DIIS buffer was allocated and initialized
+
+ DIIS | Current SCF DIIS buffer size: 1
+ DIIS | Maximum SCF DIIS error vector element: 2.954E-02
+ DIIS | Current SCF convergence: 7.359E-01
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 2 P_Mix/Diag. 0.40E+00 0.1 1.12637451 -3.7503657233 4.61E-03
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9990092806 0.0009907194
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033812063
+ Total charge density g-space grids: -0.0033812063
+
+
+ Core Hamiltonian energy: 1.9597870456
+ Hartree energy: 5.5248227500
+ Exchange-correlation energy: -0.9765414845
+ Coulomb (electron-electron) energy: 1.1264410580
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.9590E+00 0.1013E+01
+
+ DIIS | Current SCF DIIS buffer size: 2
+ DIIS | Maximum SCF DIIS error vector element: 3.082E-02
+ DIIS | Current SCF convergence: 1.126E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 3 P_Mix/Diag. 0.40E+00 0.1 1.08809980 -3.7499241170 4.42E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989762690 0.0010237310
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033481947
+ Total charge density g-space grids: -0.0033481947
+
+
+ Core Hamiltonian energy: 1.9550706747
+ Hartree energy: 5.5254933744
+ Exchange-correlation energy: -0.9729614167
+ Coulomb (electron-electron) energy: 1.1192694234
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.9774E+00 0.1019E+01
+
+ DIIS | Current SCF DIIS buffer size: 3
+ DIIS | Maximum SCF DIIS error vector element: 3.920E-02
+ DIIS | Current SCF convergence: 1.088E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 4 P_Mix/Diag. 0.40E+00 0.1 0.97958548 -3.7503897958 -4.66E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989953576 0.0010046424
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033672833
+ Total charge density g-space grids: -0.0033672833
+
+
+ Core Hamiltonian energy: 1.9504675655
+ Hartree energy: 5.5312139714
+ Exchange-correlation energy: -0.9729379657
+ Coulomb (electron-electron) energy: 1.1177533368
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.9681E+00 0.1020E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 3.755E-02
+ DIIS | Current SCF convergence: 9.796E-01
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 5 P_Mix/Diag. 0.40E+00 0.1 1.29307407 -3.7492488570 1.14E-03
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989967505 0.0010032495
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033686762
+ Total charge density g-space grids: -0.0033686762
+
+
+ Core Hamiltonian energy: 1.9489092495
+ Hartree energy: 5.5323898458
+ Exchange-correlation energy: -0.9723439541
+ Coulomb (electron-electron) energy: 1.1162974010
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.9723E+00 0.1022E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 3.417E-02
+ DIIS | Current SCF convergence: 1.293E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 6 P_Mix/Diag. 0.40E+00 0.1 0.96385578 -3.7490372869 2.12E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989715689 0.0010284311
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033434946
+ Total charge density g-space grids: -0.0033434946
+
+
+ Core Hamiltonian energy: 1.9487633583
+ Hartree energy: 5.5320052897
+ Exchange-correlation energy: -0.9719310339
+ Coulomb (electron-electron) energy: 1.1154831828
+ Maximum deviation from MO S-orthonormality 0.5551E-15
+ Minimum/Maximum MO magnitude 0.9757E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 3.749E-02
+ DIIS | Current SCF convergence: 9.639E-01
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 7 P_Mix/Diag. 0.40E+00 0.1 0.96023045 -3.7491548140 -1.18E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989923940 0.0010076060
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033643197
+ Total charge density g-space grids: -0.0033643197
+
+
+ Core Hamiltonian energy: 1.9483707420
+ Hartree energy: 5.5327870546
+ Exchange-correlation energy: -0.9720334466
+ Coulomb (electron-electron) energy: 1.1155764763
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.9743E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 3.657E-02
+ DIIS | Current SCF convergence: 9.602E-01
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 8 P_Mix/Diag. 0.40E+00 0.1 1.37943795 -3.7488680781 2.87E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989929503 0.0010070497
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033648759
+ Total charge density g-space grids: -0.0033648759
+
+
+ Core Hamiltonian energy: 1.9479712374
+ Hartree energy: 5.5331112377
+ Exchange-correlation energy: -0.9718801627
+ Coulomb (electron-electron) energy: 1.1152388579
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.9733E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 3.678E-02
+ DIIS | Current SCF convergence: 1.379E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 9 P_Mix/Diag. 0.40E+00 0.1 1.15427471 -3.7487901157 7.80E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989723318 0.0010276682
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033442575
+ Total charge density g-space grids: -0.0033442575
+
+
+ Core Hamiltonian energy: 1.9479727733
+ Hartree energy: 5.5329924617
+ Exchange-correlation energy: -0.9718301660
+ Coulomb (electron-electron) energy: 1.1150725212
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.9744E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.189E-02
+ DIIS | Current SCF convergence: 1.154E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 10 P_Mix/Diag. 0.40E+00 0.1 1.16134313 -3.7488573592 -6.72E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989913383 0.0010086617
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033632639
+ Total charge density g-space grids: -0.0033632639
+
+
+ Core Hamiltonian energy: 1.9480309372
+ Hartree energy: 5.5330804102
+ Exchange-correlation energy: -0.9718683076
+ Coulomb (electron-electron) energy: 1.1152200799
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.9747E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 3.926E-02
+ DIIS | Current SCF convergence: 1.161E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 11 P_Mix/Diag. 0.40E+00 0.1 1.45602988 -3.7487493883 1.08E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989906314 0.0010093686
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033625571
+ Total charge density g-space grids: -0.0033625571
+
+
+ Core Hamiltonian energy: 1.9477549876
+ Hartree energy: 5.5332976257
+ Exchange-correlation energy: -0.9717747091
+ Coulomb (electron-electron) energy: 1.1150171499
+ Maximum deviation from MO S-orthonormality 0.3331E-15
+ Minimum/Maximum MO magnitude 0.9732E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 3.878E-02
+ DIIS | Current SCF convergence: 1.456E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 12 P_Mix/Diag. 0.40E+00 0.1 1.33961256 -3.7487145240 3.49E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989747525 0.0010252475
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033466782
+ Total charge density g-space grids: -0.0033466782
+
+
+ Core Hamiltonian energy: 1.9477041039
+ Hartree energy: 5.5332938980
+ Exchange-correlation energy: -0.9717584165
+ Coulomb (electron-electron) energy: 1.1149266981
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.9737E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.599E-02
+ DIIS | Current SCF convergence: 1.340E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 13 P_Mix/Diag. 0.40E+00 0.1 1.35766079 -3.7487528428 -3.83E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989899681 0.0010100319
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033618937
+ Total charge density g-space grids: -0.0033618937
+
+
+ Core Hamiltonian energy: 1.9477477999
+ Hartree energy: 5.5333125792
+ Exchange-correlation energy: -0.9717668029
+ Coulomb (electron-electron) energy: 1.1150036320
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.9740E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.604E-02
+ DIIS | Current SCF convergence: 1.358E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 14 P_Mix/Diag. 0.40E+00 0.1 1.51801948 -3.7486988520 5.40E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989886757 0.0010113243
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033606014
+ Total charge density g-space grids: -0.0033606014
+
+
+ Core Hamiltonian energy: 1.9475631850
+ Hartree energy: 5.5334525897
+ Exchange-correlation energy: -0.9717067285
+ Coulomb (electron-electron) energy: 1.1148699688
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.9730E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.023E-02
+ DIIS | Current SCF convergence: 1.518E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 15 P_Mix/Diag. 0.40E+00 0.1 1.47060670 -3.7486833819 1.55E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989776439 0.0010223561
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033495695
+ Total charge density g-space grids: -0.0033495695
+
+
+ Core Hamiltonian energy: 1.9475086678
+ Hartree energy: 5.5334746245
+ Exchange-correlation energy: -0.9716916787
+ Coulomb (electron-electron) energy: 1.1148086952
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.9732E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.893E-02
+ DIIS | Current SCF convergence: 1.471E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 16 P_Mix/Diag. 0.40E+00 0.1 1.48458223 -3.7487008145 -1.74E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989884025 0.0010115975
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033603282
+ Total charge density g-space grids: -0.0033603282
+
+
+ Core Hamiltonian energy: 1.9475138458
+ Hartree energy: 5.5334938745
+ Exchange-correlation energy: -0.9716906505
+ Coulomb (electron-electron) energy: 1.1148342399
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.9734E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.042E-02
+ DIIS | Current SCF convergence: 1.485E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 17 P_Mix/Diag. 0.40E+00 0.1 1.55589728 -3.7486753584 2.55E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989871688 0.0010128312
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033590944
+ Total charge density g-space grids: -0.0033590944
+
+
+ Core Hamiltonian energy: 1.9474160158
+ Hartree energy: 5.5335661098
+ Exchange-correlation energy: -0.9716590240
+ Coulomb (electron-electron) energy: 1.1147623992
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.107E-02
+ DIIS | Current SCF convergence: 1.556E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 18 P_Mix/Diag. 0.40E+00 0.1 1.53940659 -3.7486693265 6.03E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989801326 0.0010198674
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033520583
+ Total charge density g-space grids: -0.0033520583
+
+
+ Core Hamiltonian energy: 1.9473816839
+ Hartree energy: 5.5335833394
+ Exchange-correlation energy: -0.9716485427
+ Coulomb (electron-electron) energy: 1.1147281477
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.9730E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.052E-02
+ DIIS | Current SCF convergence: 1.539E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 19 P_Mix/Diag. 0.40E+00 0.1 1.54640513 -3.7486759475 -6.62E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989870948 0.0010129052
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033590204
+ Total charge density g-space grids: -0.0033590204
+
+
+ Core Hamiltonian energy: 1.9473767062
+ Hartree energy: 5.5335969347
+ Exchange-correlation energy: -0.9716468860
+ Coulomb (electron-electron) energy: 1.1147341745
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.9731E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.254E-02
+ DIIS | Current SCF convergence: 1.546E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 20 P_Mix/Diag. 0.40E+00 0.1 1.57401686 -3.7486656733 1.03E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989861744 0.0010138256
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033581001
+ Total charge density g-space grids: -0.0033581001
+
+
+ Core Hamiltonian energy: 1.9473337893
+ Hartree energy: 5.5336281064
+ Exchange-correlation energy: -0.9716329698
+ Coulomb (electron-electron) energy: 1.1147022204
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.146E-02
+ DIIS | Current SCF convergence: 1.574E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 21 P_Mix/Diag. 0.40E+00 0.1 1.56871467 -3.7486635022 2.17E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989818957 0.0010181043
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033538214
+ Total charge density g-space grids: -0.0033538214
+
+
+ Core Hamiltonian energy: 1.9473173247
+ Hartree energy: 5.5336369699
+ Exchange-correlation energy: -0.9716275328
+ Coulomb (electron-electron) energy: 1.1146864829
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.121E-02
+ DIIS | Current SCF convergence: 1.569E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 22 P_Mix/Diag. 0.40E+00 0.1 1.57158787 -3.7486656664 -2.16E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989861843 0.0010138157
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033581100
+ Total charge density g-space grids: -0.0033581100
+
+
+ Core Hamiltonian energy: 1.9473136689
+ Hartree energy: 5.5336435301
+ Exchange-correlation energy: -0.9716268146
+ Coulomb (electron-electron) energy: 1.1146876465
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.340E-02
+ DIIS | Current SCF convergence: 1.572E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 23 P_Mix/Diag. 0.40E+00 0.1 1.58148065 -3.7486620437 3.62E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989855737 0.0010144263
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033574994
+ Total charge density g-space grids: -0.0033574994
+
+
+ Core Hamiltonian energy: 1.9472969139
+ Hartree energy: 5.5336556011
+ Exchange-correlation energy: -0.9716213498
+ Coulomb (electron-electron) energy: 1.1146750644
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.162E-02
+ DIIS | Current SCF convergence: 1.581E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 24 P_Mix/Diag. 0.40E+00 0.1 1.57985892 -3.7486612630 7.81E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989830261 0.0010169739
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033549518
+ Total charge density g-space grids: -0.0033549518
+
+
+ Core Hamiltonian energy: 1.9472900115
+ Hartree energy: 5.5336594985
+ Exchange-correlation energy: -0.9716189175
+ Coulomb (electron-electron) energy: 1.1146686376
+ Maximum deviation from MO S-orthonormality 0.2331E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.148E-02
+ DIIS | Current SCF convergence: 1.580E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 25 P_Mix/Diag. 0.40E+00 0.1 1.58094465 -3.7486618356 -5.73E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989856042 0.0010143958
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033575299
+ Total charge density g-space grids: -0.0033575299
+
+
+ Core Hamiltonian energy: 1.9472884647
+ Hartree energy: 5.5336620019
+ Exchange-correlation energy: -0.9716187607
+ Coulomb (electron-electron) energy: 1.1146688880
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.372E-02
+ DIIS | Current SCF convergence: 1.581E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 26 P_Mix/Diag. 0.40E+00 0.1 1.58433190 -3.7486607223 1.11E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989852224 0.0010147776
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033571481
+ Total charge density g-space grids: -0.0033571481
+
+
+ Core Hamiltonian energy: 1.9472823237
+ Hartree energy: 5.5336664220
+ Exchange-correlation energy: -0.9716167447
+ Coulomb (electron-electron) energy: 1.1146642643
+ Maximum deviation from MO S-orthonormality 0.5551E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.168E-02
+ DIIS | Current SCF convergence: 1.584E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 27 P_Mix/Diag. 0.40E+00 0.1 1.58387336 -3.7486604271 2.95E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989837181 0.0010162819
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033556438
+ Total charge density g-space grids: -0.0033556438
+
+
+ Core Hamiltonian energy: 1.9472795661
+ Hartree energy: 5.5336680677
+ Exchange-correlation energy: -0.9716157081
+ Coulomb (electron-electron) energy: 1.1146617722
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.158E-02
+ DIIS | Current SCF convergence: 1.584E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 28 P_Mix/Diag. 0.40E+00 0.1 1.58427163 -3.7486605024 -7.53E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989852497 0.0010147503
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033571754
+ Total charge density g-space grids: -0.0033571754
+
+
+ Core Hamiltonian energy: 1.9472790862
+ Hartree energy: 5.5336688522
+ Exchange-correlation energy: -0.9716157451
+ Coulomb (electron-electron) energy: 1.1146618748
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.384E-02
+ DIIS | Current SCF convergence: 1.584E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 29 P_Mix/Diag. 0.40E+00 0.1 1.58538735 -3.7486602349 2.68E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989850182 0.0010149818
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033569439
+ Total charge density g-space grids: -0.0033569439
+
+
+ Core Hamiltonian energy: 1.9472769072
+ Hartree energy: 5.5336704312
+ Exchange-correlation energy: -0.9716150250
+ Coulomb (electron-electron) energy: 1.1146602411
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.170E-02
+ DIIS | Current SCF convergence: 1.585E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 30 P_Mix/Diag. 0.40E+00 0.1 1.58528232 -3.7486601147 1.20E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989841328 0.0010158672
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033560585
+ Total charge density g-space grids: -0.0033560585
+
+
+ Core Hamiltonian energy: 1.9472757994
+ Hartree energy: 5.5336711414
+ Exchange-correlation energy: -0.9716145781
+ Coulomb (electron-electron) energy: 1.1146592814
+ Maximum deviation from MO S-orthonormality 0.5551E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.162E-02
+ DIIS | Current SCF convergence: 1.585E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 31 P_Mix/Diag. 0.40E+00 0.1 1.58542789 -3.7486600655 4.93E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989850373 0.0010149627
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033569630
+ Total charge density g-space grids: -0.0033569630
+
+
+ Core Hamiltonian energy: 1.9472757135
+ Hartree energy: 5.5336713179
+ Exchange-correlation energy: -0.9716146517
+ Coulomb (electron-electron) energy: 1.1146593498
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.388E-02
+ DIIS | Current SCF convergence: 1.585E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 32 P_Mix/Diag. 0.40E+00 0.1 1.58577604 -3.7486600484 1.71E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989848994 0.0010151006
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033568251
+ Total charge density g-space grids: -0.0033568251
+
+
+ Core Hamiltonian energy: 1.9472749533
+ Hartree energy: 5.5336718781
+ Exchange-correlation energy: -0.9716143986
+ Coulomb (electron-electron) energy: 1.1146587874
+ Maximum deviation from MO S-orthonormality 0.2109E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 33 P_Mix/Diag. 0.40E+00 0.1 1.58576962 -3.7486599954 5.31E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989843789 0.0010156211
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033563046
+ Total charge density g-space grids: -0.0033563046
+
+
+ Core Hamiltonian energy: 1.9472744902
+ Hartree energy: 5.5336722011
+ Exchange-correlation energy: -0.9716141969
+ Coulomb (electron-electron) energy: 1.1146584087
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.163E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 34 P_Mix/Diag. 0.40E+00 0.1 1.58582352 -3.7486599337 6.17E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989849114 0.0010150886
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033568371
+ Total charge density g-space grids: -0.0033568371
+
+
+ Core Hamiltonian energy: 1.9472745171
+ Hartree energy: 5.5336721973
+ Exchange-correlation energy: -0.9716142594
+ Coulomb (electron-electron) energy: 1.1146584566
+ Maximum deviation from MO S-orthonormality 0.5551E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.389E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 35 P_Mix/Diag. 0.40E+00 0.1 1.58592123 -3.7486599732 -3.95E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989848300 0.0010151700
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033567557
+ Total charge density g-space grids: -0.0033567557
+
+
+ Core Hamiltonian energy: 1.9472742546
+ Hartree energy: 5.5336723968
+ Exchange-correlation energy: -0.9716141711
+ Coulomb (electron-electron) energy: 1.1146582677
+ Maximum deviation from MO S-orthonormality 0.5551E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 36 P_Mix/Diag. 0.40E+00 0.1 1.58593622 -3.7486599479 2.53E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989845242 0.0010154758
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033564499
+ Total charge density g-space grids: -0.0033564499
+
+
+ Core Hamiltonian energy: 1.9472740491
+ Hartree energy: 5.5336725533
+ Exchange-correlation energy: -0.9716140746
+ Coulomb (electron-electron) energy: 1.1146581110
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.163E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 37 P_Mix/Diag. 0.40E+00 0.1 1.58595674 -3.7486599003 4.75E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989848372 0.0010151628
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033567628
+ Total charge density g-space grids: -0.0033567628
+
+
+ Core Hamiltonian energy: 1.9472740935
+ Hartree energy: 5.5336725121
+ Exchange-correlation energy: -0.9716141182
+ Coulomb (electron-electron) energy: 1.1146581428
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.389E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 38 P_Mix/Diag. 0.40E+00 0.1 1.58597720 -3.7486599408 -4.04E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847894 0.0010152106
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033567150
+ Total charge density g-space grids: -0.0033567150
+
+
+ Core Hamiltonian energy: 1.9472740036
+ Hartree energy: 5.5336725842
+ Exchange-correlation energy: -0.9716140875
+ Coulomb (electron-electron) energy: 1.1146580815
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 39 P_Mix/Diag. 0.40E+00 0.1 1.58599241 -3.7486599279 1.29E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989846097 0.0010153903
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033565354
+ Total charge density g-space grids: -0.0033565354
+
+
+ Core Hamiltonian energy: 1.9472739061
+ Hartree energy: 5.5336726645
+ Exchange-correlation energy: -0.9716140385
+ Coulomb (electron-electron) energy: 1.1146580123
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.163E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 40 P_Mix/Diag. 0.40E+00 0.1 1.58600057 -3.7486598961 3.18E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847935 0.0010152065
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033567192
+ Total charge density g-space grids: -0.0033567192
+
+
+ Core Hamiltonian energy: 1.9472739424
+ Hartree energy: 5.5336726265
+ Exchange-correlation energy: -0.9716140665
+ Coulomb (electron-electron) energy: 1.1146580325
+ Maximum deviation from MO S-orthonormality 0.2331E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.389E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 41 P_Mix/Diag. 0.40E+00 0.1 1.58599985 -3.7486599258 -2.97E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847655 0.0010152345
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566912
+ Total charge density g-space grids: -0.0033566912
+
+
+ Core Hamiltonian energy: 1.9472739119
+ Hartree energy: 5.5336726532
+ Exchange-correlation energy: -0.9716140559
+ Coulomb (electron-electron) energy: 1.1146580138
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 42 P_Mix/Diag. 0.40E+00 0.1 1.58601097 -3.7486599189 6.87E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989846600 0.0010153400
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033565857
+ Total charge density g-space grids: -0.0033565857
+
+
+ Core Hamiltonian energy: 1.9472738627
+ Hartree energy: 5.5336726963
+ Exchange-correlation energy: -0.9716140298
+ Coulomb (electron-electron) energy: 1.1146579811
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 43 P_Mix/Diag. 0.40E+00 0.1 1.58601442 -3.7486598989 2.00E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847679 0.0010152321
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566935
+ Total charge density g-space grids: -0.0033566935
+
+
+ Core Hamiltonian energy: 1.9472738876
+ Hartree energy: 5.5336726693
+ Exchange-correlation energy: -0.9716140471
+ Coulomb (electron-electron) energy: 1.1146579935
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.389E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 44 P_Mix/Diag. 0.40E+00 0.1 1.58600961 -3.7486599184 -1.95E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847515 0.0010152485
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566772
+ Total charge density g-space grids: -0.0033566772
+
+
+ Core Hamiltonian energy: 1.9472738774
+ Hartree energy: 5.5336726795
+ Exchange-correlation energy: -0.9716140434
+ Coulomb (electron-electron) energy: 1.1146579885
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 45 P_Mix/Diag. 0.40E+00 0.1 1.58601689 -3.7486599146 3.79E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989846896 0.0010153104
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566152
+ Total charge density g-space grids: -0.0033566152
+
+
+ Core Hamiltonian energy: 1.9472738513
+ Hartree energy: 5.5336727035
+ Exchange-correlation energy: -0.9716140290
+ Coulomb (electron-electron) energy: 1.1146579721
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 46 P_Mix/Diag. 0.40E+00 0.1 1.58601844 -3.7486599024 1.22E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847528 0.0010152472
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566785
+ Total charge density g-space grids: -0.0033566785
+
+
+ Core Hamiltonian energy: 1.9472738671
+ Hartree energy: 5.5336726859
+ Exchange-correlation energy: -0.9716140394
+ Coulomb (electron-electron) energy: 1.1146579796
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 47 P_Mix/Diag. 0.40E+00 0.1 1.58601411 -3.7486599145 -1.22E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847433 0.0010152567
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566690
+ Total charge density g-space grids: -0.0033566690
+
+
+ Core Hamiltonian energy: 1.9472738638
+ Hartree energy: 5.5336726901
+ Exchange-correlation energy: -0.9716140382
+ Coulomb (electron-electron) energy: 1.1146579787
+ Maximum deviation from MO S-orthonormality 0.3331E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 48 P_Mix/Diag. 0.40E+00 0.1 1.58601864 -3.7486599124 2.14E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847069 0.0010152931
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566326
+ Total charge density g-space grids: -0.0033566326
+
+
+ Core Hamiltonian energy: 1.9472738494
+ Hartree energy: 5.5336727036
+ Exchange-correlation energy: -0.9716140300
+ Coulomb (electron-electron) energy: 1.1146579700
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 49 P_Mix/Diag. 0.40E+00 0.1 1.58601940 -3.7486599051 7.33E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847440 0.0010152560
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566697
+ Total charge density g-space grids: -0.0033566697
+
+
+ Core Hamiltonian energy: 1.9472738592
+ Hartree energy: 5.5336726928
+ Exchange-correlation energy: -0.9716140363
+ Coulomb (electron-electron) energy: 1.1146579744
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 50 P_Mix/Diag. 0.40E+00 0.1 1.58601633 -3.7486599125 -7.37E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847385 0.0010152615
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566641
+ Total charge density g-space grids: -0.0033566641
+
+
+ Core Hamiltonian energy: 1.9472738582
+ Hartree energy: 5.5336726945
+ Exchange-correlation energy: -0.9716140358
+ Coulomb (electron-electron) energy: 1.1146579746
+ Maximum deviation from MO S-orthonormality 0.3331E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 51 P_Mix/Diag. 0.40E+00 0.1 1.58601908 -3.7486599112 1.22E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847171 0.0010152829
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566428
+ Total charge density g-space grids: -0.0033566428
+
+
+ Core Hamiltonian energy: 1.9472738500
+ Hartree energy: 5.5336727024
+ Exchange-correlation energy: -0.9716140311
+ Coulomb (electron-electron) energy: 1.1146579699
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 52 P_Mix/Diag. 0.40E+00 0.1 1.58601947 -3.7486599069 4.36E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847389 0.0010152611
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566645
+ Total charge density g-space grids: -0.0033566645
+
+
+ Core Hamiltonian energy: 1.9472738559
+ Hartree energy: 5.5336726958
+ Exchange-correlation energy: -0.9716140348
+ Coulomb (electron-electron) energy: 1.1146579725
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 53 P_Mix/Diag. 0.40E+00 0.1 1.58601749 -3.7486599113 -4.41E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847356 0.0010152644
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566613
+ Total charge density g-space grids: -0.0033566613
+
+
+ Core Hamiltonian energy: 1.9472738556
+ Hartree energy: 5.5336726966
+ Exchange-correlation energy: -0.9716140347
+ Coulomb (electron-electron) energy: 1.1146579729
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 54 P_Mix/Diag. 0.40E+00 0.1 1.58601913 -3.7486599106 7.02E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847231 0.0010152769
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566487
+ Total charge density g-space grids: -0.0033566487
+
+
+ Core Hamiltonian energy: 1.9472738510
+ Hartree energy: 5.5336727011
+ Exchange-correlation energy: -0.9716140320
+ Coulomb (electron-electron) energy: 1.1146579702
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 55 P_Mix/Diag. 0.40E+00 0.1 1.58601934 -3.7486599080 2.58E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847358 0.0010152642
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566615
+ Total charge density g-space grids: -0.0033566615
+
+
+ Core Hamiltonian energy: 1.9472738545
+ Hartree energy: 5.5336726972
+ Exchange-correlation energy: -0.9716140342
+ Coulomb (electron-electron) energy: 1.1146579717
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 56 P_Mix/Diag. 0.40E+00 0.1 1.58601812 -3.7486599106 -2.61E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847340 0.0010152660
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566596
+ Total charge density g-space grids: -0.0033566596
+
+
+ Core Hamiltonian energy: 1.9472738544
+ Hartree energy: 5.5336726976
+ Exchange-correlation energy: -0.9716140341
+ Coulomb (electron-electron) energy: 1.1146579720
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 57 P_Mix/Diag. 0.40E+00 0.1 1.58601909 -3.7486599102 4.06E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847266 0.0010152734
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566522
+ Total charge density g-space grids: -0.0033566522
+
+
+ Core Hamiltonian energy: 1.9472738517
+ Hartree energy: 5.5336727002
+ Exchange-correlation energy: -0.9716140325
+ Coulomb (electron-electron) energy: 1.1146579705
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 58 P_Mix/Diag. 0.40E+00 0.1 1.58601921 -3.7486599087 1.52E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847341 0.0010152659
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566597
+ Total charge density g-space grids: -0.0033566597
+
+
+ Core Hamiltonian energy: 1.9472738538
+ Hartree energy: 5.5336726979
+ Exchange-correlation energy: -0.9716140338
+ Coulomb (electron-electron) energy: 1.1146579714
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 59 P_Mix/Diag. 0.40E+00 0.1 1.58601847 -3.7486599102 -1.54E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847330 0.0010152670
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566586
+ Total charge density g-space grids: -0.0033566586
+
+
+ Core Hamiltonian energy: 1.9472738538
+ Hartree energy: 5.5336726981
+ Exchange-correlation energy: -0.9716140338
+ Coulomb (electron-electron) energy: 1.1146579716
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 60 P_Mix/Diag. 0.40E+00 0.1 1.58601904 -3.7486599100 2.36E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847286 0.0010152714
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566543
+ Total charge density g-space grids: -0.0033566543
+
+
+ Core Hamiltonian energy: 1.9472738522
+ Hartree energy: 5.5336726997
+ Exchange-correlation energy: -0.9716140329
+ Coulomb (electron-electron) energy: 1.1146579707
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 61 P_Mix/Diag. 0.40E+00 0.1 1.58601911 -3.7486599091 8.96E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847330 0.0010152670
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566587
+ Total charge density g-space grids: -0.0033566587
+
+
+ Core Hamiltonian energy: 1.9472738535
+ Hartree energy: 5.5336726983
+ Exchange-correlation energy: -0.9716140336
+ Coulomb (electron-electron) energy: 1.1146579713
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 62 P_Mix/Diag. 0.40E+00 0.1 1.58601867 -3.7486599100 -9.09E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847324 0.0010152676
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566581
+ Total charge density g-space grids: -0.0033566581
+
+
+ Core Hamiltonian energy: 1.9472738535
+ Hartree energy: 5.5336726984
+ Exchange-correlation energy: -0.9716140336
+ Coulomb (electron-electron) energy: 1.1146579714
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 63 P_Mix/Diag. 0.40E+00 0.1 1.58601901 -3.7486599099 1.37E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847298 0.0010152702
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566555
+ Total charge density g-space grids: -0.0033566555
+
+
+ Core Hamiltonian energy: 1.9472738526
+ Hartree energy: 5.5336726993
+ Exchange-correlation energy: -0.9716140331
+ Coulomb (electron-electron) energy: 1.1146579709
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 64 P_Mix/Diag. 0.40E+00 0.1 1.58601905 -3.7486599093 5.27E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847324 0.0010152676
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566581
+ Total charge density g-space grids: -0.0033566581
+
+
+ Core Hamiltonian energy: 1.9472738533
+ Hartree energy: 5.5336726985
+ Exchange-correlation energy: -0.9716140335
+ Coulomb (electron-electron) energy: 1.1146579712
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 65 P_Mix/Diag. 0.40E+00 0.1 1.58601879 -3.7486599099 -5.34E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847320 0.0010152680
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566577
+ Total charge density g-space grids: -0.0033566577
+
+
+ Core Hamiltonian energy: 1.9472738533
+ Hartree energy: 5.5336726986
+ Exchange-correlation energy: -0.9716140335
+ Coulomb (electron-electron) energy: 1.1146579713
+ Maximum deviation from MO S-orthonormality 0.3331E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 66 P_Mix/Diag. 0.40E+00 0.1 1.58601898 -3.7486599098 7.96E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847306 0.0010152694
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566562
+ Total charge density g-space grids: -0.0033566562
+
+
+ Core Hamiltonian energy: 1.9472738528
+ Hartree energy: 5.5336726991
+ Exchange-correlation energy: -0.9716140332
+ Coulomb (electron-electron) energy: 1.1146579710
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 67 P_Mix/Diag. 0.40E+00 0.1 1.58601901 -3.7486599095 3.10E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847321 0.0010152679
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566577
+ Total charge density g-space grids: -0.0033566577
+
+
+ Core Hamiltonian energy: 1.9472738532
+ Hartree energy: 5.5336726986
+ Exchange-correlation energy: -0.9716140335
+ Coulomb (electron-electron) energy: 1.1146579712
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 68 P_Mix/Diag. 0.40E+00 0.1 1.58601885 -3.7486599098 -3.14E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847318 0.0010152682
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566575
+ Total charge density g-space grids: -0.0033566575
+
+
+ Core Hamiltonian energy: 1.9472738532
+ Hartree energy: 5.5336726987
+ Exchange-correlation energy: -0.9716140335
+ Coulomb (electron-electron) energy: 1.1146579712
+ Maximum deviation from MO S-orthonormality 0.1110E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 69 P_Mix/Diag. 0.40E+00 0.1 1.58601897 -3.7486599098 4.63E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847310 0.0010152690
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566566
+ Total charge density g-space grids: -0.0033566566
+
+
+ Core Hamiltonian energy: 1.9472738529
+ Hartree energy: 5.5336726990
+ Exchange-correlation energy: -0.9716140333
+ Coulomb (electron-electron) energy: 1.1146579710
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 70 P_Mix/Diag. 0.40E+00 0.1 1.58601898 -3.7486599096 1.82E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847319 0.0010152681
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566575
+ Total charge density g-space grids: -0.0033566575
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726987
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.5551E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 71 P_Mix/Diag. 0.40E+00 0.1 1.58601889 -3.7486599098 -1.84E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847317 0.0010152683
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566574
+ Total charge density g-space grids: -0.0033566574
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726987
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579712
+ Maximum deviation from MO S-orthonormality 0.5551E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 72 P_Mix/Diag. 0.40E+00 0.1 1.58601896 -3.7486599097 2.70E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847312 0.0010152688
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566569
+ Total charge density g-space grids: -0.0033566569
+
+
+ Core Hamiltonian energy: 1.9472738530
+ Hartree energy: 5.5336726989
+ Exchange-correlation energy: -0.9716140333
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 73 P_Mix/Diag. 0.40E+00 0.1 1.58601897 -3.7486599096 1.07E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847317 0.0010152683
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566574
+ Total charge density g-space grids: -0.0033566574
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726987
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 74 P_Mix/Diag. 0.40E+00 0.1 1.58601891 -3.7486599097 -1.08E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847317 0.0010152683
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566573
+ Total charge density g-space grids: -0.0033566573
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726987
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.9992E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 75 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 1.57E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847314 0.0010152686
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566570
+ Total charge density g-space grids: -0.0033566570
+
+
+ Core Hamiltonian energy: 1.9472738530
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 76 P_Mix/Diag. 0.40E+00 0.1 1.58601896 -3.7486599097 6.28E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847317 0.0010152683
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566573
+ Total charge density g-space grids: -0.0033566573
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 77 P_Mix/Diag. 0.40E+00 0.1 1.58601893 -3.7486599097 -6.33E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566573
+ Total charge density g-space grids: -0.0033566573
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 78 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 9.15E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847314 0.0010152686
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566571
+ Total charge density g-space grids: -0.0033566571
+
+
+ Core Hamiltonian energy: 1.9472738530
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 79 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 3.69E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566573
+ Total charge density g-space grids: -0.0033566573
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 80 P_Mix/Diag. 0.40E+00 0.1 1.58601894 -3.7486599097 -3.71E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566573
+ Total charge density g-space grids: -0.0033566573
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.5551E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 81 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 5.34E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847315 0.0010152685
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738530
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.2554E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 82 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 2.16E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566573
+ Total charge density g-space grids: -0.0033566573
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 83 P_Mix/Diag. 0.40E+00 0.1 1.58601894 -3.7486599097 -2.18E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566573
+ Total charge density g-space grids: -0.0033566573
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 84 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 3.12E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847315 0.0010152685
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738530
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 85 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 1.27E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566573
+ Total charge density g-space grids: -0.0033566573
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 86 P_Mix/Diag. 0.40E+00 0.1 1.58601894 -3.7486599097 -1.28E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 87 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 1.82E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847315 0.0010152685
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 88 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 7.45E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 89 P_Mix/Diag. 0.40E+00 0.1 1.58601894 -3.7486599097 -7.49E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 90 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 1.07E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847315 0.0010152685
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 91 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 4.37E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.4441E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 92 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 -4.39E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 93 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 6.32E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 94 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 2.55E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 95 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 -2.58E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 96 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 3.79E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 97 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 1.49E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.2220E-15
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.390E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 98 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 -1.51E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 4.171E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 99 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 2.28E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5336726988
+ Exchange-correlation energy: -0.9716140334
+ Coulomb (electron-electron) energy: 1.1146579711
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.9729E+00 0.1023E+01
+
+ DIIS | Current SCF DIIS buffer size: 4
+ DIIS | Maximum SCF DIIS error vector element: 5.164E-02
+ DIIS | Current SCF convergence: 1.586E+00
+ DIIS | Threshold value for a DIIS step: 1.000E-01
+ DIIS | => The SCF DIIS buffer will be updated
+ DIIS | => No SCF DIIS step will be performed
+
+ 100 P_Mix/Diag. 0.40E+00 0.1 1.58601895 -3.7486599097 8.68E-13
+
+ *** SCF run NOT converged ***
+
+
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+ Overlap energy of the core charge distribution: 0.00000000000000
+ Self energy of the core charge distribution: -10.25799242814102
+ Core Hamiltonian energy: 1.94727385305640
+ Hartree energy: 5.53367269878326
+ Exchange-correlation energy: -0.97161403339092
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 1.11465797110925
+
+ Total energy: -3.74865990969229
+
+ The electron density is written in cube file format to the file:
+
+ PROJECT-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ # Total charge 4.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 3.441 0.559
+
+ Total Charge 0.559
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 1.35541390021888
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ # Total charge 4.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.003357
+ Total -0.003357
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 4.00000000 Core= -4.00000000 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] [ 28.81922563 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 28.81922563 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 28.81922563 ] [k]
+ Dipole moment [Debye]
+ X= 0.00009112 Y= -0.00005187 Z= 0.00010145 Total= 0.00014589
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.35645149 -0.11740399
+ Fermi Energy [eV] : -3.194725
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9989847316 0.0010152684
+ Core density on regular grids: 3.9956280743 -0.0043719257
+ Total charge density on r-space grids: -0.0033566572
+ Total charge density g-space grids: -0.0033566572
+
+
+ Core Hamiltonian energy: 1.9472738531
+ Hartree energy: 5.5847468239
+ Exchange-correlation energy: -1.0018807883
+ Coulomb (electron-electron) energy: 1.1657320963
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap 0.000000 0.000000 0.000000
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic 0.000000 0.000000 0.000000
+ 1 1 gth_ppl 0.000000 0.000000 0.000000
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl 0.000000 0.000000 0.000000
+ 1 1 core_overlap 0.000000 0.000000 0.000000
+ 1 1 rho_core -0.000018 -0.000044 -0.000080
+ 1 1 rho_elec -0.000117 -0.000089 -0.000110
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.000135 -0.000134 -0.000190
+
+ Sum of total -0.000135 -0.000134 -0.000190
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.727852539503048
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Si 0.00013452 0.00013353 0.00018957
+ SUM OF ATOMIC FORCES 0.00013452 0.00013353 0.00018957 0.00026808
+
+
+ *************************************************************************
+ *** 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 ***
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 208 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 208 0 0.0
+ flops 13 x 13 x 13 4394 0 0.0
+ flops 13 x 13 x 2 68276 0 0.0
+ flops 13 x 2 x 13 71656 0 0.0
+ flops total 144326 0 0.0
+ marketing flops 144326
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 0 cutoff [a.u.] 140.00
+ count for grid 2: 648 cutoff [a.u.] 46.67
+ total gridlevel count : 648
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 3 0.000
+ MP_Bcast 104 0.000 4. 1.59
+ MP_Allreduce 1703 0.001 7. 10.10
+ MP_Sync 7174 0.001
+ MP_Alltoall 4035 0.002 355. 668.28
+ MP_Wait 4992 0.001
+ MP_ISend 1664 0.003 525. 286.07
+ MP_IRecv 1664 0.001 525. 1067.00
+ MP_Memory 4564 0.002
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.005 0.005 8.349 8.349
+ qs_forces 1 2.0 0.000 0.000 8.237 8.237
+ qs_energies_scf 1 3.0 0.000 0.000 8.184 8.184
+ scf_env_do_scf 1 4.0 0.000 0.000 7.769 7.769
+ scf_env_do_scf_inner_loop 100 5.0 0.008 0.008 7.769 7.769
+ rebuild_ks_matrix 101 7.0 0.000 0.000 5.248 5.248
+ qs_ks_build_kohn_sham_matrix 101 8.0 0.019 0.019 5.247 5.247
+ qs_ks_update_qs_env 100 6.0 0.002 0.002 5.198 5.198
+ fft_wrap_pw1pw2 617 9.9 0.008 0.008 3.673 3.673
+ fft_wrap_pw1pw2_140 414 10.7 0.263 0.263 3.322 3.322
+ qs_rho_update_rho 101 6.0 0.000 0.000 2.401 2.401
+ calculate_rho_elec 101 7.0 0.349 0.349 2.401 2.401
+ density_rs2pw 101 8.0 0.002 0.002 2.025 2.025
+ fft3d_s 618 11.9 1.883 1.883 1.890 1.890
+ sum_up_and_integrate 101 9.0 0.043 0.043 1.522 1.522
+ integrate_v_rspace 101 10.0 0.330 0.330 1.479 1.479
+ qs_vxc_create 101 9.0 0.001 0.001 1.324 1.324
+ xc_vxc_pw_create 101 10.0 0.135 0.135 1.322 1.322
+ pw_poisson_solve 202 9.0 0.890 0.890 1.220 1.220
+ xc_rho_set_and_dset_create 101 11.0 0.002 0.002 1.187 1.187
+ potential_pw2rs 101 11.0 0.005 0.005 1.143 1.143
+ xc_functional_eval 101 12.0 1.140 1.140 1.140 1.140
+ pw_gather_s 309 11.9 0.806 0.806 0.806 0.806
+ pw_scatter_s 308 11.9 0.687 0.687 0.687 0.687
+ pw_copy 810 10.6 0.525 0.525 0.525 0.525
+ scf_post_calculation_gpw 1 4.0 0.000 0.000 0.366 0.366
+ fft_wrap_pw1pw2_50 203 11.5 0.019 0.019 0.343 0.343
+ pw_axpy 408 9.0 0.279 0.279 0.279 0.279
+ write_available_results 1 5.0 0.000 0.000 0.219 0.219
+ write_mo_free_results 1 6.0 0.003 0.003 0.219 0.219
+ pw_to_cube 7 6.9 0.197 0.197 0.197 0.197
+ pw_zero 405 9.0 0.191 0.191 0.191 0.191
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-05-24 14:24:41.000
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 11296
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/input_preprocessing/variabl
+ e_multiple
diff --git a/test/unittests/cp2k_2.6.2/input_preprocessing/variable_redifinition/main.inp b/test/unittests/cp2k_2.6.2/input_preprocessing/variable_redifinition/main.inp
new file mode 100644
index 0000000..fe820e8
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/input_preprocessing/variable_redifinition/main.inp
@@ -0,0 +1,49 @@
+&GLOBAL
+ RUN_TYPE ENERGY_FORCE
+ PROJECT_NAME moi
+ PRINT_LEVEL LOW
+&END GLOBAL
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ POTENTIAL_FILE_NAME ../../data/GTH_POTENTIALS
+ BASIS_SET_FILE_NAME ../../data/BASIS_SET
+ &QS
+ EPS_DEFAULT 1e-3
+ &END QS
+ &SCF
+ MAX_SCF 100
+ EPS_SCF 1e-03
+ SCF_GUESS @NAME
+ &PRINT
+ &RESTART OFF
+ BACKUP_COPIES 0
+ &END RESTART
+ &END PRINT
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL LDA
+ &END XC_FUNCTIONAL
+ &END XC
+ &MGRID
+ CUTOFF 50
+ NGRIDS 2
+ REL_CUTOFF 25
+ &END MGRID
+ &END DFT
+ &SUBSYS
+ &COORD
+ Si 0.0 0.0 0.0
+ &END COORD
+ &CELL
+ A 5.4306975 0.0 0.0
+ C 0.0 0.0 5.4306975
+ B 0.0 5.4306975 0.0
+ PERIODIC XYZ
+ &END CELL
+ &KIND Si
+ POTENTIAL GTH-PADE-q4
+ BASIS_SET DZVP-GTH-PADE
+ &END KIND
+ &END SUBSYS
+&END FORCE_EVAL
diff --git a/test/unittests/cp2k_2.6.2/input_preprocessing/variable_redifinition/unittest.out b/test/unittests/cp2k_2.6.2/input_preprocessing/variable_redifinition/unittest.out
new file mode 100644
index 0000000..014b6c4
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/input_preprocessing/variable_redifinition/unittest.out
@@ -0,0 +1,379 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2015-12-08 15:16:10.842
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 16192
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/gitlab/
+ parser-cp2k/cp2kparser/tests/cp2k_2.6
+ .2/preprocessing/variable_redifinitio
+ n
+
+ CP2K| version string: CP2K version 2.6.2
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name main.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../../data/BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../../data/GTH_POTENTIALS
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name moi
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type ENERGY_FORCE
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level LOW
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 8070392 8070392 8070392 8070392
+ MEMORY| MemFree 1869556 1869556 1869556 1869556
+ MEMORY| Buffers 752868 752868 752868 752868
+ MEMORY| Cached 2692708 2692708 2692708 2692708
+ MEMORY| Slab 442104 442104 442104 442104
+ MEMORY| SReclaimable 398860 398860 398860 398860
+ MEMORY| MemLikelyFree 5713992 5713992 5713992 5713992
+
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 100
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-03
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: DIRECT_P_MIXING
+ --------------------------------------------------------
+ No outer SCF
+
+ Number of electrons: 4
+ Number of occupied orbitals: 2
+ Number of molecular orbitals: 2
+
+ Number of orbital functions: 13
+ Number of independent orbital functions: 13
+
+ Extrapolation method: initial_guess
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.74330726 -3.7598777522 -3.76E+00
+ 2 P_Mix/Diag. 0.40E+00 0.0 1.18951813 -3.7551065407 4.77E-03
+ 3 P_Mix/Diag. 0.40E+00 0.0 1.03914579 -3.7542350804 8.71E-04
+ 4 P_Mix/Diag. 0.40E+00 0.0 0.95382681 -3.7545873699 -3.52E-04
+ 5 P_Mix/Diag. 0.40E+00 0.0 1.37569841 -3.7533070792 1.28E-03
+ 6 P_Mix/Diag. 0.40E+00 0.0 1.12741826 -3.7529837978 3.23E-04
+ 7 P_Mix/Diag. 0.40E+00 0.0 1.15161657 -3.7530998000 -1.16E-04
+ 8 P_Mix/Diag. 0.40E+00 0.0 1.45034931 -3.7527369992 3.63E-04
+ 9 P_Mix/Diag. 0.40E+00 0.0 1.36631042 -3.7526472894 8.97E-05
+ 10 P_Mix/Diag. 0.40E+00 0.0 1.39188371 -3.7526864466 -3.92E-05
+ 11 P_Mix/Diag. 0.40E+00 0.0 1.48454520 -3.7525790168 1.07E-04
+ 12 P_Mix/Diag. 0.40E+00 0.0 1.46699629 -3.7525600544 1.90E-05
+ 13 P_Mix/Diag. 0.40E+00 0.0 1.47401665 -3.7525706048 -1.06E-05
+ 14 P_Mix/Diag. 0.40E+00 0.0 1.49441097 -3.7525436783 2.69E-05
+ 15 P_Mix/Diag. 0.40E+00 0.0 1.49133752 -3.7525402694 3.41E-06
+ 16 P_Mix/Diag. 0.40E+00 0.0 1.49258154 -3.7525428101 -2.54E-06
+ 17 P_Mix/Diag. 0.40E+00 0.0 1.49656558 -3.7525367060 6.10E-06
+ 18 P_Mix/Diag. 0.40E+00 0.0 1.49604940 -3.7525361018 6.04E-07
+ 19 P_Mix/Diag. 0.40E+00 0.0 1.49623705 -3.7525366433 -5.41E-07
+ 20 P_Mix/Diag. 0.40E+00 0.0 1.49699133 -3.7525353383 1.31E-06
+ 21 P_Mix/Diag. 0.40E+00 0.0 1.49690779 -3.7525352237 1.15E-07
+ 22 P_Mix/Diag. 0.40E+00 0.0 1.49693294 -3.7525353226 -9.89E-08
+ 23 P_Mix/Diag. 0.40E+00 0.0 1.49707325 -3.7525350595 2.63E-07
+ 24 P_Mix/Diag. 0.40E+00 0.0 1.49706111 -3.7525350347 2.47E-08
+ 25 P_Mix/Diag. 0.40E+00 0.0 1.49706396 -3.7525350476 -1.28E-08
+ 26 P_Mix/Diag. 0.40E+00 0.0 1.49708921 -3.7525349993 4.83E-08
+ 27 P_Mix/Diag. 0.40E+00 0.0 1.49708809 -3.7525349930 6.32E-09
+ 28 P_Mix/Diag. 0.40E+00 0.0 1.49708833 -3.7525349923 6.12E-10
+ 29 P_Mix/Diag. 0.40E+00 0.0 1.49709250 -3.7525349853 7.02E-09
+ 30 P_Mix/Diag. 0.40E+00 0.0 1.49709272 -3.7525349834 1.91E-09
+ 31 P_Mix/Diag. 0.40E+00 0.0 1.49709273 -3.7525349820 1.45E-09
+ 32 P_Mix/Diag. 0.40E+00 0.0 1.49709325 -3.7525349818 1.69E-10
+ 33 P_Mix/Diag. 0.40E+00 0.0 1.49709346 -3.7525349811 6.57E-10
+ 34 P_Mix/Diag. 0.40E+00 0.0 1.49709347 -3.7525349803 8.42E-10
+ 35 P_Mix/Diag. 0.40E+00 0.0 1.49709345 -3.7525349808 -5.07E-10
+ 36 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349805 2.46E-10
+ 37 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349802 3.98E-10
+ 38 P_Mix/Diag. 0.40E+00 0.0 1.49709351 -3.7525349805 -3.34E-10
+ 39 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349804 9.75E-11
+ 40 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349802 1.76E-10
+ 41 P_Mix/Diag. 0.40E+00 0.0 1.49709354 -3.7525349804 -1.66E-10
+ 42 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 3.98E-11
+ 43 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 7.62E-11
+ 44 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -7.57E-11
+ 45 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 1.66E-11
+ 46 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 3.27E-11
+ 47 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -3.33E-11
+ 48 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 6.99E-12
+ 49 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 1.40E-11
+ 50 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.44E-11
+ 51 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.97E-12
+ 52 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.98E-12
+ 53 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -6.22E-12
+ 54 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.27E-12
+ 55 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.56E-12
+ 56 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.67E-12
+ 57 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.41E-13
+ 58 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.10E-12
+ 59 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.14E-12
+ 60 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.31E-13
+ 61 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.69E-13
+ 62 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.90E-13
+ 63 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 9.86E-14
+ 64 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.01E-13
+ 65 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.10E-13
+ 66 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.26E-14
+ 67 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.62E-14
+ 68 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.97E-14
+ 69 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-14
+ 70 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 3.69E-14
+ 71 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -3.86E-14
+ 72 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 7.99E-15
+ 73 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.60E-14
+ 74 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.73E-14
+ 75 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.33E-15
+ 76 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-15
+ 77 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -6.66E-15
+ 78 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-15
+ 79 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.66E-15
+ 80 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.66E-15
+ 81 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+ 82 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-15
+ 83 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.22E-15
+ 84 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+ 85 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+ 86 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+ 87 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+ 88 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+ 89 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.33E-15
+ 90 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+ 91 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+ 92 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+ 93 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+ 94 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+ 95 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+ 96 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+ 97 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+ 98 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+ 99 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+ 100 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+
+ *** SCF run NOT converged ***
+
+
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ Overlap energy of the core charge distribution: 0.00000000000000
+ Self energy of the core charge distribution: -10.25799242814102
+ Core Hamiltonian energy: 1.92653566196091
+ Hartree energy: 5.54684889362145
+ Exchange-correlation energy: -0.96792710775123
+
+ Total energy: -3.75253498030989
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.731585307966530
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 101 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 101 0 0.0
+ flops 13 x 13 x 2 68276 0 0.0
+ flops total 68276 0 0.0
+ marketing flops 68276
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 3 0.000
+ MP_Bcast 102 0.000 4. 1.53
+ MP_Allreduce 1060 0.001 8. 14.89
+ MP_Sync 2 0.000
+ MP_Alltoall 2316 0.001 522. 809.55
+ MP_Wait 2424 0.001
+ MP_ISend 808 0.002 228. 117.71
+ MP_IRecv 808 0.000 228. 377.40
+ MP_Memory 2424 0.001
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.002 0.002 0.627 0.627
+ qs_forces 1 2.0 0.000 0.000 0.597 0.597
+ qs_energies_scf 1 3.0 0.000 0.000 0.593 0.593
+ scf_env_do_scf 1 4.0 0.000 0.000 0.578 0.578
+ scf_env_do_scf_inner_loop 100 5.0 0.008 0.008 0.578 0.578
+ rebuild_ks_matrix 101 7.0 0.000 0.000 0.296 0.296
+ qs_ks_build_kohn_sham_matrix 101 8.0 0.005 0.005 0.296 0.296
+ qs_ks_update_qs_env 100 6.0 0.001 0.001 0.295 0.295
+ fft_wrap_pw1pw2 607 10.0 0.003 0.003 0.175 0.175
+ qs_rho_update_rho 101 6.0 0.000 0.000 0.161 0.161
+ calculate_rho_elec 101 7.0 0.065 0.065 0.160 0.160
+ fft_wrap_pw1pw2_30 405 10.7 0.010 0.010 0.160 0.160
+ sum_up_and_integrate 101 9.0 0.002 0.002 0.139 0.139
+ integrate_v_rspace 101 10.0 0.078 0.078 0.137 0.137
+ fft3d_s 608 12.0 0.106 0.106 0.117 0.117
+ density_rs2pw 101 8.0 0.001 0.001 0.094 0.094
+ qs_vxc_create 101 9.0 0.001 0.001 0.081 0.081
+ xc_vxc_pw_create 101 10.0 0.009 0.009 0.080 0.080
+ xc_rho_set_and_dset_create 101 11.0 0.002 0.002 0.071 0.071
+ xc_functional_eval 101 12.0 0.067 0.067 0.067 0.067
+ calculate_dm_sparse 100 6.0 0.000 0.000 0.063 0.063
+ cp_dbcsr_plus_fm_fm_t_native 101 7.0 0.001 0.001 0.063 0.063
+ potential_pw2rs 101 11.0 0.001 0.001 0.053 0.053
+ dbcsr_mm_cannon_multiply 101 8.0 0.004 0.004 0.047 0.047
+ quickstep_create_force_env 1 2.0 0.000 0.000 0.027 0.027
+ dbcsr_complete_redistribute 302 9.0 0.011 0.011 0.025 0.025
+ copy_dbcsr_to_fm 400 7.0 0.003 0.003 0.024 0.024
+ pw_poisson_solve 101 9.0 0.017 0.017 0.023 0.023
+ pw_gather_s 304 12.0 0.023 0.023 0.023 0.023
+ pw_scatter_s 303 12.0 0.021 0.021 0.021 0.021
+ qs_diis_b_step 99 6.0 0.001 0.001 0.019 0.019
+ create_qs_kind_set 1 3.0 0.000 0.000 0.017 0.017
+ read_qs_kind 1 4.0 0.009 0.009 0.017 0.017
+ pw_copy 606 10.8 0.016 0.016 0.016 0.016
+ eigensolver 100 6.0 0.000 0.000 0.016 0.016
+ dbcsr_make_images 202 9.0 0.000 0.000 0.014 0.014
+ dbcsr_finalize 726 10.0 0.002 0.002 0.014 0.014
+ make_images 202 10.0 0.002 0.002 0.013 0.013
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2015-12-08 15:16:11.553
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 16192
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/gitlab/
+ parser-cp2k/cp2kparser/tests/cp2k_2.6
+ .2/preprocessing/variable_redifinitio
+ n
diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py
index 12ac759..5563a3f 100644
--- a/test/unittests/cp2k_2.6.2/run_tests.py
+++ b/test/unittests/cp2k_2.6.2/run_tests.py
@@ -337,7 +337,7 @@ class TestEnergyForce(unittest.TestCase):
expected_position = convert_unit(np.array([4.073023, 4.073023, 1.357674]), "angstrom")
self.assertTrue(np.array_equal(atom_position[-1, :], expected_position))
- def test_cp2k_filenames(self):
+ def test_x_cp2k_filenames(self):
input_filename = self.results["x_cp2k_input_filename"]
expected_input = "si_bulk8.inp"
self.assertTrue(input_filename, expected_input)
@@ -443,9 +443,24 @@ class TestPreprocessor(unittest.TestCase):
self.assertEqual(result, 50)
+#===============================================================================
+class TestGeoOpt(unittest.TestCase):
+
+ @classmethod
+ def setUpClass(cls):
+ cls.results = get_results("geo_opt", "section_run")
+
+ def test_geometry_optimization_converged(self):
+ result = self.results["geometry_optimization_converged"]
+ self.assertTrue(result)
+
+ def test_number(self):
+ result = self.results["number_of_frames_in_sequence"]
+ self.assertEqual(result, 12)
+
+
#===============================================================================
if __name__ == '__main__':
- pass
logger = logging.getLogger("cp2kparser")
logger.setLevel(logging.ERROR)
@@ -459,5 +474,6 @@ if __name__ == '__main__':
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSCFConvergence))
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestForceFiles))
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPreprocessor))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
alltests = unittest.TestSuite(suites)
unittest.TextTestRunner(verbosity=0).run(alltests)
--
GitLab