diff --git a/parser/parser-cp2k/cp2kparser/parser.py b/parser/parser-cp2k/cp2kparser/parser.py
index 12c22bf74391e38de72937538cdf1cca666e5f6f..d835b7fd6de65da1343fe908e529ea55e48334ba 100644
--- a/parser/parser-cp2k/cp2kparser/parser.py
+++ b/parser/parser-cp2k/cp2kparser/parser.py
@@ -32,12 +32,15 @@ class CP2KParser(ParserInterface):
# this information.
regex_version = re.compile(r" CP2K\| version string:\s+CP2K version ([\d\.]+)")
regex_run_type = re.compile(r"\s+GLOBAL\| Run type\s+(.+)")
- n_lines = 50
+ n_lines = 100
version_id = None
run_type = None
with open(self.parser_context.main_file, 'r') as outputfile:
for i_line in range(n_lines):
- line = next(outputfile)
+ try:
+ line = next(outputfile)
+ except StopIteration:
+ break
result_version = regex_version.match(line)
result_run_type = regex_run_type.match(line)
if result_version:
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonparser.py
index a7110a26d9cd8039fd52e041a1b8f5915a3032bc..3cce664579067dca1b622830dab619bf16bb23a6 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonparser.py
@@ -127,11 +127,28 @@ class CP2KCommonParser(CommonParser):
],
),
SM( " CELL\|",
- adHoc=self.adHoc_x_cp2k_section_cell(),
+ adHoc=self.adHoc_x_cp2k_section_cell,
),
]
)
+ # SimpleMatcher for the restart information
+ def restart(self):
+ return SM( re.escape(" * RESTART INFORMATION *"),
+ sections=["x_cp2k_section_restart_information"],
+ subMatchers=[
+ SM( re.escape(" *******************************************************************************")),
+ SM( re.escape(" * *")),
+ SM( re.escape(" * RESTART FILE NAME: (?P<x_cp2k_restart_file_name>{})\s+*".format(self.regexs.word))),
+ SM( re.escape(" * *")),
+ SM( re.escape(" * RESTARTED QUANTITIES: *")),
+ SM( re.escape(" * (?P<x_cp2k_restarted_quantity>{})\s+*".format(self.regexs.word)),
+ repeats=True,
+ ),
+ SM( re.escape(" *******************************************************************************"))
+ ]
+ )
+
# SimpleMatcher for the footer that is common to all run types
def footer(self):
return SM( " - DBCSR STATISTICS -",
@@ -168,32 +185,32 @@ class CP2KCommonParser(CommonParser):
]
),
SM( r" \*\*\* SCF run converged in\s+(\d+) steps \*\*\*",
- adHoc=self.adHoc_single_point_converged()
+ adHoc=self.adHoc_single_point_converged
),
SM( r" \*\*\* SCF run NOT converged \*\*\*",
- adHoc=self.adHoc_single_point_not_converged()
+ adHoc=self.adHoc_single_point_not_converged
),
SM( r" Electronic kinetic energy:\s+(?P<x_cp2k_electronic_kinetic_energy__hartree>{})".format(self.regexs.float)),
SM( r" **************************** NUMERICAL STRESS ********************************".replace("*", "\*"),
# endReStr=" **************************** NUMERICAL STRESS END *****************************".replace("*", "\*"),
- adHoc=self.adHoc_stress_calculation(),
+ adHoc=self.adHoc_stress_calculation,
),
SM( r" ENERGY\| Total FORCE_EVAL \( \w+ \) energy \(a\.u\.\):\s+(?P<x_cp2k_energy_total__hartree>{0})".format(self.regexs.float),
),
SM( r" ATOMIC FORCES in \[a\.u\.\]"),
SM( r" # Atom Kind Element X Y Z",
- adHoc=self.adHoc_atom_forces(),
+ adHoc=self.adHoc_atom_forces,
),
SM( r" (?:NUMERICAL )?STRESS TENSOR \[GPa\]",
sections=["x_cp2k_section_stress_tensor"],
subMatchers=[
SM( r"\s+X\s+Y\s+Z",
- adHoc=self.adHoc_stress_tensor(),
+ adHoc=self.adHoc_stress_tensor,
),
SM( " 1/3 Trace\(stress tensor\):\s+(?P<x_cp2k_stress_tensor_one_third_of_trace__GPa>{})".format(self.regexs.float)),
SM( " Det\(stress tensor\)\s+:\s+(?P<x_cp2k_stress_tensor_determinant__GPa3>{})".format(self.regexs.float)),
SM( " EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR",
- adHoc=self.adHoc_stress_tensor_eigenpairs()),
+ adHoc=self.adHoc_stress_tensor_eigenpairs),
]
)
]
@@ -201,7 +218,7 @@ class CP2KCommonParser(CommonParser):
# SimpleMatcher the stuff that is done to initialize a quickstep calculation
def quickstep_header(self):
- return SM( " *******************************************************************************".replace("*", "\*"),
+ return SM( re.escape(" ** ... make the atoms dance **"),
forwardMatch=True,
sections=["x_cp2k_section_quickstep_settings"],
subMatchers=[
@@ -216,7 +233,7 @@ class CP2KCommonParser(CommonParser):
],
),
SM( " DFT\+U\|",
- adHoc=self.adHoc_dft_plus_u(),
+ adHoc=self.adHoc_dft_plus_u,
),
SM( " QS\|",
forwardMatch=True,
@@ -301,10 +318,10 @@ class CP2KCommonParser(CommonParser):
]
),
SM( " MP2\|",
- adHoc=self.adHoc_mp2()
+ adHoc=self.adHoc_mp2
),
SM( " RI-RPA\|",
- adHoc=self.adHoc_rpa()
+ adHoc=self.adHoc_rpa
),
]
)
@@ -501,113 +518,96 @@ class CP2KCommonParser(CommonParser):
#===========================================================================
# adHoc functions
- def adHoc_x_cp2k_section_cell(self):
+ def adHoc_x_cp2k_section_cell(self, parser):
"""Used to extract the cell information.
"""
- def wrapper(parser):
- # Read the lines containing the cell vectors
- a_line = parser.fIn.readline()
- b_line = parser.fIn.readline()
- c_line = parser.fIn.readline()
-
- # Define the regex that extracts the components and apply it to the lines
- regex_string = r" CELL\| Vector \w \[angstrom\]:\s+({0})\s+({0})\s+({0})".format(self.regexs.float)
- regex_compiled = re.compile(regex_string)
- a_result = regex_compiled.match(a_line)
- b_result = regex_compiled.match(b_line)
- c_result = regex_compiled.match(c_line)
-
- # Convert the string results into a 3x3 numpy array
- cell = np.zeros((3, 3))
- cell[0, :] = [float(x) for x in a_result.groups()]
- cell[1, :] = [float(x) for x in b_result.groups()]
- cell[2, :] = [float(x) for x in c_result.groups()]
-
- # Push the results to cache
- self.cache_service["simulation_cell"] = cell
- return wrapper
-
- def adHoc_atom_forces(self):
+ # Read the lines containing the cell vectors
+ a_line = parser.fIn.readline()
+ b_line = parser.fIn.readline()
+ c_line = parser.fIn.readline()
+
+ # Define the regex that extracts the components and apply it to the lines
+ regex_string = r" CELL\| Vector \w \[angstrom\]:\s+({0})\s+({0})\s+({0})".format(self.regexs.float)
+ regex_compiled = re.compile(regex_string)
+ a_result = regex_compiled.match(a_line)
+ b_result = regex_compiled.match(b_line)
+ c_result = regex_compiled.match(c_line)
+
+ # Convert the string results into a 3x3 numpy array
+ cell = np.zeros((3, 3))
+ cell[0, :] = [float(x) for x in a_result.groups()]
+ cell[1, :] = [float(x) for x in b_result.groups()]
+ cell[2, :] = [float(x) for x in c_result.groups()]
+
+ # Push the results to cache
+ self.cache_service["simulation_cell"] = cell
+
+ def adHoc_atom_forces(self, parser):
"""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.cache_service["atom_forces"] = force_array
- self.backend.addArrayValues("x_cp2k_atom_forces", force_array, unit="forceAu")
+ 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)
- return wrapper
+ # If anything found, push the results to the correct section
+ if len(force_array) != 0:
+ # self.cache_service["atom_forces"] = force_array
+ self.backend.addArrayValues("x_cp2k_atom_forces", force_array, unit="forceAu")
- def adHoc_stress_tensor(self):
+ def adHoc_stress_tensor(self, parser):
"""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("x_cp2k_stress_tensor", stress_array, unit="GPa")
-
- return wrapper
+ 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("x_cp2k_stress_tensor", stress_array, unit="GPa")
- def adHoc_stress_calculation(self):
+ def adHoc_stress_calculation(self, parser):
"""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):
+ end_line = " **************************** NUMERICAL STRESS END *****************************\n"
+ finished = False
+ while not finished:
+ line = parser.fIn.readline()
+ if line == end_line:
+ finished = True
+
+ def adHoc_stress_tensor_eigenpairs(self, parser):
"""Parses the stress tensor eigenpairs.
"""
- def wrapper(parser):
- parser.fIn.readline()
- eigenvalues = np.array([float(x) for x in parser.fIn.readline().split()])
- 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.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):
+ parser.fIn.readline()
+ eigenvalues = np.array([float(x) for x in parser.fIn.readline().split()])
+ 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.array([row1, row2, row3])
+ parser.backend.addArrayValues("x_cp2k_stress_tensor_eigenvalues", eigenvalues, unit="GPa")
+ parser.backend.addArrayValues("x_cp2k_stress_tensor_eigenvectors", eigenvectors)
+
+ def adHoc_single_point_converged(self, parser):
"""Called when the SCF cycle of a single point calculation has converged.
"""
- def wrapper(parser):
- parser.backend.addValue("x_cp2k_quickstep_converged", True)
- return wrapper
+ parser.backend.addValue("x_cp2k_quickstep_converged", True)
- def adHoc_single_point_not_converged(self):
+ def adHoc_single_point_not_converged(self, parser):
"""Called when the SCF cycle of a single point calculation did not converge.
"""
- def wrapper(parser):
- parser.backend.addValue("x_cp2k_quickstep_converged", False)
- return wrapper
+ parser.backend.addValue("x_cp2k_quickstep_converged", False)
def adHoc_x_cp2k_section_quickstep_atom_information(self):
"""Used to extract the initial atomic coordinates and names in the
@@ -680,17 +680,16 @@ class CP2KCommonParser(CommonParser):
return wrapper
- def adHoc_dft_plus_u(self):
- def wrapper(parser):
- self.test_electronic_structure_method = "DFT+U"
- return wrapper
+ def adHoc_dft_plus_u(self, parser):
+ self.test_electronic_structure_method = "DFT+U"
- def adHoc_mp2(self):
- def wrapper(parser):
- self.test_electronic_structure_method = "MP2"
- return wrapper
+ def adHoc_mp2(self, parser):
+ self.test_electronic_structure_method = "MP2"
- def adHoc_rpa(self):
- def wrapper(parser):
- self.test_electronic_structure_method = "RPA"
+ def adHoc_rpa(self, parser):
+ self.test_electronic_structure_method = "RPA"
+
+ def adHoc_print(self, msg):
+ def wrapper(parser, groups):
+ print(msg)
return wrapper
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
index 55049348f672c9683dc0cf210ac7b39c4cdc83c6..bd33248b0c05e91b4ec6ac77be91a9f8762e3f92 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
@@ -70,20 +70,16 @@ class CP2KInputParser(AbstractBaseParser):
def parse(self, filepath):
- #=======================================================================
# Preprocess to spell out variables and to include stuff from other
# files
self.preprocess_input(filepath)
- #=======================================================================
# Gather the information from the input file
self.fill_input_tree(filepath)
- #=======================================================================
# Parse everything in the input to cp2k specific metadata
self.fill_metadata()
- #=======================================================================
# Parse the used XC_functionals and their parameters
xc = self.input_tree.get_section("FORCE_EVAL/DFT/XC/XC_FUNCTIONAL")
if xc is not None:
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py
index 93b25afa041d7a4c399a49c90443ce9445a9d4ba..083d806da91408ba7754a4ae3c091c183bfc3f4a 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py
@@ -103,7 +103,7 @@ class CP2KMDParser(MainHierarchicalParser):
subMatchers=[
self.cm.quickstep_calculation(),
SM( " ENSEMBLE TYPE ="),
- SM( " STEP NUMBER ="),
+ SM( " STEP NUMBER =\s+(?P<x_cp2k_md_step_number>{})".format(self.regexs.int)),
SM( " TIME \[fs\] =\s+(?P<x_cp2k_md_time__fs>{})".format(self.regexs.float)),
SM( " CONSERVED QUANTITY \[hartree\] =\s+(?P<x_cp2k_md_conserved_quantity__hartree>{})".format(self.regexs.float)),
SM( " CPU TIME \[s\] =\s+(?P<x_cp2k_md_cpu_time_instantaneous>{})\s+(?P<x_cp2k_md_cpu_time_average>{})".format(self.regexs.float, self.regexs.float)),
@@ -135,6 +135,7 @@ class CP2KMDParser(MainHierarchicalParser):
forwardMatch=True,
sections=["section_method"],
subMatchers=[
+ self.cm.restart(),
self.cm.header(),
self.cm.quickstep_header(),
],
@@ -260,7 +261,7 @@ class CP2KMDParser(MainHierarchicalParser):
if add_last_vel_setting == "NUMERIC" or add_last_vel_setting == "SYMBOLIC":
add_last_vel = True
- last_step = self.n_steps - 1
+ last_step = self.n_steps
md_steps = section["x_cp2k_section_md_step"]
frame_sequence_potential_energy = []
@@ -269,10 +270,24 @@ class CP2KMDParser(MainHierarchicalParser):
frame_sequence_kinetic_energy = []
frame_sequence_conserved_quantity = []
frame_sequence_pressure = []
+ ener_frames = []
single_conf_gids = []
i_md_step = 0
+ # Check that is the calculation starting from first frame. If not, this
+ # is a restarted calculation. In this case it is practically impossible
+ # to know from which frame number we should start reading the
+ # configurations, because the print settings in the previous runs may
+ # have been different from now, and the step numbers are hard to align.
+ # In this case we just parse what is found in this output file
+ start_step_number = md_steps[1]["x_cp2k_md_step_number"][0]
+ if start_step_number != 1:
+ self.traj_iterator = None
+ self.cell_iterator = None
+ self.vel_iterator = None
+ self.energy_iterator = None
+
for i_step in range(self.n_steps + 1):
sectionGID = backend.openSection("section_single_configuration_calculation")
@@ -290,7 +305,7 @@ class CP2KMDParser(MainHierarchicalParser):
# Trajectory
if freqs["trajectory"][1] and self.traj_iterator is not None:
- if (i_step + 1) % freqs["trajectory"][0] == 0 or (i_step == last_step and add_last_traj):
+ if (i_step) % freqs["trajectory"][0] == 0 or (i_step == last_step and add_last_traj):
try:
pos = next(self.traj_iterator)
except StopIteration:
@@ -300,7 +315,7 @@ class CP2KMDParser(MainHierarchicalParser):
# Velocities
if freqs["velocities"][1] and self.vel_iterator is not None:
- if (i_step + 1) % freqs["velocities"][0] == 0 or (i_step == last_step and add_last_vel):
+ if (i_step) % freqs["velocities"][0] == 0 or (i_step == last_step and add_last_vel):
try:
vel = next(self.vel_iterator)
except StopIteration:
@@ -310,7 +325,7 @@ class CP2KMDParser(MainHierarchicalParser):
# Energy file
if self.energy_iterator is not None:
- if (i_step + 1) % freqs["energies"][0] == 0:
+ if (i_step) % freqs["energies"][0] == 0:
line = next(self.energy_iterator)
time = line[1]
@@ -326,20 +341,30 @@ class CP2KMDParser(MainHierarchicalParser):
frame_sequence_potential_energy.append(potential_energy)
frame_sequence_conserved_quantity.append(conserved_quantity)
+ ener_frames.append(i_step)
+
backend.addValue("energy_total", conserved_quantity)
backend.addValue("time_calculation", wall_time)
# Cell file
if self.cell_iterator is not None:
- if (i_step + 1) % freqs["cell"][0] == 0:
+ if (i_step) % freqs["cell"][0] == 0:
line = next(self.cell_iterator)
cell = np.reshape(line, (3, 3))
self.backend.addArrayValues("simulation_cell", cell, unit="angstrom")
# Output file
if md_steps:
- if (i_step + 1) % freqs["output"][0] == 0:
- md_step = md_steps[i_md_step]
+ if (i_step) % freqs["output"][0] == 0:
+ try:
+ md_step = md_steps[i_md_step]
+
+ except IndexError:
+ # The process has stopped unexpectedly, but still we
+ # should report all the steps so far. So we break the
+ # loop and retain what was parsed.
+ break
+ # print(md_step["x_cp2k_md_step_number"])
quickstep = self.md_quicksteps[i_md_step]
if quickstep is not None:
quickstep.add_latest_value("x_cp2k_atom_forces", "atom_forces")
@@ -358,23 +383,47 @@ class CP2KMDParser(MainHierarchicalParser):
backend.closeSection("section_single_configuration_calculation", sectionGID)
# Add the summaries to frame sequence
- frame_sequence_potential_energy = convert_unit(np.array(frame_sequence_potential_energy), "hartree")
- frame_sequence_kinetic_energy = convert_unit(np.array(frame_sequence_kinetic_energy), "hartree")
- frame_sequence_conserved_quantity = convert_unit(np.array(frame_sequence_conserved_quantity), "hartree")
- frame_sequence_time = np.array(frame_sequence_time)
- frame_sequence_temperature = np.array(frame_sequence_temperature)
- frame_sequence_pressure = np.array(frame_sequence_pressure)
-
- backend.addArrayValues("frame_sequence_potential_energy", frame_sequence_potential_energy)
- backend.addArrayValues("frame_sequence_kinetic_energy", frame_sequence_kinetic_energy)
- backend.addArrayValues("frame_sequence_conserved_quantity", frame_sequence_conserved_quantity)
- backend.addArrayValues("frame_sequence_temperature", frame_sequence_temperature)
- backend.addArrayValues("frame_sequence_time", frame_sequence_time, unit="fs")
- if frame_sequence_pressure.size != 0:
+ if len(frame_sequence_potential_energy) != 0:
+ frame_sequence_potential_energy = convert_unit(np.array(frame_sequence_potential_energy), "hartree")
+ backend.addArrayValues("frame_sequence_potential_energy", frame_sequence_potential_energy)
+ backend.addArrayValues("frame_sequence_potential_energy_frames", np.array(ener_frames))
+ mean_pot = frame_sequence_potential_energy.mean()
+ std_pot = frame_sequence_potential_energy.std()
+ backend.addArrayValues("frame_sequence_potential_energy_stats", np.array([mean_pot, std_pot]))
+ if len(frame_sequence_kinetic_energy) != 0:
+ frame_sequence_kinetic_energy = convert_unit(np.array(frame_sequence_kinetic_energy), "hartree")
+ backend.addArrayValues("frame_sequence_kinetic_energy", frame_sequence_kinetic_energy)
+ backend.addArrayValues("frame_sequence_kinetic_energy_frames", np.array(ener_frames))
+ mean_kin = frame_sequence_kinetic_energy.mean()
+ std_kin = frame_sequence_kinetic_energy.std()
+ backend.addArrayValues("frame_sequence_kinetic_energy_stats", np.array([mean_kin, std_kin]))
+ if len(frame_sequence_conserved_quantity) != 0:
+ frame_sequence_conserved_quantity = convert_unit(np.array(frame_sequence_conserved_quantity), "hartree")
+ backend.addArrayValues("frame_sequence_conserved_quantity", frame_sequence_conserved_quantity)
+ backend.addArrayValues("frame_sequence_conserved_quantity_frames", np.array(ener_frames))
+ mean_cons = frame_sequence_conserved_quantity.mean()
+ std_cons = frame_sequence_conserved_quantity.std()
+ backend.addArrayValues("frame_sequence_conserved_quantity_stats", np.array([mean_cons, std_cons]))
+ if len(frame_sequence_time) != 0:
+ frame_sequence_time = np.array(frame_sequence_time)
+ backend.addArrayValues("frame_sequence_time", frame_sequence_time, unit="fs")
+ if len(frame_sequence_temperature) != 0:
+ frame_sequence_temperature = np.array(frame_sequence_temperature)
+ backend.addArrayValues("frame_sequence_temperature", frame_sequence_temperature)
+ backend.addArrayValues("frame_sequence_temperature_frames", np.array(ener_frames))
+ mean_temp = frame_sequence_temperature.mean()
+ std_temp = frame_sequence_temperature.std()
+ backend.addArrayValues("frame_sequence_temperature_stats", np.array([mean_temp, std_temp]))
+ if len(frame_sequence_pressure) != 0:
+ frame_sequence_pressure = np.array(frame_sequence_pressure)
backend.addArrayValues("frame_sequence_pressure", frame_sequence_pressure)
+ mean_pressure = frame_sequence_pressure.mean()
+ std_pressure = frame_sequence_pressure.std()
+ backend.addArrayValues("frame_sequence_pressure_stats", np.array([mean_pressure, std_pressure]))
- # Number of frames
- backend.addValue("number_of_frames_in_sequence", self.n_steps + 1)
+ # Number of frames. We open a SCC for each frame, even if there is no
+ # information for it.
+ backend.addValue("number_of_frames_in_sequence", len(single_conf_gids))
# Reference to sampling method
backend.addValue("frame_sequence_to_sampling_ref", 0)
@@ -382,32 +431,6 @@ class CP2KMDParser(MainHierarchicalParser):
# References to local frames
backend.addArrayValues("frame_sequence_local_frames_ref", np.array(single_conf_gids))
- # Temperature stats
- mean_temp = frame_sequence_temperature.mean()
- std_temp = frame_sequence_temperature.std()
- backend.addArrayValues("frame_sequence_temperature_stats", np.array([mean_temp, std_temp]))
-
- # Potential energy stats
- mean_pot = frame_sequence_potential_energy.mean()
- std_pot = frame_sequence_potential_energy.std()
- backend.addArrayValues("frame_sequence_potential_energy_stats", np.array([mean_pot, std_pot]))
-
- # Kinetic energy stats
- mean_kin = frame_sequence_kinetic_energy.mean()
- std_kin = frame_sequence_kinetic_energy.std()
- backend.addArrayValues("frame_sequence_kinetic_energy_stats", np.array([mean_kin, std_kin]))
-
- # Conserved quantity stats
- mean_cons = frame_sequence_conserved_quantity.mean()
- std_cons = frame_sequence_conserved_quantity.std()
- backend.addArrayValues("frame_sequence_conserved_quantity_stats", np.array([mean_cons, std_cons]))
-
- # Pressure stats
- if frame_sequence_pressure.size != 0:
- mean_pressure = frame_sequence_pressure.mean()
- std_pressure = frame_sequence_pressure.std()
- backend.addArrayValues("frame_sequence_pressure_stats", np.array([mean_pressure, std_pressure]))
-
#===========================================================================
# adHoc functions
def adHoc_save_md_quickstep(self):
diff --git a/regtests/cp2k_2.6.2/errors/short_main_file/unittest.out b/regtests/cp2k_2.6.2/errors/short_main_file/unittest.out
new file mode 100644
index 0000000000000000000000000000000000000000..679b6dfd3bc73f24c7f4d15b058eb3277fcd5b39
--- /dev/null
+++ b/regtests/cp2k_2.6.2/errors/short_main_file/unittest.out
@@ -0,0 +1,44 @@
+ *******************************************************************************
+ * RESTART INFORMATION *
+ *******************************************************************************
+ * *
+ * RESTART FILE NAME: ./md_trajectory-restart-1.restart *
+ * *
+ * RESTARTED QUANTITIES: *
+ * CELL *
+ * COORDINATES *
+ * RANDOM NUMBER GENERATOR *
+ * VELOCITIES *
+ * MD COUNTERS *
+ * MD AVERAGES *
+ * BAROSTAT *
+ * THERMOSTAT OF BAROSTAT *
+ * PARTICLE THERMOSTAT *
+ * REAL TIME PROPAGATION *
+ * PINT BEAD POSITIONS *
+ * PINT BEAD VELOCITIES *
+ * PINT NOSE THERMOSTAT *
+ * PINT GLE THERMOSTAT *
+ * HELIUM BEAD POSITIONS *
+ * HELIUM PERMUTATION STATE *
+ * HELIUM FORCES ON SOLUTE *
+ * HELIUM RNG STATE *
+ *******************************************************************************
+
+ DBCSR| Multiplication driver BLAS
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Maximum elements for images UNLIMITED
+ DBCSR| Randmat seed 12341313
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use RMA algorithm F
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2017-06-22 08:42:05.697
+ ***** ** *** *** ** PROGRAM STARTED ON mpp2r04c06s08
+ ** **** ****** PROGRAM STARTED BY root ;-)
+ ***** ** ** ** ** PROGRAM PROCESS ID 19346
+ **** ** ******* ** PROGRAM STARTED IN /naslx/projects/t3881/ga68gak2/SoS17/
diff --git a/regtests/cp2k_2.6.2/geo_opt/geometry_formats/default/H2O-geometry-pos-1.xyz b/regtests/cp2k_2.6.2/geo_opt/geometry_formats/default/H2O-geometry-pos-1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9ce4a6e28456e13b60f421c9bd6a6f4a493d37c4
--- /dev/null
+++ b/regtests/cp2k_2.6.2/geo_opt/geometry_formats/default/H2O-geometry-pos-1.xyz
@@ -0,0 +1,35 @@
+ 3
+ i = 1, E = -17.1547973121
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4175624065 2.2362390825 11.2616392180
+ H 11.9271777126 1.5723402996 10.0115089094
+ 3
+ i = 2, E = -17.1952478380
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4611837365 2.2315454308 11.3332902926
+ H 11.9990446426 1.5776159715 10.0384156630
+ 3
+ i = 3, E = -17.2105811202
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4888432333 2.2313057818 11.3363388157
+ H 11.9954084316 1.5758795771 10.0014338600
+ 3
+ i = 4, E = -17.2111555704
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4964443436 2.2308405984 11.3356275380
+ H 11.9974956117 1.5745995415 10.0050279862
+ 3
+ i = 5, E = -17.2111711743
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4957585748 2.2307147530 11.3354424217
+ H 11.9976076309 1.5747583571 10.0062478081
+ 3
+ i = 6, E = -17.2111712050
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4957992354 2.2307217848 11.3354453760
+ H 11.9975767140 1.5747992013 10.0062527771
+ 3
+ i = 7, E = -17.2111764458
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4957995882 2.2307218433 11.3354453867
+ H 11.9975764125 1.5747996320 10.0062529540
diff --git a/regtests/cp2k_2.6.2/geo_opt/geometry_formats/default/geo_opt.inp b/regtests/cp2k_2.6.2/geo_opt/geometry_formats/default/geo_opt.inp
new file mode 100644
index 0000000000000000000000000000000000000000..6f6b44c5ab7830b38063c520190ccb53b7e120e3
--- /dev/null
+++ b/regtests/cp2k_2.6.2/geo_opt/geometry_formats/default/geo_opt.inp
@@ -0,0 +1,86 @@
+&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 100
+ NGRIDS 3
+ REL_CUTOFF 20
+ &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
+ &PRINT
+ &TRAJECTORY
+ FILENAME geometry
+ &END TRAJECTORY
+ &END PRINT
+&END MOTION
+
diff --git a/regtests/cp2k_2.6.2/geo_opt/geometry_formats/default/unittest.out b/regtests/cp2k_2.6.2/geo_opt/geometry_formats/default/unittest.out
new file mode 100644
index 0000000000000000000000000000000000000000..ba33973a297d00e6396a46d733697cc5d7a96ace
--- /dev/null
+++ b/regtests/cp2k_2.6.2/geo_opt/geometry_formats/default/unittest.out
@@ -0,0 +1,8879 @@
+ 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 2017-10-31 13:53:58.177
+ ***** ** *** *** ** PROGRAM STARTED ON lenovo700
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 17509
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/WP1/nom
+ ad-lab-base/parsers/cp2k/regtests/cp2
+ k_2.6.2/geo_opt/geometry_formats/defa
+ ult
+
+ 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 ma 13.6.2016 11.25.35 +0300
+ CP2K| Program compiled on lenovo700
+ 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 MEDIUM
+ 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 7961764 7961764 7961764 7961764
+ MEMORY| MemFree 658228 658228 658228 658228
+ MEMORY| Buffers 364156 364156 364156 364156
+ MEMORY| Cached 2154940 2154940 2154940 2154940
+ MEMORY| Slab 968148 968148 968148 968148
+ MEMORY| SReclaimable 900540 900540 900540 900540
+ MEMORY| MemLikelyFree 4077864 4077864 4077864 4077864
+
+
+ *** 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
+
+ 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) **
+ ** **
+ *******************************************************************************
+
+ 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: 3
+ QS| Density cutoff [a.u.]: 50.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level 50.0
+ QS| 2) grid level 16.7
+ QS| 3) grid level 5.6
+ QS| Grid level progression factor: 3.0
+ QS| Relative density cutoff [a.u.]: 10.0
+ 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
+
+
+
+
+ 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.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -37 37 Points: 75
+ PW_GRID| Bounds 2 -37 37 Points: 75
+ PW_GRID| Bounds 3 -37 37 Points: 75
+ PW_GRID| Volume element (a.u.^3) 0.3060E-01 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 2
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -22 22 Points: 45
+ PW_GRID| Bounds 2 -22 22 Points: 45
+ PW_GRID| Bounds 3 -22 22 Points: 45
+ PW_GRID| Volume element (a.u.^3) 0.1417 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 3
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -12 12 Points: 25
+ PW_GRID| Bounds 2 -12 12 Points: 25
+ PW_GRID| Bounds 3 -12 12 Points: 25
+ PW_GRID| Volume element (a.u.^3) 0.8262 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 -37 37 Points: 75
+ RS_GRID| Bounds 2 -37 37 Points: 75
+ RS_GRID| Bounds 3 -37 37 Points: 75
+
+ RS_GRID| Information for grid number 2
+ RS_GRID| Bounds 1 -22 22 Points: 45
+ RS_GRID| Bounds 2 -22 22 Points: 45
+ RS_GRID| Bounds 3 -22 22 Points: 45
+
+ RS_GRID| Information for grid number 3
+ RS_GRID| Bounds 1 -12 12 Points: 25
+ RS_GRID| Bounds 2 -12 12 Points: 25
+ RS_GRID| Bounds 3 -12 12 Points: 25
+
+ 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
+
+ *******************************************************************************
+ *** STARTING GEOMETRY OPTIMIZATION ***
+ *** CONJUGATE GRADIENTS ***
+ *******************************************************************************
+
+ 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
+
+ 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: -8.0000036774 -0.0000036774
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0002780403
+ Total charge density g-space grids: 0.0002780403
+
+ 1 NoMix/Diag. 0.50E+00 0.1 1.13140558 -17.0031214858 -1.70E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998890597 0.0001109403
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0003926579
+ Total charge density g-space grids: 0.0003926579
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.38482483 -15.9278275048 1.08E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997675983 0.0002324017
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005141194
+ Total charge density g-space grids: 0.0005141194
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.07778280 -17.4345440685 -1.51E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997736464 0.0002263536
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005080713
+ Total charge density g-space grids: 0.0005080713
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00845483 -17.1509429352 2.84E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997712579 0.0002287421
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005104597
+ Total charge density g-space grids: 0.0005104597
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00400659 -17.1776185009 -2.67E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997710915 0.0002289085
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005106261
+ Total charge density g-space grids: 0.0005106261
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00115874 -17.1550968752 2.25E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997706373 0.0002293627
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005110804
+ Total charge density g-space grids: 0.0005110804
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00057520 -17.1514053099 3.69E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997703090 0.0002296910
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005114086
+ Total charge density g-space grids: 0.0005114086
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00052752 -17.1511174720 2.88E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997702233 0.0002297767
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005114944
+ Total charge density g-space grids: 0.0005114944
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00020986 -17.1502840660 8.33E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997701608 0.0002298392
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005115568
+ Total charge density g-space grids: 0.0005115568
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00007855 -17.1503992120 -1.15E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997701545 0.0002298455
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005115631
+ Total charge density g-space grids: 0.0005115631
+
+ 11 Pulay/Diag. 0.50E+00 0.1 0.00003274 -17.1502296093 1.70E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997701415 0.0002298585
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005115761
+ Total charge density g-space grids: 0.0005115761
+
+ 12 Pulay/Diag. 0.50E+00 0.1 0.00001688 -17.1502692577 -3.96E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997701391 0.0002298609
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005115786
+ Total charge density g-space grids: 0.0005115786
+
+ 13 Pulay/Diag. 0.50E+00 0.1 0.00000451 -17.1502121877 5.71E-05
+
+ *** SCF run converged in 13 steps ***
+
+
+ Electronic density on regular grids: -7.9997701391 0.0002298609
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005115786
+ Total charge density g-space grids: 0.0005115786
+
+ Overlap energy of the core charge distribution: 0.00000008790619
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.86781811430042
+ Hartree energy: 17.95497096962030
+ Exchange-correlation energy: -4.14011081361552
+
+ Total energy: -17.15021218770345
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.652043 -0.652043
+ 2 H 2 0.675753 0.324247
+ 3 H 2 0.672204 0.327796
+ # 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
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997701381 0.0002298619
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005115795
+ Total charge density g-space grids: 0.0005115795
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.150209538763484
+
+
+ -------- Informations at step = 0 ------------
+ Optimization Method = SD
+ Total Energy = -17.1502095388
+ Used time = 2.075
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 1
+ --------------------------
+
+ 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
+
+ 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: -7.9997701381 0.0002298619
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005115795
+ Total charge density g-space grids: 0.0005115795
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00000382 -17.1502095388 -1.72E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9997701381 0.0002298619
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005115795
+ Total charge density g-space grids: 0.0005115795
+
+ Overlap energy of the core charge distribution: 0.00000008790619
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.86782341801279
+ Hartree energy: 17.95496957588349
+ Exchange-correlation energy: -4.14011207465111
+
+ Total energy: -17.15020953876348
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.652037 -0.652037
+ 2 H 2 0.675756 0.324244
+ 3 H 2 0.672206 0.327794
+ # 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.150209538763484
+
+
+ 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
+
+ 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: -7.9997584697 0.0002415303
+ Core density on regular grids: 8.0006256067 0.0006256067
+ Total charge density on r-space grids: 0.0008671370
+ Total charge density g-space grids: 0.0008671370
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.12146122 -17.1326391462 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997780945 0.0002219055
+ Core density on regular grids: 8.0006256067 0.0006256067
+ Total charge density on r-space grids: 0.0008475122
+ Total charge density g-space grids: 0.0008475122
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.03174828 -17.0236439857 1.09E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997966604 0.0002033396
+ Core density on regular grids: 8.0006256067 0.0006256067
+ Total charge density on r-space grids: 0.0008289463
+ Total charge density g-space grids: 0.0008289463
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.01468690 -17.1507589285 -1.27E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997957297 0.0002042703
+ Core density on regular grids: 8.0006256067 0.0006256067
+ Total charge density on r-space grids: 0.0008298770
+ Total charge density g-space grids: 0.0008298770
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00467522 -17.1222299975 2.85E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997958736 0.0002041264
+ Core density on regular grids: 8.0006256067 0.0006256067
+ Total charge density on r-space grids: 0.0008297331
+ Total charge density g-space grids: 0.0008297331
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00050785 -17.1361821206 -1.40E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997958576 0.0002041424
+ Core density on regular grids: 8.0006256067 0.0006256067
+ Total charge density on r-space grids: 0.0008297491
+ Total charge density g-space grids: 0.0008297491
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00016108 -17.1349853170 1.20E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997958490 0.0002041510
+ Core density on regular grids: 8.0006256067 0.0006256067
+ Total charge density on r-space grids: 0.0008297577
+ Total charge density g-space grids: 0.0008297577
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00005647 -17.1346754924 3.10E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997958464 0.0002041536
+ Core density on regular grids: 8.0006256067 0.0006256067
+ Total charge density on r-space grids: 0.0008297603
+ Total charge density g-space grids: 0.0008297603
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00002230 -17.1346296092 4.59E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997958406 0.0002041594
+ Core density on regular grids: 8.0006256067 0.0006256067
+ Total charge density on r-space grids: 0.0008297661
+ Total charge density g-space grids: 0.0008297661
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00001948 -17.1346276115 2.00E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997958397 0.0002041603
+ Core density on regular grids: 8.0006256067 0.0006256067
+ Total charge density on r-space grids: 0.0008297670
+ Total charge density g-space grids: 0.0008297670
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00000675 -17.1346210234 6.59E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997958397 0.0002041603
+ Core density on regular grids: 8.0006256067 0.0006256067
+ Total charge density on r-space grids: 0.0008297670
+ Total charge density g-space grids: 0.0008297670
+
+ Overlap energy of the core charge distribution: 0.00000072966568
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.99309784383496
+ Hartree energy: 17.87805560940665
+ Exchange-correlation energy: -4.17288466042047
+
+ Total energy: -17.13462102342801
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.646283 -0.646283
+ 2 H 2 0.679966 0.320034
+ 3 H 2 0.673751 0.326249
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.546 -0.546
+ 2 H 2 1.000 0.714 0.286
+ 3 H 2 1.000 0.740 0.260
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.134621023428014
+
+
+ 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
+
+ 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: -7.9998958307 0.0001041693
+ Core density on regular grids: 7.9998167812 -0.0001832188
+ Total charge density on r-space grids: -0.0000790494
+ Total charge density g-space grids: -0.0000790494
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.52282322 -17.1159960532 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998117397 0.0001882603
+ Core density on regular grids: 7.9998167812 -0.0001832188
+ Total charge density on r-space grids: 0.0000050416
+ Total charge density g-space grids: 0.0000050416
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.14566635 -17.6215283098 -5.06E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997396080 0.0002603920
+ Core density on regular grids: 7.9998167812 -0.0001832188
+ Total charge density on r-space grids: 0.0000771732
+ Total charge density g-space grids: 0.0000771732
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.06035281 -17.0017188662 6.20E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997433723 0.0002566277
+ Core density on regular grids: 7.9998167812 -0.0001832188
+ Total charge density on r-space grids: 0.0000734089
+ Total charge density g-space grids: 0.0000734089
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.01698823 -17.1793224875 -1.78E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997430127 0.0002569873
+ Core density on regular grids: 7.9998167812 -0.0001832188
+ Total charge density on r-space grids: 0.0000737685
+ Total charge density g-space grids: 0.0000737685
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00211334 -17.1400934074 3.92E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997431479 0.0002568521
+ Core density on regular grids: 7.9998167812 -0.0001832188
+ Total charge density on r-space grids: 0.0000736333
+ Total charge density g-space grids: 0.0000736333
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00066605 -17.1448776728 -4.78E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997432762 0.0002567238
+ Core density on regular grids: 7.9998167812 -0.0001832188
+ Total charge density on r-space grids: 0.0000735050
+ Total charge density g-space grids: 0.0000735050
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00018161 -17.1465859248 -1.71E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997432787 0.0002567213
+ Core density on regular grids: 7.9998167812 -0.0001832188
+ Total charge density on r-space grids: 0.0000735026
+ Total charge density g-space grids: 0.0000735026
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00008157 -17.1468542344 -2.68E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997433251 0.0002566749
+ Core density on regular grids: 7.9998167812 -0.0001832188
+ Total charge density on r-space grids: 0.0000734561
+ Total charge density g-space grids: 0.0000734561
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00006994 -17.1467964592 5.78E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997433315 0.0002566685
+ Core density on regular grids: 7.9998167812 -0.0001832188
+ Total charge density on r-space grids: 0.0000734498
+ Total charge density g-space grids: 0.0000734498
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00003133 -17.1468680387 -7.16E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997433359 0.0002566641
+ Core density on regular grids: 7.9998167812 -0.0001832188
+ Total charge density on r-space grids: 0.0000734453
+ Total charge density g-space grids: 0.0000734453
+
+ 11 Pulay/Diag. 0.50E+00 0.1 0.00001095 -17.1467857116 8.23E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997433381 0.0002566619
+ Core density on regular grids: 7.9998167812 -0.0001832188
+ Total charge density on r-space grids: 0.0000734431
+ Total charge density g-space grids: 0.0000734431
+
+ 12 Pulay/Diag. 0.50E+00 0.1 0.00000632 -17.1467983743 -1.27E-05
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -7.9997433381 0.0002566619
+ Core density on regular grids: 7.9998167812 -0.0001832188
+ Total charge density on r-space grids: 0.0000734431
+ Total charge density g-space grids: 0.0000734431
+
+ Overlap energy of the core charge distribution: 0.00000011016999
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.73038392116769
+ Hartree energy: 18.05456705526458
+ Exchange-correlation energy: -4.09885891494075
+
+ Total energy: -17.14679837425333
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.647060 -0.647060
+ 2 H 2 0.669476 0.330524
+ 3 H 2 0.683464 0.316536
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.567 -0.567
+ 2 H 2 1.000 0.732 0.268
+ 3 H 2 1.000 0.700 0.300
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.146798374253329
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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: -7.9995712248 0.0004287752
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0007104928
+ Total charge density g-space grids: 0.0007104928
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.68004074 -17.0619146395 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9996779567 0.0003220433
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0006037609
+ Total charge density g-space grids: 0.0006037609
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.21746646 -16.3853563005 6.77E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997747339 0.0002252661
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005069838
+ Total charge density g-space grids: 0.0005069838
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.10226406 -17.2779708747 -8.93E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997698377 0.0002301623
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005118800
+ Total charge density g-space grids: 0.0005118800
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.03135255 -17.0751950120 2.03E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997706128 0.0002293872
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005111048
+ Total charge density g-space grids: 0.0005111048
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00383774 -17.1639180008 -8.87E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997703770 0.0002296230
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005113406
+ Total charge density g-space grids: 0.0005113406
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00149516 -17.1541098379 9.81E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997702618 0.0002297382
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005114558
+ Total charge density g-space grids: 0.0005114558
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00045049 -17.1506684803 3.44E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997702166 0.0002297834
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005115010
+ Total charge density g-space grids: 0.0005115010
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00021451 -17.1503219031 3.47E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997701571 0.0002298429
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005115605
+ Total charge density g-space grids: 0.0005115605
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00013350 -17.1501988561 1.23E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997701505 0.0002298495
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005115672
+ Total charge density g-space grids: 0.0005115672
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00005096 -17.1501313341 6.75E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997701429 0.0002298571
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005115747
+ Total charge density g-space grids: 0.0005115747
+
+ 11 Pulay/Diag. 0.50E+00 0.1 0.00002441 -17.1502433871 -1.12E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997701395 0.0002298605
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005115781
+ Total charge density g-space grids: 0.0005115781
+
+ 12 Pulay/Diag. 0.50E+00 0.1 0.00001173 -17.1502041766 3.92E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997701385 0.0002298615
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005115791
+ Total charge density g-space grids: 0.0005115791
+
+ 13 Pulay/Diag. 0.50E+00 0.1 0.00000571 -17.1502228248 -1.86E-05
+
+ *** SCF run converged in 13 steps ***
+
+
+ Electronic density on regular grids: -7.9997701385 0.0002298615
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005115791
+ Total charge density g-space grids: 0.0005115791
+
+ Overlap energy of the core charge distribution: 0.00000008790619
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.86780892516852
+ Hartree energy: 17.95496964954368
+ Exchange-correlation energy: -4.14011094150856
+
+ Total energy: -17.15022282480501
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.652041 -0.652041
+ 2 H 2 0.675755 0.324245
+ 3 H 2 0.672204 0.327796
+ # 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
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997701378 0.0002298622
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005115798
+ Total charge density g-space grids: 0.0005115798
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.150209538765424
+
+
+ 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
+
+ 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: -8.0000101848 -0.0000101848
+ Core density on regular grids: 7.9999644196 -0.0000355804
+ Total charge density on r-space grids: -0.0000457652
+ Total charge density g-space grids: -0.0000457652
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.96370449 -17.0796773592 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998878442 0.0001121558
+ Core density on regular grids: 7.9999644196 -0.0000355804
+ Total charge density on r-space grids: 0.0000765755
+ Total charge density g-space grids: 0.0000765755
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.11944662 -17.5682609568 -4.89E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997746549 0.0002253451
+ Core density on regular grids: 7.9999644196 -0.0000355804
+ Total charge density on r-space grids: 0.0001897647
+ Total charge density g-space grids: 0.0001897647
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.08249762 -17.1336331493 4.35E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997794796 0.0002205204
+ Core density on regular grids: 7.9999644196 -0.0000355804
+ Total charge density on r-space grids: 0.0001849401
+ Total charge density g-space grids: 0.0001849401
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.03613549 -17.2725390323 -1.39E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997788629 0.0002211371
+ Core density on regular grids: 7.9999644196 -0.0000355804
+ Total charge density on r-space grids: 0.0001855568
+ Total charge density g-space grids: 0.0001855568
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00333094 -17.1431688594 1.29E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997789277 0.0002210723
+ Core density on regular grids: 7.9999644196 -0.0000355804
+ Total charge density on r-space grids: 0.0001854919
+ Total charge density g-space grids: 0.0001854919
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00054597 -17.1515361982 -8.37E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997789733 0.0002210267
+ Core density on regular grids: 7.9999644196 -0.0000355804
+ Total charge density on r-space grids: 0.0001854464
+ Total charge density g-space grids: 0.0001854464
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00016808 -17.1525566448 -1.02E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997789866 0.0002210134
+ Core density on regular grids: 7.9999644196 -0.0000355804
+ Total charge density on r-space grids: 0.0001854331
+ Total charge density g-space grids: 0.0001854331
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00010901 -17.1527904588 -2.34E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997790093 0.0002209907
+ Core density on regular grids: 7.9999644196 -0.0000355804
+ Total charge density on r-space grids: 0.0001854103
+ Total charge density g-space grids: 0.0001854103
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00005618 -17.1528256241 -3.52E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997790135 0.0002209865
+ Core density on regular grids: 7.9999644196 -0.0000355804
+ Total charge density on r-space grids: 0.0001854061
+ Total charge density g-space grids: 0.0001854061
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00002325 -17.1528147449 1.09E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997790161 0.0002209839
+ Core density on regular grids: 7.9999644196 -0.0000355804
+ Total charge density on r-space grids: 0.0001854035
+ Total charge density g-space grids: 0.0001854035
+
+ 11 Pulay/Diag. 0.50E+00 0.1 0.00001234 -17.1527523997 6.23E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997790181 0.0002209819
+ Core density on regular grids: 7.9999644196 -0.0000355804
+ Total charge density on r-space grids: 0.0001854016
+ Total charge density g-space grids: 0.0001854016
+
+ 12 Pulay/Diag. 0.50E+00 0.1 0.00000737 -17.1527661250 -1.37E-05
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -7.9997790181 0.0002209819
+ Core density on regular grids: 7.9999644196 -0.0000355804
+ Total charge density on r-space grids: 0.0001854016
+ Total charge density g-space grids: 0.0001854016
+
+ Overlap energy of the core charge distribution: 0.00000021401870
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.92626410871956
+ Hartree energy: 17.90959088245485
+ Exchange-correlation energy: -4.15573078423595
+
+ Total energy: -17.15276612495767
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.651621 -0.651621
+ 2 H 2 0.677964 0.322036
+ 3 H 2 0.670416 0.329584
+ # 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 0.718 0.282
+ 3 H 2 1.000 0.730 0.270
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997790179 0.0002209821
+ Core density on regular grids: 7.9999644196 -0.0000355804
+ Total charge density on r-space grids: 0.0001854018
+ Total charge density g-space grids: 0.0001854018
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.152757148395978
+
+
+ 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
+
+ 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: -7.9997060574 0.0002939426
+ Core density on regular grids: 7.9999412963 -0.0000587037
+ Total charge density on r-space grids: 0.0002352389
+ Total charge density g-space grids: 0.0002352389
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.27976295 -17.1456071250 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997420770 0.0002579230
+ Core density on regular grids: 7.9999412963 -0.0000587037
+ Total charge density on r-space grids: 0.0001992193
+ Total charge density g-space grids: 0.0001992193
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.05043665 -16.9759734746 1.70E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997752236 0.0002247764
+ Core density on regular grids: 7.9999412963 -0.0000587037
+ Total charge density on r-space grids: 0.0001660727
+ Total charge density g-space grids: 0.0001660727
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.03355256 -17.1702526383 -1.94E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738392 0.0002261608
+ Core density on regular grids: 7.9999412963 -0.0000587037
+ Total charge density on r-space grids: 0.0001674571
+ Total charge density g-space grids: 0.0001674571
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.01293511 -17.1158863118 5.44E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997741013 0.0002258987
+ Core density on regular grids: 7.9999412963 -0.0000587037
+ Total charge density on r-space grids: 0.0001671950
+ Total charge density g-space grids: 0.0001671950
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00124898 -17.1589946377 -4.31E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997740417 0.0002259583
+ Core density on regular grids: 7.9999412963 -0.0000587037
+ Total charge density on r-space grids: 0.0001672546
+ Total charge density g-space grids: 0.0001672546
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00035825 -17.1557063862 3.29E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997740158 0.0002259842
+ Core density on regular grids: 7.9999412963 -0.0000587037
+ Total charge density on r-space grids: 0.0001672805
+ Total charge density g-space grids: 0.0001672805
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00011797 -17.1549017789 8.05E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997740057 0.0002259943
+ Core density on regular grids: 7.9999412963 -0.0000587037
+ Total charge density on r-space grids: 0.0001672906
+ Total charge density g-space grids: 0.0001672906
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00005562 -17.1547847059 1.17E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997739898 0.0002260102
+ Core density on regular grids: 7.9999412963 -0.0000587037
+ Total charge density on r-space grids: 0.0001673065
+ Total charge density g-space grids: 0.0001673065
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00003697 -17.1547564805 2.82E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997739887 0.0002260113
+ Core density on regular grids: 7.9999412963 -0.0000587037
+ Total charge density on r-space grids: 0.0001673076
+ Total charge density g-space grids: 0.0001673076
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00001354 -17.1547540235 2.46E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997739871 0.0002260129
+ Core density on regular grids: 7.9999412963 -0.0000587037
+ Total charge density on r-space grids: 0.0001673092
+ Total charge density g-space grids: 0.0001673092
+
+ 11 Pulay/Diag. 0.50E+00 0.1 0.00000633 -17.1547826463 -2.86E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997739871 0.0002260129
+ Core density on regular grids: 7.9999412963 -0.0000587037
+ Total charge density on r-space grids: 0.0001673092
+ Total charge density g-space grids: 0.0001673092
+
+ Overlap energy of the core charge distribution: 0.00000013670335
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.90015117958069
+ Hartree energy: 17.92678625128571
+ Exchange-correlation energy: -4.14882966796146
+
+ Total energy: -17.15478264630655
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.652472 -0.652472
+ 2 H 2 0.677040 0.322960
+ 3 H 2 0.670489 0.329511
+ # 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 0.720 0.280
+ 3 H 2 1.000 0.726 0.274
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997739865 0.0002260135
+ Core density on regular grids: 7.9999412963 -0.0000587037
+ Total charge density on r-space grids: 0.0001673098
+ Total charge density g-space grids: 0.0001673098
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.154776502245632
+
+
+ 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
+
+ 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: -7.9997617931 0.0002382069
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001709556
+ Total charge density g-space grids: 0.0001709556
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.02888492 -17.1546353438 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997685821 0.0002314179
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001641665
+ Total charge density g-space grids: 0.0001641665
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.01567618 -17.1017959449 5.28E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997747801 0.0002252199
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001579685
+ Total charge density g-space grids: 0.0001579685
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00408862 -17.1682269430 -6.64E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743595 0.0002256405
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583891
+ Total charge density g-space grids: 0.0001583891
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00042958 -17.1538952854 1.43E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743920 0.0002256080
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583567
+ Total charge density g-space grids: 0.0001583567
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00008685 -17.1551683414 -1.27E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743832 0.0002256168
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583654
+ Total charge density g-space grids: 0.0001583654
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00005782 -17.1549098194 2.59E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743777 0.0002256223
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583709
+ Total charge density g-space grids: 0.0001583709
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00002099 -17.1548085604 1.01E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743761 0.0002256239
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583726
+ Total charge density g-space grids: 0.0001583726
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00000628 -17.1547955356 1.30E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -7.9997743761 0.0002256239
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583726
+ Total charge density g-space grids: 0.0001583726
+
+ Overlap energy of the core charge distribution: 0.00000014203790
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.90253570860735
+ Hartree energy: 17.92501827648899
+ Exchange-correlation energy: -4.14945911683087
+
+ Total energy: -17.15479553561147
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.652438 -0.652438
+ 2 H 2 0.677128 0.322872
+ 3 H 2 0.670434 0.329566
+ # 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 0.719 0.281
+ 3 H 2 1.000 0.726 0.274
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743750 0.0002256250
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583736
+ Total charge density g-space grids: 0.0001583736
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.154797312100037
+
+
+ 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
+
+ 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: -7.9997932217 0.0002067783
+ Core density on regular grids: 7.9999339134 -0.0000660866
+ Total charge density on r-space grids: 0.0001406918
+ Total charge density g-space grids: 0.0001406918
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.05710093 -17.1543242095 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997831289 0.0002168711
+ Core density on regular grids: 7.9999339134 -0.0000660866
+ Total charge density on r-space grids: 0.0001507845
+ Total charge density g-space grids: 0.0001507845
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.01681932 -17.2127779537 -5.85E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738303 0.0002261697
+ Core density on regular grids: 7.9999339134 -0.0000660866
+ Total charge density on r-space grids: 0.0001600831
+ Total charge density g-space grids: 0.0001600831
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00661322 -17.1434987372 6.93E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743434 0.0002256566
+ Core density on regular grids: 7.9999339134 -0.0000660866
+ Total charge density on r-space grids: 0.0001595701
+ Total charge density g-space grids: 0.0001595701
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00205903 -17.1598393023 -1.63E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997742864 0.0002257136
+ Core density on regular grids: 7.9999339134 -0.0000660866
+ Total charge density on r-space grids: 0.0001596271
+ Total charge density g-space grids: 0.0001596271
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00024126 -17.1540691072 5.77E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997742973 0.0002257027
+ Core density on regular grids: 7.9999339134 -0.0000660866
+ Total charge density on r-space grids: 0.0001596162
+ Total charge density g-space grids: 0.0001596162
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00008334 -17.1546209549 -5.52E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743054 0.0002256946
+ Core density on regular grids: 7.9999339134 -0.0000660866
+ Total charge density on r-space grids: 0.0001596081
+ Total charge density g-space grids: 0.0001596081
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00002574 -17.1547822701 -1.61E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743071 0.0002256929
+ Core density on regular grids: 7.9999339134 -0.0000660866
+ Total charge density on r-space grids: 0.0001596064
+ Total charge density g-space grids: 0.0001596064
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00000925 -17.1548032889 -2.10E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -7.9997743071 0.0002256929
+ Core density on regular grids: 7.9999339134 -0.0000660866
+ Total charge density on r-space grids: 0.0001596064
+ Total charge density g-space grids: 0.0001596064
+
+ Overlap energy of the core charge distribution: 0.00000014120004
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.90214774346291
+ Hartree energy: 17.92530767301811
+ Exchange-correlation energy: -4.14936830064408
+
+ Total energy: -17.15480328887786
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.652428 -0.652428
+ 2 H 2 0.677117 0.322883
+ 3 H 2 0.670455 0.329545
+ # 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 0.719 0.281
+ 3 H 2 1.000 0.726 0.274
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743091 0.0002256909
+ Core density on regular grids: 7.9999339134 -0.0000660866
+ Total charge density on r-space grids: 0.0001596044
+ Total charge density g-space grids: 0.0001596044
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.154796923950343
+
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
+ *******************************************************************************
+
+ -------- Informations at step = 1 ------------
+ Optimization Method = SD
+ Total Energy = -17.1547973121
+ Real energy change = -0.0045877733
+ Decrease in energy = YES
+ Used time = 10.661
+
+ Convergence check :
+ Max. step size = 0.0467944186
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0163090641
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.1645278163
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0573421957
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ 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
+
+ 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: -7.9997676922 0.0002323078
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001650564
+ Total charge density g-space grids: 0.0001650564
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.02114615 -17.1547344302 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997712568 0.0002287432
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001614918
+ Total charge density g-space grids: 0.0001614918
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00589440 -17.1343966428 2.03E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997745395 0.0002254605
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001582091
+ Total charge density g-space grids: 0.0001582091
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00245880 -17.1585606591 -2.42E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743617 0.0002256383
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583869
+ Total charge density g-space grids: 0.0001583869
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00078763 -17.1528259243 5.73E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743826 0.0002256174
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583660
+ Total charge density g-space grids: 0.0001583660
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00009047 -17.1550788011 -2.25E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743786 0.0002256214
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583700
+ Total charge density g-space grids: 0.0001583700
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00003068 -17.1548679606 2.11E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743755 0.0002256245
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583732
+ Total charge density g-space grids: 0.0001583732
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00001044 -17.1548055051 6.25E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743748 0.0002256252
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583738
+ Total charge density g-space grids: 0.0001583738
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00000396 -17.1547963859 9.12E-06
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -7.9997743748 0.0002256252
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583738
+ Total charge density g-space grids: 0.0001583738
+
+ Overlap energy of the core charge distribution: 0.00000014203790
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.90252992348142
+ Hartree energy: 17.92502340360856
+ Exchange-correlation energy: -4.14945930911914
+
+ Total energy: -17.15479638590610
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.652436 -0.652436
+ 2 H 2 0.677128 0.322872
+ 3 H 2 0.670436 0.329564
+ # 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 0.719 0.281
+ 3 H 2 1.000 0.726 0.274
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743742 0.0002256258
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583745
+ Total charge density g-space grids: 0.0001583745
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.154797312114699
+
+
+ --------------------------
+ OPTIMIZATION STEP: 2
+ --------------------------
+
+ 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
+
+ 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: -7.9997757183 0.0002242817
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001570304
+ Total charge density g-space grids: 0.0001570304
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00422072 -17.1547948290 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997749991 0.0002250009
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001577496
+ Total charge density g-space grids: 0.0001577496
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00116263 -17.1588212907 -4.03E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743370 0.0002256630
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001584116
+ Total charge density g-space grids: 0.0001584116
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00046362 -17.1540443557 4.78E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743745 0.0002256255
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583741
+ Total charge density g-space grids: 0.0001583741
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00015037 -17.1551809076 -1.14E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743706 0.0002256294
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583780
+ Total charge density g-space grids: 0.0001583780
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00001734 -17.1547427166 4.38E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997743716 0.0002256284
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583770
+ Total charge density g-space grids: 0.0001583770
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00000641 -17.1547836083 -4.09E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9997743716 0.0002256284
+ Core density on regular grids: 7.9999327486 -0.0000672514
+ Total charge density on r-space grids: 0.0001583770
+ Total charge density g-space grids: 0.0001583770
+
+ Overlap energy of the core charge distribution: 0.00000014203790
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.90253581643808
+ Hartree energy: 17.92503218793268
+ Exchange-correlation energy: -4.14946120882278
+
+ Total energy: -17.15478360832896
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.652430 -0.652430
+ 2 H 2 0.677130 0.322870
+ 3 H 2 0.670440 0.329560
+ # 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 0.719 0.281
+ 3 H 2 1.000 0.726 0.274
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.154783608328959
+
+
+ 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
+
+ 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: -7.9997688749 0.0002311251
+ Core density on regular grids: 7.9995541294 -0.0004458706
+ Total charge density on r-space grids: -0.0002147455
+ Total charge density g-space grids: -0.0002147455
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.01546995 -17.1602133785 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997708064 0.0002291936
+ Core density on regular grids: 7.9995541294 -0.0004458706
+ Total charge density on r-space grids: -0.0002166769
+ Total charge density g-space grids: -0.0002166769
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00248782 -17.1547540785 5.46E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997724512 0.0002275488
+ Core density on regular grids: 7.9995541294 -0.0004458706
+ Total charge density on r-space grids: -0.0002183217
+ Total charge density g-space grids: -0.0002183217
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00109994 -17.1600257046 -5.27E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997723152 0.0002276848
+ Core density on regular grids: 7.9995541294 -0.0004458706
+ Total charge density on r-space grids: -0.0002181857
+ Total charge density g-space grids: -0.0002181857
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00079475 -17.1570499170 2.98E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997723194 0.0002276806
+ Core density on regular grids: 7.9995541294 -0.0004458706
+ Total charge density on r-space grids: -0.0002181900
+ Total charge density g-space grids: -0.0002181900
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00006868 -17.1605000790 -3.45E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997723171 0.0002276829
+ Core density on regular grids: 7.9995541294 -0.0004458706
+ Total charge density on r-space grids: -0.0002181876
+ Total charge density g-space grids: -0.0002181876
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00001448 -17.1603059198 1.94E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997723138 0.0002276862
+ Core density on regular grids: 7.9995541294 -0.0004458706
+ Total charge density on r-space grids: -0.0002181844
+ Total charge density g-space grids: -0.0002181844
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00000435 -17.1602860213 1.99E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9997723138 0.0002276862
+ Core density on regular grids: 7.9995541294 -0.0004458706
+ Total charge density on r-space grids: -0.0002181844
+ Total charge density g-space grids: -0.0002181844
+
+ Overlap energy of the core charge distribution: 0.00000017102881
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.90788888464541
+ Hartree energy: 17.91545260652914
+ Exchange-correlation energy: -4.15073713755374
+
+ Total energy: -17.16028602126522
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.654632 -0.654632
+ 2 H 2 0.676679 0.323321
+ 3 H 2 0.668689 0.331311
+ # 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 0.717 0.283
+ 3 H 2 1.000 0.728 0.272
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.160286021265222
+
+
+ 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
+
+ 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: -7.9997675369 0.0002324631
+ Core density on regular grids: 7.9985012094 -0.0014987906
+ Total charge density on r-space grids: -0.0012663275
+ Total charge density g-space grids: -0.0012663275
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00632141 -17.1757585174 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997669684 0.0002330316
+ Core density on regular grids: 7.9985012094 -0.0014987906
+ Total charge density on r-space grids: -0.0012657590
+ Total charge density g-space grids: -0.0012657590
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00021230 -17.1768353311 -1.08E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997664768 0.0002335232
+ Core density on regular grids: 7.9985012094 -0.0014987906
+ Total charge density on r-space grids: -0.0012652674
+ Total charge density g-space grids: -0.0012652674
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00037146 -17.1762174690 6.18E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997664683 0.0002335317
+ Core density on regular grids: 7.9985012094 -0.0014987906
+ Total charge density on r-space grids: -0.0012652590
+ Total charge density g-space grids: -0.0012652590
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00023195 -17.1764968978 -2.79E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997664617 0.0002335383
+ Core density on regular grids: 7.9985012094 -0.0014987906
+ Total charge density on r-space grids: -0.0012652523
+ Total charge density g-space grids: -0.0012652523
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00004180 -17.1755732981 9.24E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997664623 0.0002335377
+ Core density on regular grids: 7.9985012094 -0.0014987906
+ Total charge density on r-space grids: -0.0012652529
+ Total charge density g-space grids: -0.0012652529
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00000753 -17.1757603467 -1.87E-04
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9997664623 0.0002335377
+ Core density on regular grids: 7.9985012094 -0.0014987906
+ Total charge density on r-space grids: -0.0012652529
+ Total charge density g-space grids: -0.0012652529
+
+ Overlap energy of the core charge distribution: 0.00000024551421
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.91610773090583
+ Hartree energy: 17.89356606611739
+ Exchange-correlation energy: -4.15254384334646
+
+ Total energy: -17.17576034672386
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.658912 -0.658912
+ 2 H 2 0.675239 0.324761
+ 3 H 2 0.665849 0.334151
+ # 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 0.714 0.286
+ 3 H 2 1.000 0.731 0.269
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.175760346723862
+
+
+ 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
+
+ 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: -7.9997575028 0.0002424972
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026942777
+ Total charge density g-space grids: -0.0026942777
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.01451167 -17.1948992700 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997590131 0.0002409869
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026957880
+ Total charge density g-space grids: -0.0026957880
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00175936 -17.1914834027 3.42E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997602817 0.0002397183
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026970566
+ Total charge density g-space grids: -0.0026970566
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00098530 -17.1941759938 -2.69E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997602147 0.0002397853
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026969896
+ Total charge density g-space grids: -0.0026969896
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00069175 -17.1919990894 2.18E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997602187 0.0002397813
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026969936
+ Total charge density g-space grids: -0.0026969936
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00005976 -17.1951363857 -3.14E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997602171 0.0002397829
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026969920
+ Total charge density g-space grids: -0.0026969920
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00001082 -17.1949506862 1.86E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997602155 0.0002397845
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026969904
+ Total charge density g-space grids: -0.0026969904
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00000378 -17.1949460224 4.66E-06
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9997602155 0.0002397845
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026969904
+ Total charge density g-space grids: -0.0026969904
+
+ Overlap energy of the core charge distribution: 0.00000047011068
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.92935859283262
+ Hartree energy: 17.86374636308192
+ Exchange-correlation energy: -4.15516090250341
+
+ Total energy: -17.19494602239303
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.664305 -0.664305
+ 2 H 2 0.672833 0.327167
+ 3 H 2 0.662862 0.337138
+ # 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 0.709 0.291
+ 3 H 2 1.000 0.736 0.264
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.194946022393029
+
+
+ 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
+
+ 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: -7.9997828372 0.0002171628
+ Core density on regular grids: 7.9994785991 -0.0005214009
+ Total charge density on r-space grids: -0.0003042380
+ Total charge density g-space grids: -0.0003042380
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.05214518 -17.1404825131 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997860202 0.0002139798
+ Core density on regular grids: 7.9994785991 -0.0005214009
+ Total charge density on r-space grids: -0.0003074211
+ Total charge density g-space grids: -0.0003074211
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00196872 -17.1333331281 7.15E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997889055 0.0002110945
+ Core density on regular grids: 7.9994785991 -0.0005214009
+ Total charge density on r-space grids: -0.0003103064
+ Total charge density g-space grids: -0.0003103064
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00255385 -17.1379555527 -4.62E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997889506 0.0002110494
+ Core density on regular grids: 7.9994785991 -0.0005214009
+ Total charge density on r-space grids: -0.0003103515
+ Total charge density g-space grids: -0.0003103515
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00160456 -17.1353051599 2.65E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997890038 0.0002109962
+ Core density on regular grids: 7.9994785991 -0.0005214009
+ Total charge density on r-space grids: -0.0003104047
+ Total charge density g-space grids: -0.0003104047
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00021107 -17.1416739220 -6.37E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997890047 0.0002109953
+ Core density on regular grids: 7.9994785991 -0.0005214009
+ Total charge density on r-space grids: -0.0003104055
+ Total charge density g-space grids: -0.0003104055
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00004088 -17.1408018401 8.72E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997890080 0.0002109920
+ Core density on regular grids: 7.9994785991 -0.0005214009
+ Total charge density on r-space grids: -0.0003104088
+ Total charge density g-space grids: -0.0003104088
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00001509 -17.1408132077 -1.14E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997890093 0.0002109907
+ Core density on regular grids: 7.9994785991 -0.0005214009
+ Total charge density on r-space grids: -0.0003104102
+ Total charge density g-space grids: -0.0003104102
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00000700 -17.1408179364 -4.73E-06
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -7.9997890093 0.0002109907
+ Core density on regular grids: 7.9994785991 -0.0005214009
+ Total charge density on r-space grids: -0.0003104102
+ Total charge density g-space grids: -0.0003104102
+
+ Overlap energy of the core charge distribution: 0.00000181081649
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.96156146884401
+ Hartree energy: 17.89125944335856
+ Exchange-correlation energy: -4.16075011346540
+
+ Total energy: -17.14081793636118
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.658597 -0.658597
+ 2 H 2 0.674010 0.325990
+ 3 H 2 0.667393 0.332607
+ # 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 0.698 0.302
+ 3 H 2 1.000 0.748 0.252
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.140817936361184
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 5 ***
+ *******************************************************************************
+
+ 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
+
+ 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: -7.9998058766 0.0001941234
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0027426515
+ Total charge density g-space grids: -0.0027426515
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.27014534 -17.1819582381 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997810724 0.0002189276
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0027178473
+ Total charge density g-space grids: -0.0027178473
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.02275652 -17.2473904971 -6.54E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997598059 0.0002401941
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026965808
+ Total charge density g-space grids: -0.0026965808
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.01567065 -17.2106991082 3.67E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603526 0.0002396474
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026971275
+ Total charge density g-space grids: -0.0026971275
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.01131048 -17.2416391697 -3.09E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997601888 0.0002398112
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026969637
+ Total charge density g-space grids: -0.0026969637
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00105993 -17.1915256984 5.01E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997601941 0.0002398059
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026969690
+ Total charge density g-space grids: -0.0026969690
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00016475 -17.1950073096 -3.48E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997602070 0.0002397930
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026969819
+ Total charge density g-space grids: -0.0026969819
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00006050 -17.1949628743 4.44E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997602077 0.0002397923
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026969826
+ Total charge density g-space grids: -0.0026969826
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00002878 -17.1949529242 9.95E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997602131 0.0002397869
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026969880
+ Total charge density g-space grids: -0.0026969880
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00001405 -17.1949457027 7.22E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997602138 0.0002397862
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026969887
+ Total charge density g-space grids: -0.0026969887
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00001000 -17.1949486325 -2.93E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997602138 0.0002397862
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026969887
+ Total charge density g-space grids: -0.0026969887
+
+ 11 Pulay/Diag. 0.50E+00 0.1 0.00000434 -17.1949510256 -2.39E-06
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997602138 0.0002397862
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026969887
+ Total charge density g-space grids: -0.0026969887
+
+ Overlap energy of the core charge distribution: 0.00000047011068
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.92934753171747
+ Hartree energy: 17.86375244475593
+ Exchange-correlation energy: -4.15516092631354
+
+ Total energy: -17.19495102564429
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.664306 -0.664306
+ 2 H 2 0.672830 0.327170
+ 3 H 2 0.662864 0.337136
+ # 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 0.709 0.291
+ 3 H 2 1.000 0.736 0.264
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997602141 0.0002397859
+ Core density on regular grids: 7.9970632251 -0.0029367749
+ Total charge density on r-space grids: -0.0026969890
+ Total charge density g-space grids: -0.0026969890
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.194944320561614
+
+
+ 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
+
+ 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: -7.9997092787 0.0002907213
+ Core density on regular grids: 7.9976644419 -0.0023355581
+ Total charge density on r-space grids: -0.0020448368
+ Total charge density g-space grids: -0.0020448368
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.38031960 -17.1497032000 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997426149 0.0002573851
+ Core density on regular grids: 7.9976644419 -0.0023355581
+ Total charge density on r-space grids: -0.0020781730
+ Total charge density g-space grids: -0.0020781730
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.04349962 -17.0799291811 6.98E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997710300 0.0002289700
+ Core density on regular grids: 7.9976644419 -0.0023355581
+ Total charge density on r-space grids: -0.0021065881
+ Total charge density g-space grids: -0.0021065881
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.02775972 -17.1615355442 -8.16E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997695346 0.0002304654
+ Core density on regular grids: 7.9976644419 -0.0023355581
+ Total charge density on r-space grids: -0.0021050927
+ Total charge density g-space grids: -0.0021050927
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.01715276 -17.1066097439 5.49E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997697593 0.0002302407
+ Core density on regular grids: 7.9976644419 -0.0023355581
+ Total charge density on r-space grids: -0.0021053174
+ Total charge density g-space grids: -0.0021053174
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00145275 -17.1834690469 -7.69E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997697326 0.0002302674
+ Core density on regular grids: 7.9976644419 -0.0023355581
+ Total charge density on r-space grids: -0.0021052907
+ Total charge density g-space grids: -0.0021052907
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00027922 -17.1789811471 4.49E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997697160 0.0002302840
+ Core density on regular grids: 7.9976644419 -0.0023355581
+ Total charge density on r-space grids: -0.0021052741
+ Total charge density g-space grids: -0.0021052741
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00010177 -17.1787566639 2.24E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997697089 0.0002302911
+ Core density on regular grids: 7.9976644419 -0.0023355581
+ Total charge density on r-space grids: -0.0021052670
+ Total charge density g-space grids: -0.0021052670
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00004727 -17.1787225576 3.41E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997696989 0.0002303011
+ Core density on regular grids: 7.9976644419 -0.0023355581
+ Total charge density on r-space grids: -0.0021052570
+ Total charge density g-space grids: -0.0021052570
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00002231 -17.1787153564 7.20E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997696984 0.0002303016
+ Core density on regular grids: 7.9976644419 -0.0023355581
+ Total charge density on r-space grids: -0.0021052565
+ Total charge density g-space grids: -0.0021052565
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00001071 -17.1787199898 -4.63E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997696974 0.0002303026
+ Core density on regular grids: 7.9976644419 -0.0023355581
+ Total charge density on r-space grids: -0.0021052555
+ Total charge density g-space grids: -0.0021052555
+
+ 11 Pulay/Diag. 0.50E+00 0.1 0.00000873 -17.1787240210 -4.03E-06
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997696974 0.0002303026
+ Core density on regular grids: 7.9976644419 -0.0023355581
+ Total charge density on r-space grids: -0.0021052555
+ Total charge density g-space grids: -0.0021052555
+
+ Overlap energy of the core charge distribution: 0.00000094272124
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.94510673084428
+ Hartree energy: 17.86710359245105
+ Exchange-correlation energy: -4.15804474107789
+
+ Total energy: -17.17872402097615
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.663613 -0.663613
+ 2 H 2 0.672511 0.327489
+ 3 H 2 0.663875 0.336125
+ # 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 0.703 0.297
+ 3 H 2 1.000 0.742 0.258
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997696972 0.0002303028
+ Core density on regular grids: 7.9976644419 -0.0023355581
+ Total charge density on r-space grids: -0.0021052553
+ Total charge density g-space grids: -0.0021052553
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.178719065275459
+
+
+ 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
+
+ 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: -7.9998300609 0.0001699391
+ Core density on regular grids: 7.9969992091 -0.0030007909
+ Total charge density on r-space grids: -0.0028308518
+ Total charge density g-space grids: -0.0028308518
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.35791076 -17.1717261718 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997919819 0.0002080181
+ Core density on regular grids: 7.9969992091 -0.0030007909
+ Total charge density on r-space grids: -0.0027927728
+ Total charge density g-space grids: -0.0027927728
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.02948866 -17.2495276482 -7.78E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997598650 0.0002401350
+ Core density on regular grids: 7.9969992091 -0.0030007909
+ Total charge density on r-space grids: -0.0027606560
+ Total charge density g-space grids: -0.0027606560
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.01868468 -17.2169669128 3.26E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997605290 0.0002394710
+ Core density on regular grids: 7.9969992091 -0.0030007909
+ Total charge density on r-space grids: -0.0027613200
+ Total charge density g-space grids: -0.0027613200
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.01476678 -17.2530968553 -3.61E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603660 0.0002396340
+ Core density on regular grids: 7.9969992091 -0.0030007909
+ Total charge density on r-space grids: -0.0027611569
+ Total charge density g-space grids: -0.0027611569
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00160378 -17.1894523886 6.36E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603680 0.0002396320
+ Core density on regular grids: 7.9969992091 -0.0030007909
+ Total charge density on r-space grids: -0.0027611589
+ Total charge density g-space grids: -0.0027611589
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00023921 -17.1953903985 -5.94E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603906 0.0002396094
+ Core density on regular grids: 7.9969992091 -0.0030007909
+ Total charge density on r-space grids: -0.0027611816
+ Total charge density g-space grids: -0.0027611816
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00008639 -17.1952686220 1.22E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603919 0.0002396081
+ Core density on regular grids: 7.9969992091 -0.0030007909
+ Total charge density on r-space grids: -0.0027611829
+ Total charge density g-space grids: -0.0027611829
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00003538 -17.1952512861 1.73E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603994 0.0002396006
+ Core density on regular grids: 7.9969992091 -0.0030007909
+ Total charge density on r-space grids: -0.0027611903
+ Total charge density g-space grids: -0.0027611903
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00001719 -17.1952439898 7.30E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997604008 0.0002395992
+ Core density on regular grids: 7.9969992091 -0.0030007909
+ Total charge density on r-space grids: -0.0027611917
+ Total charge density g-space grids: -0.0027611917
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00001255 -17.1952489474 -4.96E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997604008 0.0002395992
+ Core density on regular grids: 7.9969992091 -0.0030007909
+ Total charge density on r-space grids: -0.0027611917
+ Total charge density g-space grids: -0.0027611917
+
+ 11 Pulay/Diag. 0.50E+00 0.1 0.00000570 -17.1952546865 -5.74E-06
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997604008 0.0002395992
+ Core density on regular grids: 7.9969992091 -0.0030007909
+ Total charge density on r-space grids: -0.0027611917
+ Total charge density g-space grids: -0.0027611917
+
+ Overlap energy of the core charge distribution: 0.00000051576886
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.93130470741034
+ Hartree energy: 17.86186076844038
+ Exchange-correlation energy: -4.15553013215554
+
+ Total energy: -17.19525468645080
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.664639 -0.664639
+ 2 H 2 0.672625 0.327375
+ 3 H 2 0.662736 0.337264
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.737 0.263
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997604011 0.0002395989
+ Core density on regular grids: 7.9969992091 -0.0030007909
+ Total charge density on r-space grids: -0.0027611920
+ Total charge density g-space grids: -0.0027611920
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.195244162153081
+
+
+ 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
+
+ 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: -7.9997251577 0.0002748423
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027191223
+ Total charge density g-space grids: -0.0027191223
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.21541867 -17.1854681688 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997447606 0.0002552394
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027387252
+ Total charge density g-space grids: -0.0027387252
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.02770202 -17.1342741088 5.12E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997613276 0.0002386724
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027552922
+ Total charge density g-space grids: -0.0027552922
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.01542607 -17.1876754742 -5.34E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603132 0.0002396868
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027542778
+ Total charge density g-space grids: -0.0027542778
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00947903 -17.1542110188 3.35E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997604062 0.0002395938
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543708
+ Total charge density g-space grids: -0.0027543708
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00082101 -17.1978301480 -4.36E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603857 0.0002396143
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543503
+ Total charge density g-space grids: -0.0027543503
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00015407 -17.1954182513 2.41E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603669 0.0002396331
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543315
+ Total charge density g-space grids: -0.0027543315
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00005606 -17.1952816459 1.37E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603604 0.0002396396
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543249
+ Total charge density g-space grids: -0.0027543249
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00002502 -17.1952551262 2.65E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603542 0.0002396458
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543188
+ Total charge density g-space grids: -0.0027543188
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00001012 -17.1952485397 6.59E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603531 0.0002396469
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543177
+ Total charge density g-space grids: -0.0027543177
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00000657 -17.1952494287 -8.89E-07
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997603531 0.0002396469
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543177
+ Total charge density g-space grids: -0.0027543177
+
+ Overlap energy of the core charge distribution: 0.00000050856677
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.93102448394046
+ Hartree energy: 17.86209093414470
+ Exchange-correlation energy: -4.15547480943231
+
+ Total energy: -17.19524942869521
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.664595 -0.664595
+ 2 H 2 0.672658 0.327342
+ 3 H 2 0.662747 0.337253
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.737 0.263
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603525 0.0002396475
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543170
+ Total charge density g-space grids: -0.0027543170
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.195247837994192
+
+
+ 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
+
+ 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: -7.9997783609 0.0002216391
+ Core density on regular grids: 7.9970138258 -0.0029861742
+ Total charge density on r-space grids: -0.0027645351
+ Total charge density g-space grids: -0.0027645351
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.09652072 -17.1933756649 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997684042 0.0002315958
+ Core density on regular grids: 7.9970138258 -0.0029861742
+ Total charge density on r-space grids: -0.0027545784
+ Total charge density g-space grids: -0.0027545784
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.01007213 -17.2150946365 -2.17E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997600002 0.0002399998
+ Core density on regular grids: 7.9970138258 -0.0029861742
+ Total charge density on r-space grids: -0.0027461744
+ Total charge density g-space grids: -0.0027461744
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00610741 -17.2008500099 1.42E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603317 0.0002396683
+ Core density on regular grids: 7.9970138258 -0.0029861742
+ Total charge density on r-space grids: -0.0027465059
+ Total charge density g-space grids: -0.0027465059
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00439970 -17.2135536506 -1.27E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997602916 0.0002397084
+ Core density on regular grids: 7.9970138258 -0.0029861742
+ Total charge density on r-space grids: -0.0027464658
+ Total charge density g-space grids: -0.0027464658
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00040094 -17.1939152363 1.96E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997602969 0.0002397031
+ Core density on regular grids: 7.9970138258 -0.0029861742
+ Total charge density on r-space grids: -0.0027464710
+ Total charge density g-space grids: -0.0027464710
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00007245 -17.1952282424 -1.31E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603046 0.0002396954
+ Core density on regular grids: 7.9970138258 -0.0029861742
+ Total charge density on r-space grids: -0.0027464788
+ Total charge density g-space grids: -0.0027464788
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00002494 -17.1952340618 -5.82E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603065 0.0002396935
+ Core density on regular grids: 7.9970138258 -0.0029861742
+ Total charge density on r-space grids: -0.0027464806
+ Total charge density g-space grids: -0.0027464806
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00001059 -17.1952338521 2.10E-07
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603091 0.0002396909
+ Core density on regular grids: 7.9970138258 -0.0029861742
+ Total charge density on r-space grids: -0.0027464832
+ Total charge density g-space grids: -0.0027464832
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00000468 -17.1952340215 -1.69E-07
+
+ *** SCF run converged in 9 steps ***
+
+
+ Electronic density on regular grids: -7.9997603091 0.0002396909
+ Core density on regular grids: 7.9970138258 -0.0029861742
+ Total charge density on r-space grids: -0.0027464832
+ Total charge density g-space grids: -0.0027464832
+
+ Overlap energy of the core charge distribution: 0.00000050153275
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.93072401303635
+ Hartree energy: 17.86235105102007
+ Exchange-correlation energy: -4.15541904119192
+
+ Total energy: -17.19523402151759
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.664550 -0.664550
+ 2 H 2 0.672683 0.327317
+ 3 H 2 0.662767 0.337233
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.736 0.264
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603090 0.0002396910
+ Core density on regular grids: 7.9970138258 -0.0029861742
+ Total charge density on r-space grids: -0.0027464832
+ Total charge density g-space grids: -0.0027464832
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.195233986928066
+
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
+ *******************************************************************************
+
+ -------- Informations at step = 2 ------------
+ Optimization Method = CG
+ Total Energy = -17.1952478380
+ Real energy change = -0.0404505259
+ Decrease in energy = YES
+ Used time = 13.347
+
+ Convergence check :
+ Max. step size = 0.1370899730
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0724002773
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0649094142
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0342801117
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ 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
+
+ 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: -7.9997553852 0.0002446148
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027493498
+ Total charge density g-space grids: -0.0027493498
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.02735358 -17.1950938374 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997581376 0.0002418624
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027521022
+ Total charge density g-space grids: -0.0027521022
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00311458 -17.1889276010 6.17E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997604592 0.0002395408
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027544238
+ Total charge density g-space grids: -0.0027544238
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00182365 -17.1938139071 -4.89E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603471 0.0002396529
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543116
+ Total charge density g-space grids: -0.0027543116
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00125917 -17.1899219564 3.89E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603578 0.0002396422
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543223
+ Total charge density g-space grids: -0.0027543223
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00011053 -17.1956055591 -5.68E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603556 0.0002396444
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543202
+ Total charge density g-space grids: -0.0027543202
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00001768 -17.1952584806 3.47E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603534 0.0002396466
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543180
+ Total charge density g-space grids: -0.0027543180
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00000627 -17.1952505052 7.98E-06
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9997603534 0.0002396466
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543180
+ Total charge density g-space grids: -0.0027543180
+
+ Overlap energy of the core charge distribution: 0.00000050856677
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.93102015485479
+ Hartree energy: 17.86209307767876
+ Exchange-correlation energy: -4.15547370036959
+
+ Total energy: -17.19525050518411
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.664596 -0.664596
+ 2 H 2 0.672657 0.327343
+ 3 H 2 0.662746 0.337254
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.737 0.263
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603532 0.0002396468
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543178
+ Total charge density g-space grids: -0.0027543178
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.195247837985903
+
+
+ --------------------------
+ OPTIMIZATION STEP: 3
+ --------------------------
+
+ 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
+
+ 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: -7.9997615324 0.0002384676
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027554970
+ Total charge density g-space grids: -0.0027554970
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00607976 -17.1952401758 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997608755 0.0002391245
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027548401
+ Total charge density g-space grids: -0.0027548401
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00068502 -17.1965510608 -1.31E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603244 0.0002396756
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027542890
+ Total charge density g-space grids: -0.0027542890
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00037806 -17.1955814971 9.70E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603520 0.0002396480
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543166
+ Total charge density g-space grids: -0.0027543166
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00028293 -17.1964407679 -8.59E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603502 0.0002396498
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543147
+ Total charge density g-space grids: -0.0027543147
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00002484 -17.1951678704 1.27E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997603506 0.0002396494
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543152
+ Total charge density g-space grids: -0.0027543152
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00000521 -17.1952464143 -7.85E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9997603506 0.0002396494
+ Core density on regular grids: 7.9970060354 -0.0029939646
+ Total charge density on r-space grids: -0.0027543152
+ Total charge density g-space grids: -0.0027543152
+
+ Overlap energy of the core charge distribution: 0.00000050856677
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.93102153184662
+ Hartree energy: 17.86209618540995
+ Exchange-correlation energy: -4.15547409423931
+
+ Total energy: -17.19524641433081
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.664595 -0.664595
+ 2 H 2 0.672656 0.327344
+ 3 H 2 0.662749 0.337251
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.737 0.263
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.195246414330811
+
+
+ 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
+
+ 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: -7.9997847882 0.0002152118
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025373075
+ Total charge density g-space grids: -0.0025373075
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.09657128 -17.1963316105 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997661105 0.0002338895
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025186297
+ Total charge density g-space grids: -0.0025186297
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.04572297 -17.3493876289 -1.53E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997498878 0.0002501122
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025024070
+ Total charge density g-space grids: -0.0025024070
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.01389595 -17.1569578617 1.92E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997502664 0.0002497336
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025027857
+ Total charge density g-space grids: -0.0025027857
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00239890 -17.2023843030 -4.54E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997501460 0.0002498540
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025026653
+ Total charge density g-space grids: -0.0025026653
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00041471 -17.1964961024 5.89E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997501782 0.0002498218
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025026974
+ Total charge density g-space grids: -0.0025026974
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00018484 -17.1976990222 -1.20E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997501934 0.0002498066
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025027126
+ Total charge density g-space grids: -0.0025027126
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00005530 -17.1980954029 -3.96E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997501968 0.0002498032
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025027160
+ Total charge density g-space grids: -0.0025027160
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00001762 -17.1981657452 -7.03E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997502065 0.0002497935
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025027257
+ Total charge density g-space grids: -0.0025027257
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00002370 -17.1981492033 1.65E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997502081 0.0002497919
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025027274
+ Total charge density g-space grids: -0.0025027274
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00000713 -17.1981673316 -1.81E-05
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997502081 0.0002497919
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025027274
+ Total charge density g-space grids: -0.0025027274
+
+ Overlap energy of the core charge distribution: 0.00000004830468
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.77870363729992
+ Hartree energy: 17.97040825311935
+ Exchange-correlation energy: -4.11438872445899
+
+ Total energy: -17.19816733164987
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670576 -0.670576
+ 2 H 2 0.667888 0.332112
+ 3 H 2 0.661537 0.338463
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.570 -0.570
+ 2 H 2 1.000 0.709 0.291
+ 3 H 2 1.000 0.721 0.279
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.198167331649874
+
+
+ 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
+
+ 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: -7.9997276937 0.0002723063
+ Core density on regular grids: 7.9975367331 -0.0024632669
+ Total charge density on r-space grids: -0.0021909606
+ Total charge density g-space grids: -0.0021909606
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.06465120 -17.1820129074 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997401589 0.0002598411
+ Core density on regular grids: 7.9975367331 -0.0024632669
+ Total charge density on r-space grids: -0.0022034258
+ Total charge density g-space grids: -0.0022034258
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.04528363 -17.0488673983 1.33E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997479739 0.0002520261
+ Core density on regular grids: 7.9975367331 -0.0024632669
+ Total charge density on r-space grids: -0.0022112408
+ Total charge density g-space grids: -0.0022112408
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.01417142 -17.2368303243 -1.88E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997472967 0.0002527033
+ Core density on regular grids: 7.9975367331 -0.0024632669
+ Total charge density on r-space grids: -0.0022105636
+ Total charge density g-space grids: -0.0022105636
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00083824 -17.1825835646 5.42E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997473984 0.0002526016
+ Core density on regular grids: 7.9975367331 -0.0024632669
+ Total charge density on r-space grids: -0.0022106653
+ Total charge density g-space grids: -0.0022106653
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00022610 -17.1836995322 -1.12E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997473552 0.0002526448
+ Core density on regular grids: 7.9975367331 -0.0024632669
+ Total charge density on r-space grids: -0.0022106222
+ Total charge density g-space grids: -0.0022106222
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00012271 -17.1829893984 7.10E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997473383 0.0002526617
+ Core density on regular grids: 7.9975367331 -0.0024632669
+ Total charge density on r-space grids: -0.0022106052
+ Total charge density g-space grids: -0.0022106052
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00004626 -17.1827665887 2.23E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997473340 0.0002526660
+ Core density on regular grids: 7.9975367331 -0.0024632669
+ Total charge density on r-space grids: -0.0022106009
+ Total charge density g-space grids: -0.0022106009
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00001826 -17.1827074601 5.91E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997473274 0.0002526726
+ Core density on regular grids: 7.9975367331 -0.0024632669
+ Total charge density on r-space grids: -0.0022105943
+ Total charge density g-space grids: -0.0022105943
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00001025 -17.1827178652 -1.04E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997473270 0.0002526730
+ Core density on regular grids: 7.9975367331 -0.0024632669
+ Total charge density on r-space grids: -0.0022105939
+ Total charge density g-space grids: -0.0022105939
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00000386 -17.1827112147 6.65E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997473270 0.0002526730
+ Core density on regular grids: 7.9975367331 -0.0024632669
+ Total charge density on r-space grids: -0.0022105939
+ Total charge density g-space grids: -0.0022105939
+
+ Overlap energy of the core charge distribution: 0.00000000225441
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.57755570559287
+ Hartree energy: 18.12778421142943
+ Exchange-correlation energy: -4.05516058810890
+
+ Total energy: -17.18271121474703
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.667463 -0.667463
+ 2 H 2 0.666826 0.333174
+ 3 H 2 0.665711 0.334289
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.589 -0.589
+ 2 H 2 1.000 0.710 0.290
+ 3 H 2 1.000 0.701 0.299
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.182711214747027
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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: -7.9996604681 0.0003395319
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0024129873
+ Total charge density g-space grids: -0.0024129873
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.33226188 -17.1811589769 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997084730 0.0002915270
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0024609922
+ Total charge density g-space grids: -0.0024609922
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.11398069 -16.8168959678 3.64E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997504352 0.0002495648
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025029545
+ Total charge density g-space grids: -0.0025029545
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.04911342 -17.2846852197 -4.68E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997501560 0.0002498440
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025026752
+ Total charge density g-space grids: -0.0025026752
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.01152203 -17.1748586240 1.10E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997504323 0.0002495677
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025029516
+ Total charge density g-space grids: -0.0025029516
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00162160 -17.2047493935 -2.99E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997503131 0.0002496869
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025028324
+ Total charge density g-space grids: -0.0025028324
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00055179 -17.1999980717 4.75E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997502696 0.0002497304
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025027888
+ Total charge density g-space grids: -0.0025027888
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00015794 -17.1984442899 1.55E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997502539 0.0002497461
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025027731
+ Total charge density g-space grids: -0.0025027731
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00006329 -17.1981882310 2.56E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997502210 0.0002497790
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025027403
+ Total charge density g-space grids: -0.0025027403
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00007901 -17.1981795868 8.64E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997502163 0.0002497837
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025027356
+ Total charge density g-space grids: -0.0025027356
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00002367 -17.1981091498 7.04E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997502129 0.0002497871
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025027321
+ Total charge density g-space grids: -0.0025027321
+
+ 11 Pulay/Diag. 0.50E+00 0.1 0.00000944 -17.1981654716 -5.63E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997502129 0.0002497871
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025027321
+ Total charge density g-space grids: -0.0025027321
+
+ Overlap energy of the core charge distribution: 0.00000004830468
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.77871372674075
+ Hartree energy: 17.97039764938627
+ Exchange-correlation energy: -4.11438635012415
+
+ Total energy: -17.19816547160728
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670587 -0.670587
+ 2 H 2 0.667884 0.332116
+ 3 H 2 0.661529 0.338471
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.570 -0.570
+ 2 H 2 1.000 0.709 0.291
+ 3 H 2 1.000 0.721 0.279
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997502119 0.0002497881
+ Core density on regular grids: 7.9972474808 -0.0027525192
+ Total charge density on r-space grids: -0.0025027312
+ Total charge density g-space grids: -0.0025027312
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.198152874172472
+
+
+ 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
+
+ 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: -7.9998849330 0.0001150670
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0035213339
+ Total charge density g-space grids: -0.0035213339
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.53937728 -17.1819413737 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998149107 0.0001850893
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0034513116
+ Total charge density g-space grids: -0.0034513116
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.11290040 -17.6168939839 -4.35E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496862 0.0002503138
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860871
+ Total charge density g-space grids: -0.0033860871
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.05770066 -17.1417818045 4.75E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997499787 0.0002500213
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033863796
+ Total charge density g-space grids: -0.0033863796
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.01696391 -17.2605829387 -1.19E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997495184 0.0002504816
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033859193
+ Total charge density g-space grids: -0.0033859193
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00176099 -17.2040308938 5.66E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496136 0.0002503864
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860145
+ Total charge density g-space grids: -0.0033860145
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00052225 -17.2090696624 -5.04E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496398 0.0002503602
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860407
+ Total charge density g-space grids: -0.0033860407
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00016504 -17.2103348254 -1.27E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496463 0.0002503537
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860472
+ Total charge density g-space grids: -0.0033860472
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00005838 -17.2106358051 -3.01E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496694 0.0002503306
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860703
+ Total charge density g-space grids: -0.0033860703
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00007628 -17.2106038128 3.20E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496764 0.0002503236
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860773
+ Total charge density g-space grids: -0.0033860773
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00002358 -17.2106331295 -2.93E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496788 0.0002503212
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860797
+ Total charge density g-space grids: -0.0033860797
+
+ 11 Pulay/Diag. 0.50E+00 0.1 0.00000894 -17.2105820074 5.11E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997496788 0.0002503212
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860797
+ Total charge density g-space grids: -0.0033860797
+
+ Overlap energy of the core charge distribution: 0.00000015700778
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85158781291799
+ Hartree energy: 17.90504417646799
+ Exchange-correlation energy: -4.13432360787856
+
+ Total energy: -17.21058200739964
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670429 -0.670429
+ 2 H 2 0.669600 0.330400
+ 3 H 2 0.659971 0.340029
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.728 0.272
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496791 0.0002503209
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860800
+ Total charge density g-space grids: -0.0033860800
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.210581120197613
+
+
+ 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
+
+ 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: -7.9996958643 0.0003041357
+ Core density on regular grids: 7.9963657173 -0.0036342827
+ Total charge density on r-space grids: -0.0033301469
+ Total charge density g-space grids: -0.0033301469
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.21963746 -17.2045424347 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997238956 0.0002761044
+ Core density on regular grids: 7.9963657173 -0.0036342827
+ Total charge density on r-space grids: -0.0033581782
+ Total charge density g-space grids: -0.0033581782
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.05854436 -17.0063063177 1.98E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997494857 0.0002505143
+ Core density on regular grids: 7.9963657173 -0.0036342827
+ Total charge density on r-space grids: -0.0033837683
+ Total charge density g-space grids: -0.0033837683
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.02923079 -17.2468223478 -2.41E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997495002 0.0002504998
+ Core density on regular grids: 7.9963657173 -0.0036342827
+ Total charge density on r-space grids: -0.0033837828
+ Total charge density g-space grids: -0.0033837828
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00772921 -17.1908892557 5.59E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497319 0.0002502681
+ Core density on regular grids: 7.9963657173 -0.0036342827
+ Total charge density on r-space grids: -0.0033840146
+ Total charge density g-space grids: -0.0033840146
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00090448 -17.2142643007 -2.34E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496782 0.0002503218
+ Core density on regular grids: 7.9963657173 -0.0036342827
+ Total charge density on r-space grids: -0.0033839608
+ Total charge density g-space grids: -0.0033839608
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00029387 -17.2115338180 2.73E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496631 0.0002503369
+ Core density on regular grids: 7.9963657173 -0.0036342827
+ Total charge density on r-space grids: -0.0033839457
+ Total charge density g-space grids: -0.0033839457
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00008903 -17.2107353206 7.98E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496564 0.0002503436
+ Core density on regular grids: 7.9963657173 -0.0036342827
+ Total charge density on r-space grids: -0.0033839391
+ Total charge density g-space grids: -0.0033839391
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00003513 -17.2105887267 1.47E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496413 0.0002503587
+ Core density on regular grids: 7.9963657173 -0.0036342827
+ Total charge density on r-space grids: -0.0033839239
+ Total charge density g-space grids: -0.0033839239
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00004360 -17.2105824181 6.31E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496384 0.0002503616
+ Core density on regular grids: 7.9963657173 -0.0036342827
+ Total charge density on r-space grids: -0.0033839210
+ Total charge density g-space grids: -0.0033839210
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00001287 -17.2105554279 2.70E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496368 0.0002503632
+ Core density on regular grids: 7.9963657173 -0.0036342827
+ Total charge density on r-space grids: -0.0033839195
+ Total charge density g-space grids: -0.0033839195
+
+ 11 Pulay/Diag. 0.50E+00 0.1 0.00000518 -17.2105832490 -2.78E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997496368 0.0002503632
+ Core density on regular grids: 7.9963657173 -0.0036342827
+ Total charge density on r-space grids: -0.0033839195
+ Total charge density g-space grids: -0.0033839195
+
+ Overlap energy of the core charge distribution: 0.00000015516099
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85082309451669
+ Hartree energy: 17.90559758247367
+ Exchange-correlation energy: -4.13411353522397
+
+ Total energy: -17.21058324898745
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670468 -0.670468
+ 2 H 2 0.669570 0.330430
+ 3 H 2 0.659962 0.340038
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.728 0.272
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496364 0.0002503636
+ Core density on regular grids: 7.9963657173 -0.0036342827
+ Total charge density on r-space grids: -0.0033839191
+ Total charge density g-space grids: -0.0033839191
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.210579662138102
+
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ -------- Informations at step = 3 ------------
+ Optimization Method = SD
+ Total Energy = -17.2105811202
+ Real energy change = -0.0153332822
+ Decrease in energy = YES
+ Used time = 9.434
+
+ Convergence check :
+ Max. step size = 0.0696973733
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0289601109
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2631735708
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1093518370
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ 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
+
+ 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: -7.9997515121 0.0002484879
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033879130
+ Total charge density g-space grids: -0.0033879130
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.04084563 -17.2105232025 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997508058 0.0002491942
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033872067
+ Total charge density g-space grids: -0.0033872067
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00442200 -17.2102281008 2.95E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497614 0.0002502386
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033861623
+ Total charge density g-space grids: -0.0033861623
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00159529 -17.2093133331 9.15E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497166 0.0002502834
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033861175
+ Total charge density g-space grids: -0.0033861175
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00117101 -17.2055033858 3.81E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496778 0.0002503222
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860787
+ Total charge density g-space grids: -0.0033860787
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00007029 -17.2106406416 -5.14E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496817 0.0002503183
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860826
+ Total charge density g-space grids: -0.0033860826
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00001803 -17.2105040546 1.37E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496808 0.0002503192
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860817
+ Total charge density g-space grids: -0.0033860817
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00000715 -17.2105632541 -5.92E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9997496808 0.0002503192
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860817
+ Total charge density g-space grids: -0.0033860817
+
+ Overlap energy of the core charge distribution: 0.00000015700778
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85159962652973
+ Hartree energy: 17.90505009068945
+ Exchange-correlation energy: -4.13432258241894
+
+ Total energy: -17.21056325410681
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670432 -0.670432
+ 2 H 2 0.669600 0.330400
+ 3 H 2 0.659968 0.340032
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.728 0.272
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496807 0.0002503193
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860816
+ Total charge density g-space grids: -0.0033860816
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.210581120201208
+
+
+ --------------------------
+ OPTIMIZATION STEP: 4
+ --------------------------
+
+ 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
+
+ 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: -7.9997556555 0.0002443445
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033920564
+ Total charge density g-space grids: -0.0033920564
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.01382559 -17.2105363286 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997524271 0.0002475729
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033888280
+ Total charge density g-space grids: -0.0033888280
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00737335 -17.2351671011 -2.46E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997495685 0.0002504315
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033859694
+ Total charge density g-space grids: -0.0033859694
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00210933 -17.2043136350 3.09E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496907 0.0002503093
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860916
+ Total charge density g-space grids: -0.0033860916
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00029190 -17.2111730416 -6.86E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496717 0.0002503283
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860726
+ Total charge density g-space grids: -0.0033860726
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00005582 -17.2103470661 8.26E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496760 0.0002503240
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860769
+ Total charge density g-space grids: -0.0033860769
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00002947 -17.2105172592 -1.70E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496783 0.0002503217
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860792
+ Total charge density g-space grids: -0.0033860792
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00000882 -17.2105739645 -5.67E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9997496783 0.0002503217
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860792
+ Total charge density g-space grids: -0.0033860792
+
+ Overlap energy of the core charge distribution: 0.00000015700778
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85159315009682
+ Hartree energy: 17.90504633781471
+ Exchange-correlation energy: -4.13432306349701
+
+ Total energy: -17.21057396449253
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670430 -0.670430
+ 2 H 2 0.669599 0.330401
+ 3 H 2 0.659971 0.340029
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.728 0.272
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.210573964492525
+
+
+ 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
+
+ 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: -7.9997498602 0.0002501398
+ Core density on regular grids: 7.9965341710 -0.0034658290
+ Total charge density on r-space grids: -0.0032156892
+ Total charge density g-space grids: -0.0032156892
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.04246512 -17.2054033362 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997569525 0.0002430475
+ Core density on regular grids: 7.9965341710 -0.0034658290
+ Total charge density on r-space grids: -0.0032227815
+ Total charge density g-space grids: -0.0032227815
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00815790 -17.1788628597 2.65E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997633352 0.0002366648
+ Core density on regular grids: 7.9965341710 -0.0034658290
+ Total charge density on r-space grids: -0.0032291642
+ Total charge density g-space grids: -0.0032291642
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00308689 -17.2101246829 -3.13E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997629277 0.0002370723
+ Core density on regular grids: 7.9965341710 -0.0034658290
+ Total charge density on r-space grids: -0.0032287567
+ Total charge density g-space grids: -0.0032287567
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00113348 -17.2016724740 8.45E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997629593 0.0002370407
+ Core density on regular grids: 7.9965341710 -0.0034658290
+ Total charge density on r-space grids: -0.0032287883
+ Total charge density g-space grids: -0.0032287883
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00011704 -17.2059877040 -4.32E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997629533 0.0002370467
+ Core density on regular grids: 7.9965341710 -0.0034658290
+ Total charge density on r-space grids: -0.0032287823
+ Total charge density g-space grids: -0.0032287823
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00004690 -17.2057018169 2.86E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997629491 0.0002370509
+ Core density on regular grids: 7.9965341710 -0.0034658290
+ Total charge density on r-space grids: -0.0032287782
+ Total charge density g-space grids: -0.0032287782
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00001362 -17.2056287605 7.31E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997629484 0.0002370516
+ Core density on regular grids: 7.9965341710 -0.0034658290
+ Total charge density on r-space grids: -0.0032287774
+ Total charge density g-space grids: -0.0032287774
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00000608 -17.2056176575 1.11E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -7.9997629484 0.0002370516
+ Core density on regular grids: 7.9965341710 -0.0034658290
+ Total charge density on r-space grids: -0.0032287774
+ Total charge density g-space grids: -0.0032287774
+
+ Overlap energy of the core charge distribution: 0.00000026447906
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.87434176993232
+ Hartree energy: 17.89290809670403
+ Exchange-correlation energy: -4.13997724274137
+
+ Total energy: -17.20561765754079
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669625 -0.669625
+ 2 H 2 0.671111 0.328889
+ 3 H 2 0.659264 0.340736
+ # 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 0.707 0.293
+ 3 H 2 1.000 0.732 0.268
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.205617657540792
+
+
+ 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
+
+ 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: -7.9997920705 0.0002079295
+ Core density on regular grids: 7.9979500912 -0.0020499088
+ Total charge density on r-space grids: -0.0018419793
+ Total charge density g-space grids: -0.0018419793
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.21124705 -17.1828496796 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997647953 0.0002352047
+ Core density on regular grids: 7.9979500912 -0.0020499088
+ Total charge density on r-space grids: -0.0018147041
+ Total charge density g-space grids: -0.0018147041
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.03584388 -17.2981218145 -1.15E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997406759 0.0002593241
+ Core density on regular grids: 7.9979500912 -0.0020499088
+ Total charge density on r-space grids: -0.0017905848
+ Total charge density g-space grids: -0.0017905848
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.01314284 -17.1638921217 1.34E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997424283 0.0002575717
+ Core density on regular grids: 7.9979500912 -0.0020499088
+ Total charge density on r-space grids: -0.0017923372
+ Total charge density g-space grids: -0.0017923372
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00504418 -17.2030262392 -3.91E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997423584 0.0002576416
+ Core density on regular grids: 7.9979500912 -0.0020499088
+ Total charge density on r-space grids: -0.0017922673
+ Total charge density g-space grids: -0.0017922673
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00052542 -17.1856586037 1.74E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997423895 0.0002576105
+ Core density on regular grids: 7.9979500912 -0.0020499088
+ Total charge density on r-space grids: -0.0017922983
+ Total charge density g-space grids: -0.0017922983
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00014762 -17.1868821039 -1.22E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997424136 0.0002575864
+ Core density on regular grids: 7.9979500912 -0.0020499088
+ Total charge density on r-space grids: -0.0017923224
+ Total charge density g-space grids: -0.0017923224
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00003801 -17.1871561703 -2.74E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997424201 0.0002575799
+ Core density on regular grids: 7.9979500912 -0.0020499088
+ Total charge density on r-space grids: -0.0017923290
+ Total charge density g-space grids: -0.0017923290
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00001941 -17.1871988396 -4.27E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997424298 0.0002575702
+ Core density on regular grids: 7.9979500912 -0.0020499088
+ Total charge density on r-space grids: -0.0017923386
+ Total charge density g-space grids: -0.0017923386
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00001487 -17.1872087715 -9.93E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997424309 0.0002575691
+ Core density on regular grids: 7.9979500912 -0.0020499088
+ Total charge density on r-space grids: -0.0017923397
+ Total charge density g-space grids: -0.0017923397
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00000647 -17.1872142663 -5.49E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997424309 0.0002575691
+ Core density on regular grids: 7.9979500912 -0.0020499088
+ Total charge density on r-space grids: -0.0017923397
+ Total charge density g-space grids: -0.0017923397
+
+ Overlap energy of the core charge distribution: 0.00000007015878
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81597458683075
+ Hartree energy: 17.95487141847113
+ Exchange-correlation energy: -4.12516979588840
+
+ Total energy: -17.18721426634259
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.666768 -0.666768
+ 2 H 2 0.670271 0.329729
+ 3 H 2 0.662961 0.337039
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.566 -0.566
+ 2 H 2 1.000 0.711 0.289
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.187214266342586
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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: -7.9996619590 0.0003380410
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0032983599
+ Total charge density g-space grids: -0.0032983599
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.38025986 -17.1967630990 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997104409 0.0002895591
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033468418
+ Total charge density g-space grids: -0.0033468418
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.06450385 -17.0167853353 1.80E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997530707 0.0002469293
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033894716
+ Total charge density g-space grids: -0.0033894716
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.02371962 -17.2488439358 -2.32E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496606 0.0002503394
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860615
+ Total charge density g-space grids: -0.0033860615
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00886827 -17.1826916589 6.62E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997498052 0.0002501948
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033862062
+ Total charge density g-space grids: -0.0033862062
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00095607 -17.2136634851 -3.10E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497590 0.0002502410
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033861599
+ Total charge density g-space grids: -0.0033861599
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00026225 -17.2113238719 2.34E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497175 0.0002502825
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033861184
+ Total charge density g-space grids: -0.0033861184
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00007588 -17.2107068777 6.17E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497048 0.0002502952
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033861057
+ Total charge density g-space grids: -0.0033861057
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00004062 -17.2106096145 9.73E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496872 0.0002503128
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860881
+ Total charge density g-space grids: -0.0033860881
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00002881 -17.2105732394 3.64E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496854 0.0002503146
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860863
+ Total charge density g-space grids: -0.0033860863
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00001157 -17.2105638595 9.38E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496829 0.0002503171
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860838
+ Total charge density g-space grids: -0.0033860838
+
+ 11 Pulay/Diag. 0.50E+00 0.1 0.00000630 -17.2105909770 -2.71E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997496829 0.0002503171
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860838
+ Total charge density g-space grids: -0.0033860838
+
+ Overlap energy of the core charge distribution: 0.00000015700778
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85157778332042
+ Hartree energy: 17.90504123200220
+ Exchange-correlation energy: -4.13431960343058
+
+ Total energy: -17.21059097701501
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670442 -0.670442
+ 2 H 2 0.669596 0.330404
+ 3 H 2 0.659963 0.340037
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.728 0.272
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997496825 0.0002503175
+ Core density on regular grids: 7.9963635991 -0.0036364009
+ Total charge density on r-space grids: -0.0033860834
+ Total charge density g-space grids: -0.0033860834
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.210581120204164
+
+
+ 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
+
+ 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: -7.9998442197 0.0001557803
+ Core density on regular grids: 7.9963067625 -0.0036932375
+ Total charge density on r-space grids: -0.0035374572
+ Total charge density g-space grids: -0.0035374572
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.31127846 -17.2008821680 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997958352 0.0002041648
+ Core density on regular grids: 7.9963067625 -0.0036932375
+ Total charge density on r-space grids: -0.0034890727
+ Total charge density g-space grids: -0.0034890727
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.03712081 -17.3307630506 -1.30E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997525105 0.0002474895
+ Core density on regular grids: 7.9963067625 -0.0036932375
+ Total charge density on r-space grids: -0.0034457480
+ Total charge density g-space grids: -0.0034457480
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.01632469 -17.1986696659 1.32E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997553548 0.0002446452
+ Core density on regular grids: 7.9963067625 -0.0036932375
+ Total charge density on r-space grids: -0.0034485922
+ Total charge density g-space grids: -0.0034485922
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00806485 -17.2442868009 -4.56E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997551897 0.0002448103
+ Core density on regular grids: 7.9963067625 -0.0036932375
+ Total charge density on r-space grids: -0.0034484272
+ Total charge density g-space grids: -0.0034484272
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00064107 -17.2086108344 3.57E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997552237 0.0002447763
+ Core density on regular grids: 7.9963067625 -0.0036932375
+ Total charge density on r-space grids: -0.0034484612
+ Total charge density g-space grids: -0.0034484612
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00021817 -17.2102040663 -1.59E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997552492 0.0002447508
+ Core density on regular grids: 7.9963067625 -0.0036932375
+ Total charge density on r-space grids: -0.0034484867
+ Total charge density g-space grids: -0.0034484867
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00005032 -17.2104492731 -2.45E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997552552 0.0002447448
+ Core density on regular grids: 7.9963067625 -0.0036932375
+ Total charge density on r-space grids: -0.0034484927
+ Total charge density g-space grids: -0.0034484927
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00003458 -17.2104857373 -3.65E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997552660 0.0002447340
+ Core density on regular grids: 7.9963067625 -0.0036932375
+ Total charge density on r-space grids: -0.0034485035
+ Total charge density g-space grids: -0.0034485035
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00002332 -17.2104944127 -8.68E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997552669 0.0002447331
+ Core density on regular grids: 7.9963067625 -0.0036932375
+ Total charge density on r-space grids: -0.0034485044
+ Total charge density g-space grids: -0.0034485044
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00000955 -17.2104944440 -3.13E-08
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997552669 0.0002447331
+ Core density on regular grids: 7.9963067625 -0.0036932375
+ Total charge density on r-space grids: -0.0034485044
+ Total charge density g-space grids: -0.0034485044
+
+ Overlap energy of the core charge distribution: 0.00000020357031
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.86281545139824
+ Hartree energy: 17.89671838930056
+ Exchange-correlation energy: -4.13713794238926
+
+ Total energy: -17.21049444403499
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670399 -0.670399
+ 2 H 2 0.670106 0.329894
+ 3 H 2 0.659495 0.340505
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.730 0.270
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997552675 0.0002447325
+ Core density on regular grids: 7.9963067625 -0.0036932375
+ Total charge density on r-space grids: -0.0034485050
+ Total charge density g-space grids: -0.0034485050
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.210477375411308
+
+
+ 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
+
+ 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: -7.9997227299 0.0002772701
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034237271
+ Total charge density g-space grids: -0.0034237271
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.11168774 -17.2099759486 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997388871 0.0002611129
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034398843
+ Total charge density g-space grids: -0.0034398843
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.01611613 -17.1629935772 4.70E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997532096 0.0002467904
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034542067
+ Total charge density g-space grids: -0.0034542067
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00619292 -17.2192892092 -5.63E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520823 0.0002479177
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530794
+ Total charge density g-space grids: -0.0034530794
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00266137 -17.2016095749 1.77E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521238 0.0002478762
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034531210
+ Total charge density g-space grids: -0.0034531210
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00025240 -17.2119557489 -1.03E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521111 0.0002478889
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034531082
+ Total charge density g-space grids: -0.0034531082
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00006798 -17.2113261670 6.30E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520988 0.0002479012
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530959
+ Total charge density g-space grids: -0.0034530959
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00001869 -17.2111860691 1.40E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520953 0.0002479047
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530925
+ Total charge density g-space grids: -0.0034530925
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00001070 -17.2111620758 2.40E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520905 0.0002479095
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530877
+ Total charge density g-space grids: -0.0034530877
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00000739 -17.2111525894 9.49E-06
+
+ *** SCF run converged in 9 steps ***
+
+
+ Electronic density on regular grids: -7.9997520905 0.0002479095
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530877
+ Total charge density g-space grids: -0.0034530877
+
+ Overlap energy of the core charge distribution: 0.00000017771091
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85693991571036
+ Hartree energy: 17.90046054276975
+ Exchange-correlation energy: -4.13566267966171
+
+ Total energy: -17.21115258938552
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670520 -0.670520
+ 2 H 2 0.669775 0.330225
+ 3 H 2 0.659705 0.340295
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520905 0.0002479095
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530876
+ Total charge density g-space grids: -0.0034530876
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211155570411215
+
+
+ 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
+
+ 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: -7.9997501335 0.0002498665
+ Core density on regular grids: 7.9962987023 -0.0037012977
+ Total charge density on r-space grids: -0.0034514312
+ Total charge density g-space grids: -0.0034514312
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.01101311 -17.2111413562 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997511879 0.0002488121
+ Core density on regular grids: 7.9962987023 -0.0037012977
+ Total charge density on r-space grids: -0.0034524856
+ Total charge density g-space grids: -0.0034524856
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00195521 -17.2042487355 6.89E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521306 0.0002478694
+ Core density on regular grids: 7.9962987023 -0.0037012977
+ Total charge density on r-space grids: -0.0034534284
+ Total charge density g-space grids: -0.0034534284
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00087168 -17.2120689390 -7.82E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521082 0.0002478918
+ Core density on regular grids: 7.9962987023 -0.0037012977
+ Total charge density on r-space grids: -0.0034534059
+ Total charge density g-space grids: -0.0034534059
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00032507 -17.2099019748 2.17E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521175 0.0002478825
+ Core density on regular grids: 7.9962987023 -0.0037012977
+ Total charge density on r-space grids: -0.0034534152
+ Total charge density g-space grids: -0.0034534152
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00003156 -17.2112435283 -1.34E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521160 0.0002478840
+ Core density on regular grids: 7.9962987023 -0.0037012977
+ Total charge density on r-space grids: -0.0034534138
+ Total charge density g-space grids: -0.0034534138
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00001419 -17.2111736749 6.99E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521157 0.0002478843
+ Core density on regular grids: 7.9962987023 -0.0037012977
+ Total charge density on r-space grids: -0.0034534134
+ Total charge density g-space grids: -0.0034534134
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00000468 -17.2111566846 1.70E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9997521157 0.0002478843
+ Core density on regular grids: 7.9962987023 -0.0037012977
+ Total charge density on r-space grids: -0.0034534134
+ Total charge density g-space grids: -0.0034534134
+
+ Overlap energy of the core charge distribution: 0.00000017793180
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85699222697355
+ Hartree energy: 17.90041719492845
+ Exchange-correlation energy: -4.13567573852031
+
+ Total energy: -17.21115668460133
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670515 -0.670515
+ 2 H 2 0.669779 0.330221
+ 3 H 2 0.659706 0.340294
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521157 0.0002478843
+ Core density on regular grids: 7.9962987023 -0.0037012977
+ Total charge density on r-space grids: -0.0034534135
+ Total charge density g-space grids: -0.0034534135
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211155551535811
+
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
+ *******************************************************************************
+
+ -------- Informations at step = 4 ------------
+ Optimization Method = CG
+ Total Energy = -17.2111555704
+ Real energy change = -0.0005744502
+ Decrease in energy = YES
+ Used time = 10.078
+
+ Convergence check :
+ Max. step size = 0.0147260275
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0055399105
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0633459784
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0238306665
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ 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
+
+ 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: -7.9997578255 0.0002421745
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034588227
+ Total charge density g-space grids: -0.0034588227
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.02343149 -17.2111015180 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997546986 0.0002453014
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034556958
+ Total charge density g-space grids: -0.0034556958
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00346893 -17.2222950243 -1.12E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997519117 0.0002480883
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034529089
+ Total charge density g-space grids: -0.0034529089
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00140133 -17.2094492551 1.28E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520948 0.0002479052
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530920
+ Total charge density g-space grids: -0.0034530920
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00057794 -17.2132811166 -3.83E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520823 0.0002479177
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530794
+ Total charge density g-space grids: -0.0034530794
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00005544 -17.2109932225 2.29E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520852 0.0002479148
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530824
+ Total charge density g-space grids: -0.0034530824
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00001884 -17.2111243087 -1.31E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520872 0.0002479128
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530844
+ Total charge density g-space grids: -0.0034530844
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00000521 -17.2111519612 -2.77E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9997520872 0.0002479128
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530844
+ Total charge density g-space grids: -0.0034530844
+
+ Overlap energy of the core charge distribution: 0.00000017771091
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85694121255404
+ Hartree energy: 17.90046218887629
+ Exchange-correlation energy: -4.13566499446386
+
+ Total energy: -17.21115196123747
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670511 -0.670511
+ 2 H 2 0.669777 0.330223
+ 3 H 2 0.659712 0.340288
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520873 0.0002479127
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530845
+ Total charge density g-space grids: -0.0034530845
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211155570414586
+
+
+ --------------------------
+ OPTIMIZATION STEP: 5
+ --------------------------
+
+ 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
+
+ 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: -7.9997501239 0.0002498761
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034511210
+ Total charge density g-space grids: -0.0034511210
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00795441 -17.2111493869 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997511969 0.0002488031
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034521940
+ Total charge density g-space grids: -0.0034521940
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00117719 -17.2074094819 3.74E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521522 0.0002478478
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034531494
+ Total charge density g-space grids: -0.0034531494
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00046494 -17.2117447743 -4.34E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520870 0.0002479130
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530842
+ Total charge density g-space grids: -0.0034530842
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00019273 -17.2104494882 1.30E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520911 0.0002479089
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530882
+ Total charge density g-space grids: -0.0034530882
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00001852 -17.2112112795 -7.62E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520901 0.0002479099
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530872
+ Total charge density g-space grids: -0.0034530872
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00000632 -17.2111669516 4.43E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9997520901 0.0002479099
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530872
+ Total charge density g-space grids: -0.0034530872
+
+ Overlap energy of the core charge distribution: 0.00000017771091
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85693062859562
+ Hartree energy: 17.90045503405130
+ Exchange-correlation energy: -4.13566224602148
+
+ Total energy: -17.21116695157848
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670515 -0.670515
+ 2 H 2 0.669776 0.330224
+ 3 H 2 0.659709 0.340291
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211166951578480
+
+
+ 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
+
+ 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: -7.9997505116 0.0002494884
+ Core density on regular grids: 7.9962771645 -0.0037228355
+ Total charge density on r-space grids: -0.0034733471
+ Total charge density g-space grids: -0.0034733471
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00757453 -17.2109061357 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520426 0.0002479574
+ Core density on regular grids: 7.9962771645 -0.0037228355
+ Total charge density on r-space grids: -0.0034748781
+ Total charge density g-space grids: -0.0034748781
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00364293 -17.1984775182 1.24E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997534212 0.0002465788
+ Core density on regular grids: 7.9962771645 -0.0037228355
+ Total charge density on r-space grids: -0.0034762567
+ Total charge density g-space grids: -0.0034762567
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00110849 -17.2138402055 -1.54E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997533883 0.0002466117
+ Core density on regular grids: 7.9962771645 -0.0037228355
+ Total charge density on r-space grids: -0.0034762238
+ Total charge density g-space grids: -0.0034762238
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00019533 -17.2105488176 3.29E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997533997 0.0002466003
+ Core density on regular grids: 7.9962771645 -0.0037228355
+ Total charge density on r-space grids: -0.0034762352
+ Total charge density g-space grids: -0.0034762352
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00003343 -17.2110539437 -5.05E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997533975 0.0002466025
+ Core density on regular grids: 7.9962771645 -0.0037228355
+ Total charge density on r-space grids: -0.0034762331
+ Total charge density g-space grids: -0.0034762331
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00001431 -17.2109542490 9.97E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997533968 0.0002466032
+ Core density on regular grids: 7.9962771645 -0.0037228355
+ Total charge density on r-space grids: -0.0034762324
+ Total charge density g-space grids: -0.0034762324
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00000447 -17.2109224329 3.18E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9997533968 0.0002466032
+ Core density on regular grids: 7.9962771645 -0.0037228355
+ Total charge density on r-space grids: -0.0034762324
+ Total charge density g-space grids: -0.0034762324
+
+ Overlap energy of the core charge distribution: 0.00000021610709
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.87041550156735
+ Hartree energy: 17.89084807100548
+ Exchange-correlation energy: -4.13929567567811
+
+ Total energy: -17.21092243291303
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669898 -0.669898
+ 2 H 2 0.670169 0.329831
+ 3 H 2 0.659933 0.340067
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.730 0.270
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.210922432913026
+
+
+ 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
+
+ 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: -7.9997652446 0.0002347554
+ Core density on regular grids: 7.9964228600 -0.0035771400
+ Total charge density on r-space grids: -0.0033423846
+ Total charge density g-space grids: -0.0033423846
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.03698377 -17.2096774409 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997573845 0.0002426155
+ Core density on regular grids: 7.9964228600 -0.0035771400
+ Total charge density on r-space grids: -0.0033345246
+ Total charge density g-space grids: -0.0033345246
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.01789081 -17.2700581240 -6.04E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997504033 0.0002495967
+ Core density on regular grids: 7.9964228600 -0.0035771400
+ Total charge density on r-space grids: -0.0033275433
+ Total charge density g-space grids: -0.0033275433
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00530428 -17.1948461772 7.52E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997506113 0.0002493887
+ Core density on regular grids: 7.9964228600 -0.0035771400
+ Total charge density on r-space grids: -0.0033277513
+ Total charge density g-space grids: -0.0033277513
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00091000 -17.2115548894 -1.67E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997505596 0.0002494404
+ Core density on regular grids: 7.9964228600 -0.0035771400
+ Total charge density on r-space grids: -0.0033276996
+ Total charge density g-space grids: -0.0033276996
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00016007 -17.2092762234 2.28E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997505708 0.0002494292
+ Core density on regular grids: 7.9964228600 -0.0035771400
+ Total charge density on r-space grids: -0.0033277108
+ Total charge density g-space grids: -0.0033277108
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00007115 -17.2097534215 -4.77E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997505751 0.0002494249
+ Core density on regular grids: 7.9964228600 -0.0035771400
+ Total charge density on r-space grids: -0.0033277151
+ Total charge density g-space grids: -0.0033277151
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00002151 -17.2099075582 -1.54E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997505768 0.0002494232
+ Core density on regular grids: 7.9964228600 -0.0035771400
+ Total charge density on r-space grids: -0.0033277168
+ Total charge density g-space grids: -0.0033277168
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00000756 -17.2099342183 -2.67E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -7.9997505768 0.0002494232
+ Core density on regular grids: 7.9964228600 -0.0035771400
+ Total charge density on r-space grids: -0.0033277168
+ Total charge density g-space grids: -0.0033277168
+
+ Overlap energy of the core charge distribution: 0.00000012934061
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.83552795911093
+ Hartree energy: 17.91729726832664
+ Exchange-correlation energy: -4.12986902915697
+
+ Total energy: -17.20993421829363
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.671168 -0.671168
+ 2 H 2 0.669188 0.330812
+ 3 H 2 0.659644 0.340356
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.565 -0.565
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.727 0.273
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209934218293633
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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: -7.9997260883 0.0002739117
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034270854
+ Total charge density g-space grids: -0.0034270854
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.06380197 -17.2103479549 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997400056 0.0002599944
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034410028
+ Total charge density g-space grids: -0.0034410028
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.03184208 -17.1032957803 1.07E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997524269 0.0002475731
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034534241
+ Total charge density g-space grids: -0.0034534241
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00938798 -17.2370008368 -1.34E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520352 0.0002479648
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530323
+ Total charge density g-space grids: -0.0034530323
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00163650 -17.2082085498 2.88E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521268 0.0002478732
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034531240
+ Total charge density g-space grids: -0.0034531240
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00028915 -17.2123579494 -4.15E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521070 0.0002478930
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034531042
+ Total charge density g-space grids: -0.0034531042
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00013060 -17.2114906857 8.67E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520997 0.0002479003
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530969
+ Total charge density g-space grids: -0.0034530969
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00004043 -17.2112016391 2.89E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520967 0.0002479033
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530939
+ Total charge density g-space grids: -0.0034530939
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00001466 -17.2111523811 4.93E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520909 0.0002479091
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530881
+ Total charge density g-space grids: -0.0034530881
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00001718 -17.2111596754 -7.29E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520900 0.0002479100
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530872
+ Total charge density g-space grids: -0.0034530872
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00000518 -17.2111466550 1.30E-05
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997520900 0.0002479100
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530872
+ Total charge density g-space grids: -0.0034530872
+
+ Overlap energy of the core charge distribution: 0.00000017771091
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85695180504618
+ Hartree energy: 17.90045447431670
+ Exchange-correlation energy: -4.13566256612158
+
+ Total energy: -17.21114665496263
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670517 -0.670517
+ 2 H 2 0.669776 0.330224
+ 3 H 2 0.659707 0.340293
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520897 0.0002479103
+ Core density on regular grids: 7.9962990028 -0.0037009972
+ Total charge density on r-space grids: -0.0034530869
+ Total charge density g-space grids: -0.0034530869
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211155570420932
+
+
+ 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
+
+ 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: -7.9997749711 0.0002250289
+ Core density on regular grids: 7.9962826353 -0.0037173647
+ Total charge density on r-space grids: -0.0034923358
+ Total charge density g-space grids: -0.0034923358
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.05537792 -17.2105703351 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997630963 0.0002369037
+ Core density on regular grids: 7.9962826353 -0.0037173647
+ Total charge density on r-space grids: -0.0034804610
+ Total charge density g-space grids: -0.0034804610
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.02606658 -17.2995425372 -8.90E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997524128 0.0002475872
+ Core density on regular grids: 7.9962826353 -0.0037173647
+ Total charge density on r-space grids: -0.0034697775
+ Total charge density g-space grids: -0.0034697775
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00773121 -17.1898496184 1.10E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997527445 0.0002472555
+ Core density on regular grids: 7.9962826353 -0.0037173647
+ Total charge density on r-space grids: -0.0034701092
+ Total charge density g-space grids: -0.0034701092
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00139162 -17.2137734192 -2.39E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997526674 0.0002473326
+ Core density on regular grids: 7.9962826353 -0.0037173647
+ Total charge density on r-space grids: -0.0034700321
+ Total charge density g-space grids: -0.0034700321
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00023639 -17.2101759480 3.60E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997526828 0.0002473172
+ Core density on regular grids: 7.9962826353 -0.0037173647
+ Total charge density on r-space grids: -0.0034700475
+ Total charge density g-space grids: -0.0034700475
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00010400 -17.2108802485 -7.04E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997526888 0.0002473112
+ Core density on regular grids: 7.9962826353 -0.0037173647
+ Total charge density on r-space grids: -0.0034700535
+ Total charge density g-space grids: -0.0034700535
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00003136 -17.2111046972 -2.24E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997526912 0.0002473088
+ Core density on regular grids: 7.9962826353 -0.0037173647
+ Total charge density on r-space grids: -0.0034700559
+ Total charge density g-space grids: -0.0034700559
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00001092 -17.2111429509 -3.83E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997526960 0.0002473040
+ Core density on regular grids: 7.9962826353 -0.0037173647
+ Total charge density on r-space grids: -0.0034700607
+ Total charge density g-space grids: -0.0034700607
+
+ 9 Pulay/Diag. 0.50E+00 0.1 0.00001378 -17.2111336899 9.26E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997526968 0.0002473032
+ Core density on regular grids: 7.9962826353 -0.0037173647
+ Total charge density on r-space grids: -0.0034700615
+ Total charge density g-space grids: -0.0034700615
+
+ 10 Pulay/Diag. 0.50E+00 0.1 0.00000430 -17.2111438517 -1.02E-05
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997526968 0.0002473032
+ Core density on regular grids: 7.9962826353 -0.0037173647
+ Total charge density on r-space grids: -0.0034700615
+ Total charge density g-space grids: -0.0034700615
+
+ Overlap energy of the core charge distribution: 0.00000019598646
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.86364448537832
+ Hartree energy: 17.89557862374986
+ Exchange-correlation energy: -4.13747661089069
+
+ Total energy: -17.21114385169088
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670223 -0.670223
+ 2 H 2 0.669972 0.330028
+ 3 H 2 0.659806 0.340194
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997526970 0.0002473030
+ Core density on regular grids: 7.9962826353 -0.0037173647
+ Total charge density on r-space grids: -0.0034700617
+ Total charge density g-space grids: -0.0034700617
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211135719865389
+
+
+ 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
+
+ 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: -7.9997447384 0.0002552616
+ Core density on regular grids: 7.9962912101 -0.0037087899
+ Total charge density on r-space grids: -0.0034535283
+ Total charge density g-space grids: -0.0034535283
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.01817869 -17.2111053630 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997487988 0.0002512012
+ Core density on regular grids: 7.9962912101 -0.0037087899
+ Total charge density on r-space grids: -0.0034575888
+ Total charge density g-space grids: -0.0034575888
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00901221 -17.1806777571 3.04E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997524332 0.0002475668
+ Core density on regular grids: 7.9962912101 -0.0037087899
+ Total charge density on r-space grids: -0.0034612231
+ Total charge density g-space grids: -0.0034612231
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00261817 -17.2185194376 -3.78E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523119 0.0002476881
+ Core density on regular grids: 7.9962912101 -0.0037087899
+ Total charge density on r-space grids: -0.0034611018
+ Total charge density g-space grids: -0.0034611018
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00046146 -17.2103188283 8.20E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523371 0.0002476629
+ Core density on regular grids: 7.9962912101 -0.0037087899
+ Total charge density on r-space grids: -0.0034611271
+ Total charge density g-space grids: -0.0034611271
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00008140 -17.2115097418 -1.19E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523314 0.0002476686
+ Core density on regular grids: 7.9962912101 -0.0037087899
+ Total charge density on r-space grids: -0.0034611214
+ Total charge density g-space grids: -0.0034611214
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00003661 -17.2112644109 2.45E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523291 0.0002476709
+ Core density on regular grids: 7.9962912101 -0.0037087899
+ Total charge density on r-space grids: -0.0034611191
+ Total charge density g-space grids: -0.0034611191
+
+ 7 Pulay/Diag. 0.50E+00 0.1 0.00001116 -17.2111836037 8.08E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523283 0.0002476717
+ Core density on regular grids: 7.9962912101 -0.0037087899
+ Total charge density on r-space grids: -0.0034611183
+ Total charge density g-space grids: -0.0034611183
+
+ 8 Pulay/Diag. 0.50E+00 0.1 0.00000418 -17.2111701248 1.35E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -7.9997523283 0.0002476717
+ Core density on regular grids: 7.9962912101 -0.0037087899
+ Total charge density on r-space grids: -0.0034611183
+ Total charge density g-space grids: -0.0034611183
+
+ Overlap energy of the core charge distribution: 0.00000018475502
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85960600220091
+ Hartree energy: 17.89849392796197
+ Exchange-correlation energy: -4.13637969378958
+
+ Total energy: -17.21117012478652
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670409 -0.670409
+ 2 H 2 0.669851 0.330149
+ 3 H 2 0.659740 0.340260
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523274 0.0002476726
+ Core density on regular grids: 7.9962912101 -0.0037087899
+ Total charge density on r-space grids: -0.0034611174
+ Total charge density g-space grids: -0.0034611174
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211171173548422
+
+
+ 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
+
+ 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: -7.9997513316 0.0002486684
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034601910
+ Total charge density g-space grids: -0.0034601910
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00285086 -17.2111698347 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997518598 0.0002481402
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034607192
+ Total charge density g-space grids: -0.0034607192
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00128472 -17.2067842993 4.39E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523339 0.0002476661
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611934
+ Total charge density g-space grids: -0.0034611934
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00041554 -17.2122049141 -5.42E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523251 0.0002476749
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611845
+ Total charge density g-space grids: -0.0034611845
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00007446 -17.2110353567 1.17E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523296 0.0002476704
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611890
+ Total charge density g-space grids: -0.0034611890
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00001225 -17.2112183649 -1.83E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523289 0.0002476711
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611883
+ Total charge density g-space grids: -0.0034611883
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00000506 -17.2111838098 3.46E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9997523289 0.0002476711
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611883
+ Total charge density g-space grids: -0.0034611883
+
+ Overlap energy of the core charge distribution: 0.00000018482686
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85961616521716
+ Hartree energy: 17.89847765588976
+ Exchange-correlation energy: -4.13638726978486
+
+ Total energy: -17.21118380976593
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670404 -0.670404
+ 2 H 2 0.669853 0.330147
+ 3 H 2 0.659743 0.340257
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523288 0.0002476712
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611883
+ Total charge density g-space grids: -0.0034611883
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211171174322466
+
+
+ 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
+
+ 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: -7.9997541154 0.0002458846
+ Core density on regular grids: 7.9962910706 -0.0037089294
+ Total charge density on r-space grids: -0.0034630449
+ Total charge density g-space grids: -0.0034630449
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00458568 -17.2111673291 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997531642 0.0002468358
+ Core density on regular grids: 7.9962910706 -0.0037089294
+ Total charge density on r-space grids: -0.0034620937
+ Total charge density g-space grids: -0.0034620937
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00217319 -17.2185492764 -7.38E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523114 0.0002476886
+ Core density on regular grids: 7.9962910706 -0.0037089294
+ Total charge density on r-space grids: -0.0034612408
+ Total charge density g-space grids: -0.0034612408
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00066013 -17.2094046636 9.14E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523351 0.0002476649
+ Core density on regular grids: 7.9962910706 -0.0037089294
+ Total charge density on r-space grids: -0.0034612646
+ Total charge density g-space grids: -0.0034612646
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00011738 -17.2113879335 -1.98E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523284 0.0002476716
+ Core density on regular grids: 7.9962910706 -0.0037089294
+ Total charge density on r-space grids: -0.0034612578
+ Total charge density g-space grids: -0.0034612578
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00002005 -17.2110909856 2.97E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523297 0.0002476703
+ Core density on regular grids: 7.9962910706 -0.0037089294
+ Total charge density on r-space grids: -0.0034612591
+ Total charge density g-space grids: -0.0034612591
+
+ 6 Pulay/Diag. 0.50E+00 0.1 0.00000877 -17.2111496573 -5.87E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9997523297 0.0002476703
+ Core density on regular grids: 7.9962910706 -0.0037089294
+ Total charge density on r-space grids: -0.0034612591
+ Total charge density g-space grids: -0.0034612591
+
+ Overlap energy of the core charge distribution: 0.00000018489944
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85966838169784
+ Hartree energy: 17.89847032038387
+ Exchange-correlation energy: -4.13639799832271
+
+ Total energy: -17.21114965725640
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670399 -0.670399
+ 2 H 2 0.669856 0.330144
+ 3 H 2 0.659745 0.340255
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523300 0.0002476700
+ Core density on regular grids: 7.9962910706 -0.0037089294
+ Total charge density on r-space grids: -0.0034612594
+ Total charge density g-space grids: -0.0034612594
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211171171959815
+
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
+ *******************************************************************************
+
+ -------- Informations at step = 5 ------------
+ Optimization Method = CG
+ Total Energy = -17.2111711743
+ Real energy change = -0.0000156039
+ Decrease in energy = YES
+ Used time = 10.168
+
+ Convergence check :
+ Max. step size = 0.0023420494
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0008883782
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = YES
+ Max. gradient = 0.0103215232
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0039151251
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ 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
+
+ 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: -7.9997517489 0.0002482511
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034606083
+ Total charge density g-space grids: -0.0034606083
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00147828 -17.2111707740 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520582 0.0002479418
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034609176
+ Total charge density g-space grids: -0.0034609176
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00069876 -17.2087999835 2.37E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523354 0.0002476646
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611948
+ Total charge density g-space grids: -0.0034611948
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00020993 -17.2117391891 -2.94E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523272 0.0002476728
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611866
+ Total charge density g-space grids: -0.0034611866
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00003739 -17.2111022220 6.37E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523292 0.0002476708
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611887
+ Total charge density g-space grids: -0.0034611887
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00000645 -17.2111974277 -9.52E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997523292 0.0002476708
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611887
+ Total charge density g-space grids: -0.0034611887
+
+ Overlap energy of the core charge distribution: 0.00000018482686
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85960482476543
+ Hartree energy: 17.89847526701066
+ Exchange-correlation energy: -4.13638715839185
+
+ Total energy: -17.21119742770373
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670403 -0.670403
+ 2 H 2 0.669854 0.330146
+ 3 H 2 0.659743 0.340257
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523288 0.0002476712
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611882
+ Total charge density g-space grids: -0.0034611882
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211171174321194
+
+
+ --------------------------
+ OPTIMIZATION STEP: 6
+ --------------------------
+
+ 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
+
+ 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: -7.9997523819 0.0002476181
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034612413
+ Total charge density g-space grids: -0.0034612413
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00013972 -17.2111711713 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523531 0.0002476469
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034612125
+ Total charge density g-space grids: -0.0034612125
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00004973 -17.2113426713 -1.72E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523271 0.0002476729
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611865
+ Total charge density g-space grids: -0.0034611865
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00001743 -17.2111322388 2.10E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523284 0.0002476716
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611878
+ Total charge density g-space grids: -0.0034611878
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00000275 -17.2111787132 -4.65E-05
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9997523284 0.0002476716
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611878
+ Total charge density g-space grids: -0.0034611878
+
+ Overlap energy of the core charge distribution: 0.00000018482686
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85961638669954
+ Hartree energy: 17.89848392659196
+ Exchange-correlation energy: -4.13638866542165
+
+ Total energy: -17.21117871321814
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670403 -0.670403
+ 2 H 2 0.669854 0.330146
+ 3 H 2 0.659743 0.340257
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211178713218139
+
+
+ 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
+
+ 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: -7.9997524783 0.0002475217
+ Core density on regular grids: 7.9962915323 -0.0037084677
+ Total charge density on r-space grids: -0.0034609460
+ Total charge density g-space grids: -0.0034609460
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00101814 -17.2111629315 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997524740 0.0002475260
+ Core density on regular grids: 7.9962915323 -0.0037084677
+ Total charge density on r-space grids: -0.0034609418
+ Total charge density g-space grids: -0.0034609418
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00014014 -17.2115964305 -4.33E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997524726 0.0002475274
+ Core density on regular grids: 7.9962915323 -0.0037084677
+ Total charge density on r-space grids: -0.0034609403
+ Total charge density g-space grids: -0.0034609403
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00004196 -17.2110699556 5.26E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997524703 0.0002475297
+ Core density on regular grids: 7.9962915323 -0.0037084677
+ Total charge density on r-space grids: -0.0034609380
+ Total charge density g-space grids: -0.0034609380
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00001561 -17.2112202028 -1.50E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997524707 0.0002475293
+ Core density on regular grids: 7.9962915323 -0.0037084677
+ Total charge density on r-space grids: -0.0034609384
+ Total charge density g-space grids: -0.0034609384
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00000108 -17.2111568064 6.34E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997524707 0.0002475293
+ Core density on regular grids: 7.9962915323 -0.0037084677
+ Total charge density on r-space grids: -0.0034609384
+ Total charge density g-space grids: -0.0034609384
+
+ Overlap energy of the core charge distribution: 0.00000018470938
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85924185405699
+ Hartree energy: 17.89877164016262
+ Exchange-correlation energy: -4.13627993941954
+
+ Total energy: -17.21115680640539
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670305 -0.670305
+ 2 H 2 0.669919 0.330081
+ 3 H 2 0.659777 0.340223
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211156806405391
+
+
+ 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
+
+ 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: -7.9997520969 0.0002479031
+ Core density on regular grids: 7.9962929248 -0.0037070752
+ Total charge density on r-space grids: -0.0034591721
+ Total charge density g-space grids: -0.0034591721
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00474242 -17.2111418637 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520985 0.0002479015
+ Core density on regular grids: 7.9962929248 -0.0037070752
+ Total charge density on r-space grids: -0.0034591737
+ Total charge density g-space grids: -0.0034591737
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00052741 -17.2095294157 1.61E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520900 0.0002479100
+ Core density on regular grids: 7.9962929248 -0.0037070752
+ Total charge density on r-space grids: -0.0034591652
+ Total charge density g-space grids: -0.0034591652
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00018506 -17.2114302612 -1.90E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520996 0.0002479004
+ Core density on regular grids: 7.9962929248 -0.0037070752
+ Total charge density on r-space grids: -0.0034591748
+ Total charge density g-space grids: -0.0034591748
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00008773 -17.2108145601 6.16E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997520969 0.0002479031
+ Core density on regular grids: 7.9962929248 -0.0037070752
+ Total charge density on r-space grids: -0.0034591722
+ Total charge density g-space grids: -0.0034591722
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00000557 -17.2111754588 -3.61E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997520969 0.0002479031
+ Core density on regular grids: 7.9962929248 -0.0037070752
+ Total charge density on r-space grids: -0.0034591722
+ Total charge density g-space grids: -0.0034591722
+
+ Overlap energy of the core charge distribution: 0.00000018500535
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.86022946776486
+ Hartree energy: 17.89804874096481
+ Exchange-correlation energy: -4.13656330662360
+
+ Total energy: -17.21117545880341
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670556 -0.670556
+ 2 H 2 0.669750 0.330250
+ 3 H 2 0.659694 0.340306
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211175458803414
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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: -7.9997523231 0.0002476769
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611825
+ Total charge density g-space grids: -0.0034611825
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00850167 -17.2111592936 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523221 0.0002476779
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611815
+ Total charge density g-space grids: -0.0034611815
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00092252 -17.2139924774 -2.83E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523384 0.0002476616
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611978
+ Total charge density g-space grids: -0.0034611978
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00033105 -17.2106911573 3.30E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523209 0.0002476791
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611803
+ Total charge density g-space grids: -0.0034611803
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00016088 -17.2117822872 -1.09E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523258 0.0002476742
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611852
+ Total charge density g-space grids: -0.0034611852
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00000985 -17.2111183680 6.64E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997523258 0.0002476742
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611852
+ Total charge density g-space grids: -0.0034611852
+
+ Overlap energy of the core charge distribution: 0.00000018482686
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85966555386529
+ Hartree energy: 17.89849668906239
+ Exchange-correlation energy: -4.13639024986016
+
+ Total energy: -17.21111836802046
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670402 -0.670402
+ 2 H 2 0.669855 0.330145
+ 3 H 2 0.659743 0.340257
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523263 0.0002476737
+ Core density on regular grids: 7.9962911406 -0.0037088594
+ Total charge density on r-space grids: -0.0034611857
+ Total charge density g-space grids: -0.0034611857
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211171174300382
+
+
+ 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
+
+ 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: -7.9997524014 0.0002475986
+ Core density on regular grids: 7.9962911941 -0.0037088059
+ Total charge density on r-space grids: -0.0034612072
+ Total charge density g-space grids: -0.0034612072
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00715282 -17.2111609873 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997524013 0.0002475987
+ Core density on regular grids: 7.9962911941 -0.0037088059
+ Total charge density on r-space grids: -0.0034612072
+ Total charge density g-space grids: -0.0034612072
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00077495 -17.2088229696 2.34E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523859 0.0002476141
+ Core density on regular grids: 7.9962911941 -0.0037088059
+ Total charge density on r-space grids: -0.0034611917
+ Total charge density g-space grids: -0.0034611917
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00027612 -17.2115694534 -2.75E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523993 0.0002476007
+ Core density on regular grids: 7.9962911941 -0.0037088059
+ Total charge density on r-space grids: -0.0034612052
+ Total charge density g-space grids: -0.0034612052
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00013556 -17.2106531551 9.16E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523950 0.0002476050
+ Core density on regular grids: 7.9962911941 -0.0037088059
+ Total charge density on r-space grids: -0.0034612009
+ Total charge density g-space grids: -0.0034612009
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00000773 -17.2112148412 -5.62E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997523950 0.0002476050
+ Core density on regular grids: 7.9962911941 -0.0037088059
+ Total charge density on r-space grids: -0.0034612009
+ Total charge density g-space grids: -0.0034612009
+
+ Overlap energy of the core charge distribution: 0.00000018476880
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85939740464772
+ Hartree energy: 17.89861134783733
+ Exchange-correlation energy: -4.13633323256657
+
+ Total energy: -17.21121484122755
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670355 -0.670355
+ 2 H 2 0.669885 0.330115
+ 3 H 2 0.659760 0.340240
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523947 0.0002476053
+ Core density on regular grids: 7.9962911941 -0.0037088059
+ Total charge density on r-space grids: -0.0034612006
+ Total charge density g-space grids: -0.0034612006
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211169419439894
+
+
+ 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
+
+ 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: -7.9997523459 0.0002476541
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612137
+ Total charge density g-space grids: -0.0034612137
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00228932 -17.2111703257 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523390 0.0002476610
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612068
+ Total charge density g-space grids: -0.0034612068
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00023180 -17.2118456459 -6.75E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523378 0.0002476622
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612056
+ Total charge density g-space grids: -0.0034612056
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00008531 -17.2110716406 7.74E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523350 0.0002476650
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612028
+ Total charge density g-space grids: -0.0034612028
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00004646 -17.2113552532 -2.84E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523365 0.0002476635
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612043
+ Total charge density g-space grids: -0.0034612043
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00000226 -17.2111571335 1.98E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997523365 0.0002476635
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612043
+ Total charge density g-space grids: -0.0034612043
+
+ Overlap energy of the core charge distribution: 0.00000018482019
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85961386068103
+ Hartree energy: 17.89850194020286
+ Exchange-correlation energy: -4.13638257331415
+
+ Total energy: -17.21115713352491
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670397 -0.670397
+ 2 H 2 0.669858 0.330142
+ 3 H 2 0.659745 0.340255
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523365 0.0002476635
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612043
+ Total charge density g-space grids: -0.0034612043
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211171205013713
+
+
+ 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
+
+ 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: -7.9997523247 0.0002476753
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034611924
+ Total charge density g-space grids: -0.0034611924
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00063664 -17.2111711418 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523321 0.0002476679
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034611998
+ Total charge density g-space grids: -0.0034611998
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00008388 -17.2114598559 -2.89E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523398 0.0002476602
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612075
+ Total charge density g-space grids: -0.0034612075
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00003876 -17.2111156926 3.44E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523368 0.0002476632
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612046
+ Total charge density g-space grids: -0.0034612046
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00001436 -17.2112115239 -9.58E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523370 0.0002476630
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612047
+ Total charge density g-space grids: -0.0034612047
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00000169 -17.2111668594 4.47E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997523370 0.0002476630
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612047
+ Total charge density g-space grids: -0.0034612047
+
+ Overlap energy of the core charge distribution: 0.00000018482025
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85960662282064
+ Hartree energy: 17.89849931877334
+ Exchange-correlation energy: -4.13638243992059
+
+ Total energy: -17.21116685942120
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670397 -0.670397
+ 2 H 2 0.669858 0.330142
+ 3 H 2 0.659745 0.340255
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523370 0.0002476630
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612048
+ Total charge density g-space grids: -0.0034612048
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211171205012874
+
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
+ *******************************************************************************
+
+ -------- Informations at step = 6 ------------
+ Optimization Method = CG
+ Total Energy = -17.2111712050
+ Real energy change = -0.0000000307
+ Decrease in energy = YES
+ Used time = 6.175
+
+ Convergence check :
+ Max. step size = 0.0000807302
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = YES
+ RMS step size = 0.0000412415
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = YES
+ Max. gradient = 0.0003245713
+ Conv. limit for gradients = 0.0010000000
+ Conv. in gradients = YES
+ RMS gradient = 0.0001658093
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. in RMS gradients = YES
+ ---------------------------------------------------
+
+ *******************************************************************************
+ *** GEOMETRY OPTIMIZATION COMPLETED ***
+ *******************************************************************************
+
+ Reevaluating energy at the minimum
+
+ 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
+
+ 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: -7.9997523448 0.0002476552
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612126
+ Total charge density g-space grids: -0.0034612126
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00079457 -17.2111711039 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523405 0.0002476595
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612083
+ Total charge density g-space grids: -0.0034612083
+
+ 2 Pulay/Diag. 0.50E+00 0.1 0.00009302 -17.2108692116 3.02E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523352 0.0002476648
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612030
+ Total charge density g-space grids: -0.0034612030
+
+ 3 Pulay/Diag. 0.50E+00 0.1 0.00003449 -17.2112266524 -3.57E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523377 0.0002476623
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612055
+ Total charge density g-space grids: -0.0034612055
+
+ 4 Pulay/Diag. 0.50E+00 0.1 0.00001566 -17.2111189076 1.08E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997523373 0.0002476627
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612052
+ Total charge density g-space grids: -0.0034612052
+
+ 5 Pulay/Diag. 0.50E+00 0.1 0.00000155 -17.2111764458 -5.75E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997523373 0.0002476627
+ Core density on regular grids: 7.9962911322 -0.0037088678
+ Total charge density on r-space grids: -0.0034612052
+ Total charge density g-space grids: -0.0034612052
+
+ Overlap energy of the core charge distribution: 0.00000018482019
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85959889542239
+ Hartree energy: 17.89849705434827
+ Exchange-correlation energy: -4.13638203448209
+
+ Total energy: -17.21117644580608
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.670397 -0.670397
+ 2 H 2 0.669858 0.330142
+ 3 H 2 0.659745 0.340255
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.211176445806082
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 2844 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 4860 0 0.0
+ flops 5 x 4 x 5 158400 0 0.0
+ flops 13 x 4 x 5 205920 0 0.0
+ flops 5 x 4 x 13 205920 0 0.0
+ flops 13 x 5 x 4 266760 0 0.0
+ flops 5 x 13 x 4 266760 0 0.0
+ flops 13 x 4 x 13 267696 0 0.0
+ flops 5 x 5 x 4 307800 0 0.0
+ flops 13 x 13 x 4 693576 0 0.0
+ flops total 2372832 0 0.0
+ marketing flops 3008952
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 6398 cutoff [a.u.] 50.00
+ count for grid 2: 3060 cutoff [a.u.] 16.67
+ count for grid 3: 474 cutoff [a.u.] 5.56
+ total gridlevel count : 9932
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 4 0.000
+ MP_Bcast 468 0.000 4. 3.90
+ MP_Allreduce 6413 0.005 16. 18.37
+ MP_Sync 3 0.000
+ MP_Alltoall 11383 0.006 810. 1528.80
+ MP_Wait 17064 0.003
+ MP_ISend 5688 0.005 1299. 1508.44
+ MP_IRecv 5688 0.002 1299. 3998.34
+ MP_Memory 16272 0.006
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - 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 0.017 0.017 62.932 62.932
+ cp_geo_opt 1 2.0 0.006 0.006 62.672 62.672
+ geoopt_cg 1 3.0 0.000 0.000 62.666 62.666
+ cp_cg_main 1 4.0 0.003 0.003 62.666 62.666
+ cp_eval_at 53 8.5 0.002 0.002 62.655 62.655
+ qs_energies_scf 53 10.1 0.004 0.004 60.609 60.609
+ cg_linmin 6 5.0 0.000 0.000 54.678 54.678
+ linmin_gold 6 6.0 0.000 0.000 54.678 54.678
+ scf_env_do_scf 53 11.1 0.005 0.005 54.462 54.462
+ scf_env_do_scf_inner_loop 429 12.2 0.033 0.033 54.457 54.457
+ qs_forces 32 9.2 0.003 0.003 41.747 41.747
+ cg_dbrent 6 7.0 0.000 0.000 34.499 34.499
+ cg_deval1d 26 8.0 0.000 0.000 34.499 34.499
+ fft_wrap_pw1pw2 4201 16.9 0.032 0.032 32.540 32.540
+ fft_wrap_pw1pw2_50 2315 17.4 2.195 2.195 29.841 29.841
+ rebuild_ks_matrix 461 14.0 0.001 0.001 28.083 28.083
+ qs_ks_build_kohn_sham_matrix 461 15.0 0.045 0.045 28.082 28.082
+ qs_ks_update_qs_env 429 13.2 0.002 0.002 26.078 26.078
+ fft3d_s 4202 18.9 20.604 20.604 20.630 20.630
+ cg_mnbrak 6 7.0 0.000 0.000 20.179 20.179
+ cg_eval1d 20 8.0 0.000 0.000 20.179 20.179
+ qs_rho_update_rho 482 13.3 0.002 0.002 18.095 18.095
+ calculate_rho_elec 482 14.3 1.792 1.792 18.093 18.093
+ density_rs2pw 482 15.3 0.007 0.007 16.058 16.058
+ gspace_mixing 376 13.2 0.944 0.944 11.874 11.874
+ sum_up_and_integrate 461 16.0 0.299 0.299 9.487 9.487
+ integrate_v_rspace 461 17.0 0.769 0.769 9.188 9.188
+ potential_pw2rs 461 18.0 0.037 0.037 8.391 8.391
+ qs_vxc_create 461 16.0 0.005 0.005 7.387 7.387
+ xc_vxc_pw_create 461 17.0 1.124 1.124 7.382 7.382
+ pulay_mixing 376 14.2 6.597 6.597 6.606 6.606
+ xc_rho_set_and_dset_create 461 18.0 0.010 0.010 6.257 6.257
+ xc_functional_eval 461 19.0 5.878 5.878 5.878 5.878
+ pw_scatter_s 2241 19.0 4.793 4.793 4.793 4.793
+ init_scf_run 53 11.1 0.004 0.004 4.744 4.744
+ scf_env_initial_rho_setup 53 12.1 0.002 0.002 4.727 4.727
+ pw_gather_s 1960 18.8 4.718 4.718 4.718 4.718
+ pw_poisson_solve 461 16.0 2.806 2.806 4.107 4.107
+ pw_copy 3227 18.0 2.889 2.889 2.889 2.889
+ mixing_init 53 13.1 2.537 2.537 2.537 2.537
+ fft_wrap_pw1pw2_20 943 18.6 0.163 0.163 2.457 2.457
+ wfi_extrapolate 53 13.1 0.004 0.004 2.094 2.094
+ qs_ks_update_qs_env_forces 32 10.2 0.000 0.000 2.016 2.016
+ pw_axpy 1907 16.2 1.523 1.523 1.523 1.523
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2017-10-31 13:55:01.986
+ ***** ** *** *** ** PROGRAM RAN ON lenovo700
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 17509
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/WP1/nom
+ ad-lab-base/parsers/cp2k/regtests/cp2
+ k_2.6.2/geo_opt/geometry_formats/defa
+ ult
diff --git a/regtests/cp2k_2.6.2/md/print_settings/H2O-32-1.cell b/regtests/cp2k_2.6.2/md/print_settings/H2O-32-1.cell
new file mode 100644
index 0000000000000000000000000000000000000000..29e79d9a618569f693273f9a8fae6a5abff8c14e
--- /dev/null
+++ b/regtests/cp2k_2.6.2/md/print_settings/H2O-32-1.cell
@@ -0,0 +1,12 @@
+# Step Time [fs] Ax [Angstrom] Ay [Angstrom] Az [Angstrom] Bx [Angstrom] By [Angstrom] Bz [Angstrom] Cx [Angstrom] Cy [Angstrom] Cz [Angstrom] Volume [Angstrom^3]
+ 0 0.000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
+ 1 0.500 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
+ 2 1.000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
+ 3 1.500 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
+ 4 2.000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
+ 5 2.500 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
+ 6 3.000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
+ 7 3.500 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
+ 8 4.000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
+ 9 4.500 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
+ 10 5.000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 0.0000000000 0.0000000000 0.0000000000 9.8528000000 956.4868456940
diff --git a/regtests/cp2k_2.6.2/md/print_settings/H2O-32-1.ener b/regtests/cp2k_2.6.2/md/print_settings/H2O-32-1.ener
new file mode 100644
index 0000000000000000000000000000000000000000..29cd75545fcef1a7a360aa3ce0ededc93d5332b7
--- /dev/null
+++ b/regtests/cp2k_2.6.2/md/print_settings/H2O-32-1.ener
@@ -0,0 +1,5 @@
+# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]
+ 0 0.000000 0.007125335 300.000000000 -34.330396471 -34.323271136 0.000000000
+ 3 1.500000 0.004815598 202.752506973 -34.327998978 -34.323183380 1.837741619
+ 6 3.000000 0.005184860 218.299664775 -34.328412394 -34.323227533 1.804586368
+ 9 4.500000 0.005371243 226.146979313 -34.328598255 -34.323227013 1.819971947
diff --git a/regtests/cp2k_2.6.2/md/print_settings/H2O-32-1.restart b/regtests/cp2k_2.6.2/md/print_settings/H2O-32-1.restart
new file mode 100644
index 0000000000000000000000000000000000000000..57613734d6fdf182cbd60f7c9720b1960a51ae26
--- /dev/null
+++ b/regtests/cp2k_2.6.2/md/print_settings/H2O-32-1.restart
@@ -0,0 +1,186 @@
+ # Version information for this restart file
+ # current date 2017-10-31 17:50:49.271
+ # current working dir /home/lauri/Dropbox/nomad-dev/WP1/nomad-lab-base/parsers/cp2k/regtests/cp2k_2.6.2/md/print_settings
+ # Program compiled at ma 13.6.2016 11.25.35 +0300
+ # Program compiled on lenovo700
+ # Program compiled for Linux-x86-64-gfortran_basic
+ # Source code revision number svn:15893
+ &GLOBAL
+ PRINT_LEVEL MEDIUM
+ PROJECT_NAME H2O-32
+ RUN_TYPE MD
+ &END GLOBAL
+ &MOTION
+ &MD
+ ENSEMBLE NVE
+ STEPS 10
+ TIMESTEP 4.9999999999999994E-01
+ STEP_START_VAL 10
+ TIME_START_VAL 4.9999999999999982E+00
+ ECONS_START_VAL -3.4323271136444127E+01
+ TEMPERATURE 3.0000000000000000E+02
+ &AVERAGES T
+ &RESTART_AVERAGES
+ ITIMES_START 1
+ AVECPU 2.0361026731996392E+00
+ AVEHUGONIOT 0.0000000000000000E+00
+ AVETEMP_BARO 0.0000000000000000E+00
+ AVEPOT -3.4328507994982211E+01
+ AVEKIN 5.2904284572055657E-03
+ AVETEMP 2.2274442444397368E+02
+ AVEKIN_QM 0.0000000000000000E+00
+ AVETEMP_QM 0.0000000000000000E+00
+ AVEVOL 6.4546932590671622E+03
+ AVECELL_A 1.8619093642095663E+01
+ AVECELL_B 1.8619093642095663E+01
+ AVECELL_C 1.8619093642095663E+01
+ AVEALPHA 9.0000000000000000E+01
+ AVEBETA 9.0000000000000000E+01
+ AVEGAMMA 9.0000000000000000E+01
+ AVE_ECONS 2.6851773896551094E+00
+ AVE_PRESS -4.5584290676900036E+02
+ AVE_PXX -1.4444922892417906E+03
+ &END RESTART_AVERAGES
+ &END AVERAGES
+ &PRINT
+ &ENERGY SILENT
+ &EACH
+ MD 3
+ &END EACH
+ &END ENERGY
+ &END PRINT
+ &END MD
+ &PRINT
+ &TRAJECTORY SILENT
+ ADD_LAST NUMERIC
+ &EACH
+ MD 3
+ &END EACH
+ &END TRAJECTORY
+ &CELL MEDIUM
+ &END CELL
+ &VELOCITIES SILENT
+ ADD_LAST NUMERIC
+ &EACH
+ MD 3
+ &END EACH
+ &END VELOCITIES
+ &FORCES SILENT
+ ADD_LAST NUMERIC
+ &EACH
+ MD 3
+ &END EACH
+ &END FORCES
+ &STRESS MEDIUM
+ &END STRESS
+ &END PRINT
+ &END MOTION
+ &FORCE_EVAL
+ METHOD QS
+ STRESS_TENSOR ANALYTICAL
+ &DFT
+ BASIS_SET_FILE_NAME ../../BASIS_SET
+ POTENTIAL_FILE_NAME ../../GTH_POTENTIALS
+ &SCF
+ SCF_GUESS ATOMIC
+ &PRINT
+ &RESTART OFF
+ &END RESTART
+ &END PRINT
+ &END SCF
+ &QS
+ EPS_DEFAULT 9.9999999999999998E-13
+ EXTRAPOLATION PS
+ EXTRAPOLATION_ORDER 3
+ &END QS
+ &MGRID
+ CUTOFF 2.0000000000000000E+02
+ REL_CUTOFF 3.0000000000000000E+01
+ &END MGRID
+ &XC
+ DENSITY_CUTOFF 1.0000000000000000E-10
+ GRADIENT_CUTOFF 1.0000000000000000E-10
+ TAU_CUTOFF 1.0000000000000000E-10
+ &XC_FUNCTIONAL NO_SHORTCUT
+ &PADE T
+ &END PADE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &SUBSYS
+ &CELL
+ A 9.8528000000000002E+00 0.0000000000000000E+00 0.0000000000000000E+00
+ B 0.0000000000000000E+00 9.8528000000000002E+00 0.0000000000000000E+00
+ C 0.0000000000000000E+00 0.0000000000000000E+00 9.8528000000000002E+00
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END CELL
+ &COORD
+O 2.2916014875365640E+00 9.1431763259661576E+00 5.0868100687592195E+00
+O 1.2366834077559758E+00 2.4077552776368130E+00 7.7630044422558484E+00
+H 1.6909790671242531E+00 9.8235337924223973E+00 5.5042564093642099E+00
+H 3.1130341663852827E+00 9.0372111809879208E+00 5.6100739746439290E+00
+H 5.6520704776688990E-01 3.0441761067190227E+00 8.1734257298704680E+00
+H 1.8669280879200694E+00 2.9877213524408646E+00 7.2364955946421139E+00
+ &END COORD
+ &VELOCITY
+ 1.6002631268526558E-04 -3.8330777538316441E-05 1.5366243314343522E-05
+ -1.2693807804078539E-04 -5.1514517930570524E-07 -7.2621411450565928E-05
+ 1.7709292292150271E-05 -3.2578140177274173E-04 -2.5785159470930532E-05
+ -1.5067044782202973E-03 -1.7004890732398277E-04 -3.6516053711636609E-04
+ 3.0792641968561290E-05 6.8867188906561244E-04 8.4313211607861993E-04
+ 7.4246807566395452E-04 3.6141271394655056E-04 5.7490894909811852E-04
+ &END VELOCITY
+ &KIND H
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q1
+ &BASIS
+ 2
+ 1 0 0 4 2
+ 0.8374435000900000E+01 -0.2389437320000000E-01 0.0000000000000000E+00
+ 0.1805868146000000E+01 -0.1397943259000000E+00 0.0000000000000000E+00
+ 0.4852531032000000E+00 -0.2530970874000000E+00 0.0000000000000000E+00
+ 0.1658235797000000E+00 -0.6955307423000000E+00 0.1000000000000000E+01
+ 2 1 1 1 1
+ 0.7000000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: H
+ # Basis set read from the basis set filename: ../../BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 1
+ 0.2000000000000000E+00 2 -0.4180236800000000E+01 0.7250748200000000E+00
+ 0
+ # Potential name: GTH-PADE-Q1 for symbol: H
+ # Potential read from the potential filename: ../../GTH_POTENTIALS
+ &END POTENTIAL
+ &END KIND
+ &KIND O
+ BASIS_SET DZVP-GTH-PADE
+ POTENTIAL GTH-PADE-q6
+ &BASIS
+ 2
+ 2 0 1 4 2 2
+ 0.8304404230499999E+01 0.1510163077000000E+00 0.0000000000000000E+00 -0.9956780470000000E-01 0.0000000000000000E+00
+ 0.2457945246100000E+01 -0.3931938740000000E-01 0.0000000000000000E+00 -0.3011430914000000E+00 0.0000000000000000E+00
+ 0.7597363524000000E+00 -0.6971729792000000E+00 0.0000000000000000E+00 -0.4750852730000000E+00 0.0000000000000000E+00
+ 0.2136387585000000E+00 -0.3841125601000000E+00 0.1000000000000000E+01 -0.3798775565000000E+00 0.1000000000000000E+01
+ 3 2 2 1 1
+ 0.8000000000000000E+00 0.1000000000000000E+01
+ # Basis set name: DZVP-GTH-PADE for symbol: O
+ # Basis set read from the basis set filename: ../../BASIS_SET
+ &END BASIS
+ &POTENTIAL
+ 2 4
+ 0.2476208600000000E+00 2 -0.1658031797000000E+02 0.2395700920000000E+01
+ 2
+ 0.2217861400000000E+00 1 0.1826691718000000E+02
+ 0.2568289000000000E+00 0
+ # Potential name: GTH-PADE-Q6 for symbol: O
+ # Potential read from the potential filename: ../../GTH_POTENTIALS
+ &END POTENTIAL
+ &END KIND
+ &TOPOLOGY
+ NUMBER_OF_ATOMS 6
+ MULTIPLE_UNIT_CELL 1 1 1
+ &END TOPOLOGY
+ &END SUBSYS
+ &END FORCE_EVAL
diff --git a/regtests/cp2k_2.6.2/md/print_settings/H2O-32-1.stress b/regtests/cp2k_2.6.2/md/print_settings/H2O-32-1.stress
new file mode 100644
index 0000000000000000000000000000000000000000..c5a727953c56876ef51421882267476477a0013a
--- /dev/null
+++ b/regtests/cp2k_2.6.2/md/print_settings/H2O-32-1.stress
@@ -0,0 +1,12 @@
+# Step Time [fs] xx [bar] xy [bar] xz [bar] yx [bar] yy [bar] yz [bar] zx [bar] zy [bar] zz [bar]
+ 0 0.000 3188.5381565467 -910.2707492147 -386.3720503451 -910.2707492147 1595.9782110598 -95.0502014410 -386.3720503451 -95.0502014410 1388.9989761559
+ 1 0.500 2768.9454897172 -1030.8010041752 -1513.5283901605 -1030.8010041752 2170.9082578351 47.6901641714 -1513.5283901605 47.6901641714 1394.4156422630
+ 2 1.000 2027.6966344004 -964.6037791919 -2366.5620483656 -964.6037791919 2426.0161743730 188.1902150437 -2366.5620483656 188.1902150437 1220.5743970236
+ 3 1.500 1001.4586030693 -707.6691243940 -2822.0793506936 -707.6691243940 2310.4643572158 298.8886807875 -2822.0793506936 298.8886807875 886.4284757691
+ 4 2.000 -223.0759992619 -289.5766423965 -2838.1956670980 -289.5766423965 1838.3430325624 354.9795374366 -2838.1956670980 354.9795374366 428.7697054591
+ 5 2.500 -1516.4620326882 228.5480546051 -2450.2192168589 228.5480546051 1087.8444542250 342.5326078152 -2450.2192168589 342.5326078152 -92.3575964328
+ 6 3.000 -2718.1530466205 766.6607468116 -1746.3712491068 766.6607468116 178.2562259178 261.5771290575 -1746.3712491068 261.5771290575 -603.1238347886
+ 7 3.500 -3655.8283071244 1243.5845231699 -836.4733793151 1243.5845231699 -760.6918189509 123.9547839784 -836.4733793151 123.9547839784 -1032.7376376763
+ 8 4.000 -4180.4600166230 1592.2212773121 173.2273916320 1592.2212773121 -1611.4078109125 -51.2035587799 173.2273916320 -51.2035587799 -1323.8694355803
+ 9 4.500 -4207.7062193525 1768.3572863524 1188.7544063041 1768.3572863524 -2279.0968250839 -241.6347039653 1188.7544063041 -241.6347039653 -1433.8355926924
+ 10 5.000 -3741.3379979342 1754.0704259022 2125.6524791911 1754.0704259022 -2698.5126532575 -423.9403447230 2125.6524791911 -423.9403447230 -1336.7518279209
diff --git a/regtests/cp2k_2.6.2/md/print_settings/H2O-32-frc-1.xyz b/regtests/cp2k_2.6.2/md/print_settings/H2O-32-frc-1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4a7993a23fb80edc68bfcb7cb64c1bc8f798b2ad
--- /dev/null
+++ b/regtests/cp2k_2.6.2/md/print_settings/H2O-32-frc-1.xyz
@@ -0,0 +1,40 @@
+ 6
+ i = 0, time = 0.000, E = -34.3303964710
+ O -0.0051113524 -0.0116682698 -0.0173716502
+ O 0.0031727484 -0.0214847893 0.0029206097
+ H -0.0111148574 0.0131903452 0.0096270538
+ H 0.0162471668 -0.0006417640 0.0094661991
+ H -0.0139497666 0.0106352478 0.0061900539
+ H 0.0114080321 0.0105987085 -0.0115332886
+ 6
+ i = 3, time = 1.500, E = -34.3279989781
+ O 0.0301292557 -0.0149239480 0.0029973834
+ O 0.0129491199 -0.0427906935 -0.0000589924
+ H -0.0044049345 0.0095586397 0.0110741967
+ H -0.0277182746 0.0053527699 -0.0114121937
+ H -0.0306922598 0.0256759188 0.0156813735
+ H 0.0181696678 0.0166148326 -0.0176304536
+ 6
+ i = 6, time = 3.000, E = -34.3284123938
+ O 0.0281662678 -0.0046881479 0.0148296955
+ O 0.0060040547 -0.0146480193 -0.0040490901
+ H 0.0108475167 -0.0051588873 0.0044067330
+ H -0.0408814111 0.0095038932 -0.0166358603
+ H -0.0090712790 0.0095284617 0.0056498749
+ H 0.0020807572 0.0046966693 -0.0023430550
+ 6
+ i = 9, time = 4.500, E = -34.3285982555
+ O 0.0012986124 0.0055958132 0.0080268729
+ O -0.0037946089 0.0215470472 -0.0028031321
+ H 0.0202015298 -0.0144688984 -0.0006764244
+ H -0.0224236823 0.0088983437 -0.0046822398
+ H 0.0178766967 -0.0138368861 -0.0111595296
+ H -0.0149760490 -0.0087128434 0.0128179743
+ 6
+ i = 10, time = 5.000, E = -34.3282870379
+ O -0.0113686409 0.0076384898 0.0006427492
+ O -0.0055062210 0.0286073756 -0.0018076711
+ H 0.0202130994 -0.0147546410 -0.0010870336
+ H -0.0091230759 0.0072344012 0.0031139494
+ H 0.0227426182 -0.0183175217 -0.0146901267
+ H -0.0178560776 -0.0112779270 0.0153524783
diff --git a/regtests/cp2k_2.6.2/md/print_settings/H2O-32-pos-1.xyz b/regtests/cp2k_2.6.2/md/print_settings/H2O-32-pos-1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..a87b595bc83ebebf9cd3d1e0ec74f8bbbede05e3
--- /dev/null
+++ b/regtests/cp2k_2.6.2/md/print_settings/H2O-32-pos-1.xyz
@@ -0,0 +1,40 @@
+ 6
+ i = 0, time = 0.000, E = -34.3303964710
+ O 2.2803980000 9.1465390000 5.0886960000
+ O 1.2517030000 2.4062610000 7.7699080000
+ H 1.7620190000 9.8204290000 5.5284540000
+ H 3.0959870000 9.1070880000 5.5881860000
+ H 0.5541290000 2.9826340000 8.0820240000
+ H 1.7712570000 2.9547790000 7.1821810000
+ 6
+ i = 3, time = 1.500, E = -34.3279989781
+ O 2.2816569948 9.1463220223 5.0875919643
+ O 1.2464808250 2.4089259514 7.7679581102
+ H 1.7376017910 9.8176768475 5.5110703534
+ H 3.1398366791 9.0773366634 5.6100676793
+ H 0.5816795339 2.9798971014 8.0968435085
+ H 1.7872918494 2.9513202206 7.2111353246
+ 6
+ i = 6, time = 3.000, E = -34.3284123938
+ O 2.2848116168 9.1451387997 5.0866494510
+ O 1.2420611951 2.4088940254 7.7660011551
+ H 1.7090732160 9.8245375564 5.5052476019
+ H 3.1557721856 9.0533599447 5.6206772705
+ H 0.5788535575 3.0026992793 8.1272265032
+ H 1.8213326965 2.9646247282 7.2224917951
+ 6
+ i = 9, time = 4.500, E = -34.3285982555
+ O 2.2898069785 9.1436252146 5.0866444773
+ O 1.2380505706 2.4078718032 7.7637918013
+ H 1.6920290647 9.8261894866 5.5044715741
+ H 3.1289538455 9.0395163855 5.6142598682
+ H 0.5662695747 3.0355160242 8.1632992842
+ H 1.8577079508 2.9830741256 7.2311516146
+ 6
+ i = 10, time = 5.000, E = -34.3282870379
+ O 2.2916014875 9.1431763260 5.0868100688
+ O 1.2366834078 2.4077552776 7.7630044423
+ H 1.6909790671 9.8235337924 5.5042564094
+ H 3.1130341664 9.0372111810 5.6100739746
+ H 0.5652070478 3.0441761067 8.1734257299
+ H 1.8669280879 2.9877213524 7.2364955946
diff --git a/regtests/cp2k_2.6.2/md/print_settings/H2O-32-vel-1.xyz b/regtests/cp2k_2.6.2/md/print_settings/H2O-32-vel-1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..0a0ec0098a8c2b9b5cc4fde08e170d940dcb944f
--- /dev/null
+++ b/regtests/cp2k_2.6.2/md/print_settings/H2O-32-vel-1.xyz
@@ -0,0 +1,40 @@
+ 6
+ i = 0, time = 0.000, E = -34.3303964710
+ O 0.0000299284 0.0000082360 -0.0000216368
+ O -0.0001665963 0.0001143863 -0.0000622640
+ H -0.0005732926 -0.0003112611 -0.0007149779
+ H 0.0013083605 -0.0009262219 0.0006258560
+ H 0.0012002313 -0.0003701042 0.0002810523
+ H 0.0002340810 -0.0003388418 0.0011398583
+ 6
+ i = 3, time = 1.500, E = -34.3279989781
+ O 0.0000621568 -0.0000228735 -0.0000367647
+ O -0.0001473763 0.0000386669 -0.0000579038
+ H -0.0008685849 0.0001182914 -0.0003346940
+ H 0.0010596831 -0.0008456506 0.0005633905
+ H 0.0003617154 0.0003083317 0.0006884934
+ H 0.0007905658 0.0001699508 0.0005825225
+ 6
+ i = 6, time = 3.000, E = -34.3284123938
+ O 0.0001292006 -0.0000447573 -0.0000155271
+ O -0.0001250624 -0.0000282456 -0.0000631128
+ H -0.0007644774 0.0001977514 -0.0000665600
+ H -0.0001786192 -0.0005869829 0.0000473549
+ H -0.0003829438 0.0009687598 0.0010934476
+ H 0.0011720378 0.0005579199 0.0002160526
+ 6
+ i = 9, time = 4.500, E = -34.3285982555
+ O 0.0001635949 -0.0000430207 0.0000122940
+ O -0.0001236421 -0.0000182885 -0.0000709875
+ H -0.0002096270 -0.0001613961 -0.0000158655
+ H -0.0013292509 -0.0002607972 -0.0003563387
+ H -0.0001976950 0.0008695436 0.0009885390
+ H 0.0009271520 0.0004738628 0.0004164474
+ 6
+ i = 10, time = 5.000, E = -34.3282870379
+ O 0.0001600263 -0.0000383308 0.0000153662
+ O -0.0001269381 -0.0000005151 -0.0000726214
+ H 0.0000177093 -0.0003257814 -0.0000257852
+ H -0.0015067045 -0.0001700489 -0.0003651605
+ H 0.0000307926 0.0006886719 0.0008431321
+ H 0.0007424681 0.0003614127 0.0005749089
diff --git a/regtests/cp2k_2.6.2/md/print_settings/H2O-32.inp b/regtests/cp2k_2.6.2/md/print_settings/H2O-32.inp
new file mode 100644
index 0000000000000000000000000000000000000000..9a44dc8f107e95ac6f816f086a0a657f03691209
--- /dev/null
+++ b/regtests/cp2k_2.6.2/md/print_settings/H2O-32.inp
@@ -0,0 +1,93 @@
+&FORCE_EVAL
+ METHOD QS
+ STRESS_TENSOR ANALYTICAL
+ &DFT
+ BASIS_SET_FILE_NAME ../../BASIS_SET
+ POTENTIAL_FILE_NAME ../../GTH_POTENTIALS
+ &MGRID
+ CUTOFF 200
+ REL_CUTOFF 30
+ &END MGRID
+ &QS
+ EPS_DEFAULT 1.0E-12
+ WF_INTERPOLATION PS
+ EXTRAPOLATION_ORDER 3
+ &END QS
+ &SCF
+ SCF_GUESS ATOMIC
+ &PRINT
+ &RESTART OFF
+ &END
+ &END
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL Pade
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &SUBSYS
+ &CELL
+ ABC 9.8528 9.8528 9.8528
+ &END CELL
+ &COORD
+ O 2.280398 9.146539 5.088696
+ O 1.251703 2.406261 7.769908
+ H 1.762019 9.820429 5.528454
+ H 3.095987 9.107088 5.588186
+ H 0.554129 2.982634 8.082024
+ H 1.771257 2.954779 7.182181
+ &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
+&END FORCE_EVAL
+&GLOBAL
+ PROJECT H2O-32
+ RUN_TYPE MD
+ PRINT_LEVEL MEDIUM
+&END GLOBAL
+&MOTION
+ &MD
+ ENSEMBLE NVE
+ STEPS 10
+ TIMESTEP 0.5
+ TEMPERATURE 300.0
+ &PRINT
+ &ENERGY
+ &EACH
+ MD 3
+ &END EACH
+ &END ENERGY
+ &END PRINT
+ &END MD
+ &PRINT
+ &CELL MEDIUM
+ &END CELL
+ &VELOCITIES
+ ADD_LAST NUMERIC
+ &EACH
+ MD 3
+ &END EACH
+ &END VELOCITIES
+ &FORCES
+ ADD_LAST NUMERIC
+ &EACH
+ MD 3
+ &END EACH
+ &END FORCES
+ &STRESS MEDIUM
+ &END STRESS
+ &TRAJECTORY
+ ADD_LAST NUMERIC
+ &EACH
+ MD 3
+ &END EACH
+ &END TRAJECTORY
+ &END PRINT
+&END MOTION
diff --git a/regtests/cp2k_2.6.2/md/print_settings/unittest.out b/regtests/cp2k_2.6.2/md/print_settings/unittest.out
new file mode 100644
index 0000000000000000000000000000000000000000..7cc1efe2dce979a24e6d2df877cf34b93b8fad0a
--- /dev/null
+++ b/regtests/cp2k_2.6.2/md/print_settings/unittest.out
@@ -0,0 +1,2487 @@
+ 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 2017-10-31 17:50:27.962
+ ***** ** *** *** ** PROGRAM STARTED ON lenovo700
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 7972
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/WP1/nom
+ ad-lab-base/parsers/cp2k/regtests/cp2
+ k_2.6.2/md/print_settings
+
+ 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 ma 13.6.2016 11.25.35 +0300
+ CP2K| Program compiled on lenovo700
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name H2O-32.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-32
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type MD
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level MEDIUM
+ 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 7961764 7961764 7961764 7961764
+ MEMORY| MemFree 459328 459328 459328 459328
+ MEMORY| Buffers 176928 176928 176928 176928
+ MEMORY| Cached 2004844 2004844 2004844 2004844
+ MEMORY| Slab 803512 803512 803512 803512
+ MEMORY| SReclaimable 733936 733936 733936 733936
+ MEMORY| MemLikelyFree 3375036 3375036 3375036 3375036
+
+
+ *** 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]: 956.487
+ CELL_TOP| Vector a [angstrom 9.853 0.000 0.000 |a| = 9.853
+ CELL_TOP| Vector b [angstrom 0.000 9.853 0.000 |b| = 9.853
+ CELL_TOP| Vector c [angstrom 0.000 0.000 9.853 |c| = 9.853
+ 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
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ CELL| Volume [angstrom^3]: 956.487
+ CELL| Vector a [angstrom]: 9.853 0.000 0.000 |a| = 9.853
+ CELL| Vector b [angstrom]: 0.000 9.853 0.000 |b| = 9.853
+ CELL| Vector c [angstrom]: 0.000 0.000 9.853 |c| = 9.853
+ 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]: 956.487
+ CELL_REF| Vector a [angstrom 9.853 0.000 0.000 |a| = 9.853
+ CELL_REF| Vector b [angstrom 0.000 9.853 0.000 |b| = 9.853
+ CELL_REF| Vector c [angstrom 0.000 0.000 9.853 |c| = 9.853
+ 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) **
+ ** **
+ *******************************************************************************
+
+ 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: 1.0E-06
+ QS| eps_filter_matrix: 0.0E+00
+ QS| eps_core_charge: 1.0E-14
+ QS| eps_rho_gspace: 1.0E-12
+ QS| eps_rho_rspace: 1.0E-12
+ QS| eps_gvg_rspace: 1.0E-06
+ QS| eps_ppl: 1.0E-02
+ QS| eps_ppnl: 1.0E-08
+
+
+ ATOMIC KIND INFORMATION
+
+ 1. Atomic kind: O Number of atoms: 2
+
+ 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: 4
+
+ 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: 6
+ - Shell sets: 12
+ - Shells: 22
+ - Primitive Cartesian functions: 30
+ - Cartesian basis functions: 48
+ - Spherical basis functions: 46
+
+ 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 2.280398 9.146539 5.088696 6.00 15.9994
+ 2 1 O 8 1.251703 2.406261 7.769908 6.00 15.9994
+ 3 2 H 1 1.762019 9.820429 5.528454 1.00 1.0079
+ 4 2 H 1 3.095987 9.107088 5.588186 1.00 1.0079
+ 5 2 H 1 0.554129 2.982634 8.082024 1.00 1.0079
+ 6 2 H 1 1.771257 2.954779 7.182181 1.00 1.0079
+
+
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 50
+ 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: DIRECT_P_MIXING
+ --------------------------------------------------------
+ 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 -45 44 Points: 90
+ PW_GRID| Bounds 2 -45 44 Points: 90
+ PW_GRID| Bounds 3 -45 44 Points: 90
+ PW_GRID| Volume element (a.u.^3) 0.8854E-02 Volume (a.u.^3) 6454.6933
+ 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 -27 26 Points: 54
+ PW_GRID| Bounds 2 -27 26 Points: 54
+ PW_GRID| Bounds 3 -27 26 Points: 54
+ PW_GRID| Volume element (a.u.^3) 0.4099E-01 Volume (a.u.^3) 6454.6933
+ 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 -13 13 Points: 27
+ PW_GRID| Bounds 2 -13 13 Points: 27
+ PW_GRID| Bounds 3 -13 13 Points: 27
+ PW_GRID| Volume element (a.u.^3) 0.3279 Volume (a.u.^3) 6454.6933
+ 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 -9 8 Points: 18
+ PW_GRID| Bounds 2 -9 8 Points: 18
+ PW_GRID| Bounds 3 -9 8 Points: 18
+ PW_GRID| Volume element (a.u.^3) 1.107 Volume (a.u.^3) 6454.6933
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 1
+ RS_GRID| Bounds 1 -45 44 Points: 90
+ RS_GRID| Bounds 2 -45 44 Points: 90
+ RS_GRID| Bounds 3 -45 44 Points: 90
+
+ RS_GRID| Information for grid number 2
+ RS_GRID| Bounds 1 -27 26 Points: 54
+ RS_GRID| Bounds 2 -27 26 Points: 54
+ RS_GRID| Bounds 3 -27 26 Points: 54
+
+ RS_GRID| Information for grid number 3
+ RS_GRID| Bounds 1 -13 13 Points: 27
+ RS_GRID| Bounds 2 -13 13 Points: 27
+ RS_GRID| Bounds 3 -13 13 Points: 27
+
+ RS_GRID| Information for grid number 4
+ RS_GRID| Bounds 1 -9 8 Points: 18
+ RS_GRID| Bounds 2 -9 8 Points: 18
+ RS_GRID| Bounds 3 -9 8 Points: 18
+
+ DISTRIBUTION OF THE PARTICLES (ROWS)
+ Process row Number of particles Number of matrix rows
+ 0 6 -1
+ Sum 6 -1
+
+ DISTRIBUTION OF THE PARTICLES (COLUMNS)
+ Process col Number of particles Number of matrix columns
+ 0 6 -1
+ Sum 6 -1
+
+ MD| Molecular Dynamics Protocol
+ MD| Ensemble Type NVE
+ MD| Number of Time Steps 10
+ MD| Time Step [fs] 0.50
+ MD| Temperature [K] 300.00
+ MD| Temperature tolerance [K] 0.00
+ MD| Print MD information every 1 step(s)
+ MD| File type Print frequency[steps] File names
+ MD| Coordinates 3 H2O-32-pos-1.xyz
+ MD| Velocities 3 H2O-32-vel-1.xyz
+ MD| Energies 3 H2O-32-1.ener
+ MD| Dump 20 H2O-32-1.restart
+
+ ROT| Rotational Analysis Info
+ ROT| Principal axes and moments of inertia in atomic units:
+ ROT| 1 2 3
+ ROT| EIGENVALUES 0.176891422E+05 0.311778776E+07 0.312664946E+07
+ ROT| X -0.144517578 0.888853595 0.434803354
+ ROT| Y -0.922146151 -0.280330864 0.266572848
+ ROT| Z 0.358833034 -0.362427777 0.860165658
+ ROT| Numer of Rotovibrational vectors: 6
+
+ Calculation of degrees of freedom
+ Number of atoms: 6
+ Number of Intramolecular constraints: 0
+ Number of Intermolecular constraints: 0
+ Invariants(translation + rotations): 3
+ Degrees of freedom: 15
+
+
+ Restraints Information
+ Number of Intramolecular restraints: 0
+ Number of Intermolecular restraints: 0
+ ************************** Velocities initialization **************************
+ Initial Temperature 300.00 K
+ COM velocity: 0.000000000000 -0.000000000000 -0.000000000000
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 42
+ Total number of matrix elements: 2410
+ Average number of particle pairs: 42
+ Maximum number of particle pairs: 42
+ Average number of matrix element: 2410
+ Maximum number of matrix elements: 2410
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ 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
+ 16 16.000 1.000
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002170 -0.0000002170
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000001637
+ Total charge density g-space grids: -0.0000001637
+
+ 1 P_Mix/Diag. 0.40E+00 0.2 1.05352258 -34.0188901133 -3.40E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002783 -0.0000002783
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002249
+ Total charge density g-space grids: -0.0000002249
+
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.62083394 -34.1458289065 -1.27E-01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002918 -0.0000002918
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002385
+ Total charge density g-space grids: -0.0000002385
+
+ 3 P_Mix/Diag. 0.40E+00 0.2 0.37286315 -34.2212938321 -7.55E-02
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000003015 -0.0000003015
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002482
+ Total charge density g-space grids: -0.0000002482
+
+ 4 P_Mix/Diag. 0.40E+00 0.2 0.22179103 -34.2654647104 -4.42E-02
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000003071 -0.0000003071
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002537
+ Total charge density g-space grids: -0.0000002537
+
+ 5 P_Mix/Diag. 0.40E+00 0.2 0.13209640 -34.2916072186 -2.61E-02
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000003104 -0.0000003104
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002571
+ Total charge density g-space grids: -0.0000002571
+
+ 6 P_Mix/Diag. 0.40E+00 0.2 0.07865708 -34.3071779376 -1.56E-02
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000003124 -0.0000003124
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002590
+ Total charge density g-space grids: -0.0000002590
+
+ 7 DIIS/Diag. 0.72E-03 0.2 0.04636610 -34.3164833578 -9.31E-03
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000003151 -0.0000003151
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002618
+ Total charge density g-space grids: -0.0000002618
+
+ 8 DIIS/Diag. 0.20E-04 0.2 0.00009762 -34.3303964698 -1.39E-02
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000003152 -0.0000003152
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002618
+ Total charge density g-space grids: -0.0000002618
+
+ 9 DIIS/Diag. 0.49E-05 0.2 0.00001488 -34.3303964709 -1.14E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000003151 -0.0000003151
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002618
+ Total charge density g-space grids: -0.0000002618
+
+ 10 DIIS/Diag. 0.52E-05 0.2 0.00000662 -34.3303964709 -1.92E-11
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -16.0000003151 -0.0000003151
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002618
+ Total charge density g-space grids: -0.0000002618
+
+ Overlap energy of the core charge distribution: 0.00000017581306
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.75907029299689
+ Hartree energy: 35.86422520296502
+ Exchange-correlation energy: -8.28791105089048
+
+ Total energy: -34.33039647094519
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.632241 -0.632241
+ 2 O 1 6.631909 -0.631909
+ 3 H 2 0.683116 0.316884
+ 4 H 2 0.688086 0.311914
+ 5 H 2 0.680282 0.319718
+ 6 H 2 0.684365 0.315635
+ # Total charge 16.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.553 -0.553
+ 2 O 1 6.000 6.549 -0.549
+ 3 H 2 1.000 0.726 0.274
+ 4 H 2 1.000 0.726 0.274
+ 5 H 2 1.000 0.722 0.278
+ 6 H 2 1.000 0.724 0.276
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000003152 -0.0000003152
+ Core density on regular grids: 16.0000000534 0.0000000534
+ Total charge density on r-space grids: -0.0000002618
+ Total charge density g-space grids: -0.0000002618
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.330396470966519
+
+
+ MD_ENERGIES| Initialization proceeding
+
+
+ ******************************** GO CP2K GO! **********************************
+ INITIAL POTENTIAL ENERGY[hartree] = -0.343303964710E+02
+ INITIAL KINETIC ENERGY[hartree] = 0.712533452240E-02
+ INITIAL TEMPERATURE[K] = 300.000
+ INITIAL PRESSURE[bar] = 0.205783844792E+04
+ INITIAL VOLUME[bohr^3] = 0.645469325907E+04
+ INITIAL CELL LNTHS[bohr] = 0.1861909E+02 0.1861909E+02 0.1861909E+02
+ INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
+ ******************************** GO CP2K GO! **********************************
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 42
+ Total number of matrix elements: 2410
+ Average number of particle pairs: 42
+ Maximum number of particle pairs: 42
+ Average number of matrix element: 2410
+ Maximum number of matrix elements: 2410
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002766 -0.0000002766
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002250
+ Total charge density g-space grids: -0.0000002250
+
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.02774880 -34.3296113933 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002734 -0.0000002734
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002218
+ Total charge density g-space grids: -0.0000002218
+
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.01951991 -34.3296787431 -6.73E-05
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002744 -0.0000002744
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002228
+ Total charge density g-space grids: -0.0000002228
+
+ 3 DIIS/Diag. 0.49E-03 0.2 0.01031306 -34.3297192958 -4.06E-05
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002751 -0.0000002751
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002235
+ Total charge density g-space grids: -0.0000002235
+
+ 4 DIIS/Diag. 0.53E-03 0.2 0.00066613 -34.3297788448 -5.95E-05
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002751 -0.0000002751
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002235
+ Total charge density g-space grids: -0.0000002235
+
+ 5 DIIS/Diag. 0.98E-03 0.2 0.00064127 -34.3297784568 3.88E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002751 -0.0000002751
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002235
+ Total charge density g-space grids: -0.0000002235
+
+ 6 DIIS/Diag. 0.54E-03 0.2 0.00079721 -34.3297788111 -3.54E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002752 -0.0000002752
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002236
+ Total charge density g-space grids: -0.0000002236
+
+ 7 DIIS/Diag. 0.15E-04 0.2 0.00001586 -34.3297789923 -1.81E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002752 -0.0000002752
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002236
+ Total charge density g-space grids: -0.0000002236
+
+ 8 DIIS/Diag. 0.28E-05 0.2 0.00000552 -34.3297789925 -1.72E-10
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -16.0000002752 -0.0000002752
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002236
+ Total charge density g-space grids: -0.0000002236
+
+ Overlap energy of the core charge distribution: 0.00000019249220
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.76511274578135
+ Hartree energy: 35.86024116760368
+ Exchange-correlation energy: -8.28935200655925
+
+ Total energy: -34.32977899251168
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.635017 -0.635017
+ 2 O 1 6.631140 -0.631140
+ 3 H 2 0.681075 0.318925
+ 4 H 2 0.687237 0.312763
+ 5 H 2 0.680777 0.319223
+ 6 H 2 0.684755 0.315245
+ # Total charge 16.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.556 -0.556
+ 2 O 1 6.000 6.547 -0.547
+ 3 H 2 1.000 0.727 0.273
+ 4 H 2 1.000 0.722 0.278
+ 5 H 2 1.000 0.723 0.277
+ 6 H 2 1.000 0.725 0.275
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002752 -0.0000002752
+ Core density on regular grids: 16.0000000516 0.0000000516
+ Total charge density on r-space grids: -0.0000002236
+ Total charge density g-space grids: -0.0000002236
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.329778992517717
+
+
+ Centre of mass motion (COM): x = 0.0000001465
+ y = 0.0000001396
+ z = -0.0000001680
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 1
+ TIME [fs] = 0.500000
+ CONSERVED QUANTITY [hartree] = -0.343232456449E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 4.64 4.64
+ ENERGY DRIFT PER ATOM [K] = 0.134159668266E+01 0.000000000000E+00
+ POTENTIAL ENERGY[hartree] = -0.343297789925E+02 -0.343297789925E+02
+ KINETIC ENERGY [hartree] = 0.653334760734E-02 0.653334760734E-02
+ TEMPERATURE [K] = 275.075 275.075
+ PRESSURE [bar] = 0.211142312994E+04 0.211142312994E+04
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 43
+ Total number of matrix elements: 2475
+ Average number of particle pairs: 43
+ Maximum number of particle pairs: 43
+ Average number of matrix element: 2475
+ Maximum number of matrix elements: 2475
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002333 -0.0000002333
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001844
+ Total charge density g-space grids: -0.0000001844
+
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00659104 -34.3287800283 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002336 -0.0000002336
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001848
+ Total charge density g-space grids: -0.0000001848
+
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00501583 -34.3287842906 -4.26E-06
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002335 -0.0000002335
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001847
+ Total charge density g-space grids: -0.0000001847
+
+ 3 DIIS/Diag. 0.21E-03 0.2 0.00258674 -34.3287868703 -2.58E-06
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002334 -0.0000002334
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001846
+ Total charge density g-space grids: -0.0000001846
+
+ 4 DIIS/Diag. 0.19E-03 0.2 0.00030267 -34.3287906412 -3.77E-06
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002334 -0.0000002334
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001846
+ Total charge density g-space grids: -0.0000001846
+
+ 5 DIIS/Diag. 0.48E-03 0.2 0.00029891 -34.3287905806 6.06E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002334 -0.0000002334
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001846
+ Total charge density g-space grids: -0.0000001846
+
+ 6 DIIS/Diag. 0.23E-03 0.2 0.00022635 -34.3287906377 -5.71E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002334 -0.0000002334
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001846
+ Total charge density g-space grids: -0.0000001846
+
+ 7 DIIS/Diag. 0.59E-05 0.2 0.00000475 -34.3287906527 -1.50E-08
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -16.0000002334 -0.0000002334
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001846
+ Total charge density g-space grids: -0.0000001846
+
+ Overlap energy of the core charge distribution: 0.00000020623838
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.75507690270120
+ Hartree energy: 35.86807754887060
+ Exchange-correlation energy: -8.28616421871343
+
+ Total energy: -34.32879065273292
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.637717 -0.637717
+ 2 O 1 6.630730 -0.630730
+ 3 H 2 0.679065 0.320935
+ 4 H 2 0.686456 0.313544
+ 5 H 2 0.681086 0.318914
+ 6 H 2 0.684946 0.315054
+ # Total charge 16.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.559 -0.559
+ 2 O 1 6.000 6.546 -0.546
+ 3 H 2 1.000 0.727 0.273
+ 4 H 2 1.000 0.719 0.281
+ 5 H 2 1.000 0.725 0.275
+ 6 H 2 1.000 0.725 0.275
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000002334 -0.0000002334
+ Core density on regular grids: 16.0000000488 0.0000000488
+ Total charge density on r-space grids: -0.0000001846
+ Total charge density g-space grids: -0.0000001846
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328790652750726
+
+
+ Centre of mass motion (COM): x = 0.0000000879
+ y = 0.0000001530
+ z = -0.0000002060
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 2
+ TIME [fs] = 1.000000
+ CONSERVED QUANTITY [hartree] = -0.343232069643E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 1.83 3.24
+ ENERGY DRIFT PER ATOM [K] = 0.337732155485E+01 0.168866077743E+01
+ POTENTIAL ENERGY[hartree] = -0.343287906528E+02 -0.343292848226E+02
+ KINETIC ENERGY [hartree] = 0.558368842891E-02 0.605851801813E-02
+ TEMPERATURE [K] = 235.092 255.084
+ PRESSURE [bar] = 0.189142906860E+04 0.200142609927E+04
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 43
+ Total number of matrix elements: 2475
+ Average number of particle pairs: 43
+ Maximum number of particle pairs: 43
+ Average number of matrix element: 2475
+ Maximum number of matrix elements: 2475
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001880 -0.0000001880
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001460
+ Total charge density g-space grids: -0.0000001460
+
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00332546 -34.3279972475 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001884 -0.0000001884
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001464
+ Total charge density g-space grids: -0.0000001464
+
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00240315 -34.3279979326 -6.85E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001883 -0.0000001883
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001463
+ Total charge density g-space grids: -0.0000001463
+
+ 3 DIIS/Diag. 0.62E-04 0.2 0.00124895 -34.3279983557 -4.23E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001882 -0.0000001882
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001462
+ Total charge density g-space grids: -0.0000001462
+
+ 4 DIIS/Diag. 0.59E-04 0.2 0.00004296 -34.3279989764 -6.21E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001882 -0.0000001882
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001462
+ Total charge density g-space grids: -0.0000001462
+
+ 5 DIIS/Diag. 0.88E-04 0.2 0.00008885 -34.3279989742 2.24E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001882 -0.0000001882
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001462
+ Total charge density g-space grids: -0.0000001462
+
+ 6 DIIS/Diag. 0.29E-04 0.2 0.00003858 -34.3279989776 -3.38E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001882 -0.0000001882
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001462
+ Total charge density g-space grids: -0.0000001462
+
+ 7 DIIS/Diag. 0.37E-05 0.2 0.00000381 -34.3279989781 -5.34E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -16.0000001882 -0.0000001882
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001462
+ Total charge density g-space grids: -0.0000001462
+
+ Overlap energy of the core charge distribution: 0.00000020003836
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.72887667508557
+ Hartree energy: 35.88737086277402
+ Exchange-correlation energy: -8.27846562416592
+
+ Total energy: -34.32799897809764
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.640245 -0.640245
+ 2 O 1 6.631005 -0.631005
+ 3 H 2 0.677218 0.322782
+ 4 H 2 0.685709 0.314291
+ 5 H 2 0.681014 0.318986
+ 6 H 2 0.684809 0.315191
+ # Total charge 16.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 O 1 6.000 6.546 -0.546
+ 3 H 2 1.000 0.726 0.274
+ 4 H 2 1.000 0.717 0.283
+ 5 H 2 1.000 0.725 0.275
+ 6 H 2 1.000 0.725 0.275
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001882 -0.0000001882
+ Core density on regular grids: 16.0000000420 0.0000000420
+ Total charge density on r-space grids: -0.0000001462
+ Total charge density g-space grids: -0.0000001462
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.327998978110358
+
+
+ Centre of mass motion (COM): x = -0.0000002613
+ y = 0.0000000452
+ z = -0.0000000838
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 3
+ TIME [fs] = 1.500000
+ CONSERVED QUANTITY [hartree] = -0.343231833800E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 1.84 2.77
+ ENERGY DRIFT PER ATOM [K] = 0.461854413395E+01 0.266528856293E+01
+ POTENTIAL ENERGY[hartree] = -0.343279989781E+02 -0.343288562078E+02
+ KINETIC ENERGY [hartree] = 0.481559812479E-02 0.564421138702E-02
+ TEMPERATURE [K] = 202.753 237.640
+ PRESSURE [bar] = 0.139945047868E+04 0.180076755907E+04
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 43
+ Total number of matrix elements: 2475
+ Average number of particle pairs: 43
+ Maximum number of particle pairs: 43
+ Average number of matrix element: 2475
+ Maximum number of matrix elements: 2475
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001388 -0.0000001388
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001147
+ Total charge density g-space grids: -0.0000001147
+
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00128263 -34.3277537893 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001386 -0.0000001386
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001145
+ Total charge density g-space grids: -0.0000001145
+
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00110377 -34.3277539868 -1.98E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001387 -0.0000001387
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001146
+ Total charge density g-space grids: -0.0000001146
+
+ 3 DIIS/Diag. 0.42E-04 0.2 0.00056487 -34.3277541096 -1.23E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001387 -0.0000001387
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001147
+ Total charge density g-space grids: -0.0000001147
+
+ 4 DIIS/Diag. 0.35E-04 0.2 0.00007055 -34.3277542899 -1.80E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001387 -0.0000001387
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001147
+ Total charge density g-space grids: -0.0000001147
+
+ 5 DIIS/Diag. 0.97E-04 0.2 0.00008362 -34.3277542872 2.72E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001387 -0.0000001387
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001147
+ Total charge density g-space grids: -0.0000001147
+
+ 6 DIIS/Diag. 0.30E-04 0.2 0.00003299 -34.3277542901 -2.88E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001387 -0.0000001387
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001147
+ Total charge density g-space grids: -0.0000001147
+
+ 7 DIIS/Diag. 0.26E-05 0.2 0.00000185 -34.3277542904 -2.89E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -16.0000001387 -0.0000001387
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001147
+ Total charge density g-space grids: -0.0000001147
+
+ Overlap energy of the core charge distribution: 0.00000016963001
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.68911260163326
+ Hartree energy: 35.91597679859386
+ Exchange-correlation energy: -8.26706276841986
+
+ Total energy: -34.32775429039241
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.642547 -0.642547
+ 2 O 1 6.632027 -0.632027
+ 3 H 2 0.675642 0.324358
+ 4 H 2 0.684937 0.315063
+ 5 H 2 0.680513 0.319487
+ 6 H 2 0.684334 0.315666
+ # Total charge 16.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.565 -0.565
+ 2 O 1 6.000 6.547 -0.547
+ 3 H 2 1.000 0.725 0.275
+ 4 H 2 1.000 0.715 0.285
+ 5 H 2 1.000 0.724 0.276
+ 6 H 2 1.000 0.724 0.276
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000001387 -0.0000001387
+ Core density on regular grids: 16.0000000241 0.0000000241
+ Total charge density on r-space grids: -0.0000001147
+ Total charge density g-space grids: -0.0000001147
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.327754290395625
+
+
+ Centre of mass motion (COM): x = -0.0000008538
+ y = -0.0000001424
+ z = 0.0000002004
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 4
+ TIME [fs] = 2.000000
+ CONSERVED QUANTITY [hartree] = -0.343231877469E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 1.80 2.53
+ ENERGY DRIFT PER ATOM [K] = 0.438871760285E+01 0.309614582291E+01
+ POTENTIAL ENERGY[hartree] = -0.343277542904E+02 -0.343285807284E+02
+ KINETIC ENERGY [hartree] = 0.456654350095E-02 0.537479441550E-02
+ TEMPERATURE [K] = 192.266 226.297
+ PRESSURE [bar] = 0.681345579587E+03 0.152091206420E+04
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 43
+ Total number of matrix elements: 2475
+ Average number of particle pairs: 43
+ Maximum number of particle pairs: 43
+ Average number of matrix element: 2475
+ Maximum number of matrix elements: 2475
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000862 -0.0000000862
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000885
+ Total charge density g-space grids: -0.0000000885
+
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00145705 -34.3279973504 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000860 -0.0000000860
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000882
+ Total charge density g-space grids: -0.0000000882
+
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00127793 -34.3279975608 -2.10E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000860 -0.0000000860
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000883
+ Total charge density g-space grids: -0.0000000883
+
+ 3 DIIS/Diag. 0.46E-04 0.2 0.00065443 -34.3279976937 -1.33E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000861 -0.0000000861
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000883
+ Total charge density g-space grids: -0.0000000883
+
+ 4 DIIS/Diag. 0.37E-04 0.2 0.00007665 -34.3279978892 -1.95E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000861 -0.0000000861
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000883
+ Total charge density g-space grids: -0.0000000883
+
+ 5 DIIS/Diag. 0.10E-03 0.2 0.00008942 -34.3279978864 2.80E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000861 -0.0000000861
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000883
+ Total charge density g-space grids: -0.0000000883
+
+ 6 DIIS/Diag. 0.33E-04 0.2 0.00003834 -34.3279978893 -2.94E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000861 -0.0000000861
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000883
+ Total charge density g-space grids: -0.0000000883
+
+ 7 DIIS/Diag. 0.27E-05 0.2 0.00000194 -34.3279978897 -3.35E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -16.0000000861 -0.0000000861
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000883
+ Total charge density g-space grids: -0.0000000883
+
+ Overlap energy of the core charge distribution: 0.00000012679646
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.64083925644904
+ Hartree energy: 35.95033978458973
+ Exchange-correlation energy: -8.25339596567451
+
+ Total energy: -34.32799788966896
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.644587 -0.644587
+ 2 O 1 6.633556 -0.633556
+ 3 H 2 0.674409 0.325591
+ 4 H 2 0.684100 0.315900
+ 5 H 2 0.679718 0.320282
+ 6 H 2 0.683629 0.316371
+ # Total charge 16.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.568 -0.568
+ 2 O 1 6.000 6.549 -0.549
+ 3 H 2 1.000 0.723 0.277
+ 4 H 2 1.000 0.714 0.286
+ 5 H 2 1.000 0.723 0.277
+ 6 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000861 -0.0000000861
+ Core density on regular grids: 15.9999999978 -0.0000000022
+ Total charge density on r-space grids: -0.0000000883
+ Total charge density g-space grids: -0.0000000883
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.327997889672361
+
+
+ Centre of mass motion (COM): x = -0.0000016106
+ y = -0.0000003631
+ z = 0.0000006325
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 5
+ TIME [fs] = 2.500000
+ CONSERVED QUANTITY [hartree] = -0.343232089619E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 1.81 2.38
+ ENERGY DRIFT PER ATOM [K] = 0.327219228314E+01 0.313135511496E+01
+ POTENTIAL ENERGY[hartree] = -0.343279978897E+02 -0.343284641607E+02
+ KINETIC ENERGY [hartree] = 0.478892780061E-02 0.525762109252E-02
+ TEMPERATURE [K] = 201.630 221.363
+ PRESSURE [bar] = -0.173658391632E+03 0.118199797304E+04
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 43
+ Total number of matrix elements: 2475
+ Average number of particle pairs: 43
+ Maximum number of particle pairs: 43
+ Average number of matrix element: 2475
+ Maximum number of matrix elements: 2475
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000327 -0.0000000327
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000581
+ Total charge density g-space grids: -0.0000000581
+
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00123890 -34.3284120683 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000325 -0.0000000325
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000578
+ Total charge density g-space grids: -0.0000000578
+
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00102669 -34.3284121956 -1.27E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000325 -0.0000000325
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000579
+ Total charge density g-space grids: -0.0000000579
+
+ 3 DIIS/Diag. 0.36E-04 0.2 0.00052615 -34.3284122757 -8.01E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000325 -0.0000000325
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000579
+ Total charge density g-space grids: -0.0000000579
+
+ 4 DIIS/Diag. 0.29E-04 0.2 0.00004993 -34.3284123935 -1.18E-07
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000325 -0.0000000325
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000579
+ Total charge density g-space grids: -0.0000000579
+
+ 5 DIIS/Diag. 0.71E-04 0.2 0.00005985 -34.3284123921 1.38E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000325 -0.0000000325
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000579
+ Total charge density g-space grids: -0.0000000579
+
+ 6 DIIS/Diag. 0.26E-04 0.2 0.00003039 -34.3284123935 -1.46E-09
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000325 -0.0000000325
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000579
+ Total charge density g-space grids: -0.0000000579
+
+ 7 DIIS/Diag. 0.21E-05 0.2 0.00000154 -34.3284123938 -2.18E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -16.0000000325 -0.0000000325
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000579
+ Total charge density g-space grids: -0.0000000579
+
+ Overlap energy of the core charge distribution: 0.00000008723216
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.59111064373451
+ Hartree energy: 35.98565017274408
+ Exchange-correlation energy: -8.23939220564286
+
+ Total energy: -34.32841239376178
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.646337 -0.646337
+ 2 O 1 6.635184 -0.635184
+ 3 H 2 0.673548 0.326452
+ 4 H 2 0.683190 0.316810
+ 5 H 2 0.678878 0.321122
+ 6 H 2 0.682862 0.317138
+ # Total charge 16.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.569 -0.569
+ 2 O 1 6.000 6.553 -0.553
+ 3 H 2 1.000 0.721 0.279
+ 4 H 2 1.000 0.714 0.286
+ 5 H 2 1.000 0.721 0.279
+ 6 H 2 1.000 0.722 0.278
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -16.0000000325 -0.0000000325
+ Core density on regular grids: 15.9999999746 -0.0000000254
+ Total charge density on r-space grids: -0.0000000579
+ Total charge density g-space grids: -0.0000000579
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328412393763919
+
+
+ Centre of mass motion (COM): x = -0.0000024706
+ y = -0.0000005973
+ z = 0.0000011754
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 6
+ TIME [fs] = 3.000000
+ CONSERVED QUANTITY [hartree] = -0.343232275333E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 1.80 2.29
+ ENERGY DRIFT PER ATOM [K] = 0.229479431226E+01 0.299192831451E+01
+ POTENTIAL ENERGY[hartree] = -0.343284123938E+02 -0.343284555329E+02
+ KINETIC ENERGY [hartree] = 0.518486045882E-02 0.524549432024E-02
+ TEMPERATURE [K] = 218.300 220.853
+ PRESSURE [bar] = -0.104767355183E+04 0.810386052224E+03
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 43
+ Total number of matrix elements: 2475
+ Average number of particle pairs: 43
+ Maximum number of particle pairs: 43
+ Average number of matrix element: 2475
+ Maximum number of matrix elements: 2475
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999802 0.0000000198
+ Core density on regular grids: 15.9999999631 -0.0000000369
+ Total charge density on r-space grids: -0.0000000171
+ Total charge density g-space grids: -0.0000000171
+
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00073750 -34.3287039410 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999801 0.0000000199
+ Core density on regular grids: 15.9999999631 -0.0000000369
+ Total charge density on r-space grids: -0.0000000170
+ Total charge density g-space grids: -0.0000000170
+
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00050282 -34.3287039857 -4.47E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999801 0.0000000199
+ Core density on regular grids: 15.9999999631 -0.0000000369
+ Total charge density on r-space grids: -0.0000000170
+ Total charge density g-space grids: -0.0000000170
+
+ 3 DIIS/Diag. 0.18E-04 0.2 0.00026074 -34.3287040127 -2.70E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999801 0.0000000199
+ Core density on regular grids: 15.9999999631 -0.0000000369
+ Total charge density on r-space grids: -0.0000000170
+ Total charge density g-space grids: -0.0000000170
+
+ 4 DIIS/Diag. 0.15E-04 0.2 0.00000617 -34.3287040522 -3.95E-08
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -15.9999999801 0.0000000199
+ Core density on regular grids: 15.9999999631 -0.0000000369
+ Total charge density on r-space grids: -0.0000000170
+ Total charge density g-space grids: -0.0000000170
+
+ Overlap energy of the core charge distribution: 0.00000005921810
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.54730077591887
+ Hartree energy: 36.01683985530924
+ Exchange-correlation energy: -8.22706365078376
+
+ Total energy: -34.32870405216721
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.647753 -0.647753
+ 2 O 1 6.636537 -0.636537
+ 3 H 2 0.673059 0.326941
+ 4 H 2 0.682245 0.317755
+ 5 H 2 0.678218 0.321782
+ 6 H 2 0.682188 0.317812
+ # Total charge 16.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.570 -0.570
+ 2 O 1 6.000 6.556 -0.556
+ 3 H 2 1.000 0.720 0.280
+ 4 H 2 1.000 0.715 0.285
+ 5 H 2 1.000 0.719 0.281
+ 6 H 2 1.000 0.720 0.280
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999801 0.0000000199
+ Core density on regular grids: 15.9999999631 -0.0000000369
+ Total charge density on r-space grids: -0.0000000170
+ Total charge density g-space grids: -0.0000000170
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328704052235850
+
+
+ Centre of mass motion (COM): x = -0.0000033696
+ y = -0.0000008554
+ z = 0.0000017621
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 7
+ TIME [fs] = 3.500000
+ CONSERVED QUANTITY [hartree] = -0.343232335826E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 1.18 2.13
+ ENERGY DRIFT PER ATOM [K] = 0.197642382737E+01 0.284685624492E+01
+ POTENTIAL ENERGY[hartree] = -0.343287040522E+02 -0.343284910356E+02
+ KINETIC ENERGY [hartree] = 0.547046960753E-02 0.527763364699E-02
+ TEMPERATURE [K] = 230.325 222.206
+ PRESSURE [bar] = -0.181641925458E+04 0.435128151252E+03
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 43
+ Total number of matrix elements: 2475
+ Average number of particle pairs: 43
+ Maximum number of particle pairs: 43
+ Average number of matrix element: 2475
+ Maximum number of matrix elements: 2475
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00064355 -34.3287573478 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00042804 -34.3287573711 -2.33E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+ 3 DIIS/Diag. 0.12E-04 0.2 0.00022093 -34.3287573856 -1.45E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+ 4 DIIS/Diag. 0.11E-04 0.2 0.00002113 -34.3287574069 -2.13E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+ 5 DIIS/Diag. 0.23E-04 0.2 0.00002078 -34.3287574067 2.15E-10
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+ 6 DIIS/Diag. 0.11E-04 0.2 0.00001782 -34.3287574069 -2.07E-10
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+ 7 DIIS/Diag. 0.26E-06 0.2 0.00000029 -34.3287574070 -6.01E-11
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+ Overlap energy of the core charge distribution: 0.00000004339017
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.51569466630512
+ Hartree energy: 36.03947114094328
+ Exchange-correlation energy: -8.21814216580571
+
+ Total energy: -34.32875740699683
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.648757 -0.648757
+ 2 O 1 6.637429 -0.637429
+ 3 H 2 0.672916 0.327084
+ 4 H 2 0.681363 0.318637
+ 5 H 2 0.677842 0.322158
+ 6 H 2 0.681693 0.318307
+ # Total charge 16.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.570 -0.570
+ 2 O 1 6.000 6.559 -0.559
+ 3 H 2 1.000 0.718 0.282
+ 4 H 2 1.000 0.716 0.284
+ 5 H 2 1.000 0.717 0.283
+ 6 H 2 1.000 0.719 0.281
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999999297 0.0000000703
+ Core density on regular grids: 15.9999999620 -0.0000000380
+ Total charge density on r-space grids: 0.0000000322
+ Total charge density g-space grids: 0.0000000322
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328757406996928
+
+
+ Centre of mass motion (COM): x = -0.0000042179
+ y = -0.0000011465
+ z = 0.0000023227
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 8
+ TIME [fs] = 4.000000
+ CONSERVED QUANTITY [hartree] = -0.343232307153E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 1.80 2.09
+ ENERGY DRIFT PER ATOM [K] = 0.212732656478E+01 0.275691503490E+01
+ POTENTIAL ENERGY[hartree] = -0.343287574070E+02 -0.343285243321E+02
+ KINETIC ENERGY [hartree] = 0.552669165523E-02 0.530876589802E-02
+ TEMPERATURE [K] = 232.692 223.516
+ PRESSURE [bar] = -0.237191242104E+04 0.842480797155E+02
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 43
+ Total number of matrix elements: 2475
+ Average number of particle pairs: 43
+ Maximum number of particle pairs: 43
+ Average number of matrix element: 2475
+ Maximum number of matrix elements: 2475
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000846
+ Total charge density g-space grids: 0.0000000846
+
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00082543 -34.3285981290 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000846
+ Total charge density g-space grids: 0.0000000846
+
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00056358 -34.3285981776 -4.86E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000846
+ Total charge density g-space grids: 0.0000000846
+
+ 3 DIIS/Diag. 0.26E-04 0.2 0.00028742 -34.3285982090 -3.15E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000845
+ Total charge density g-space grids: 0.0000000845
+
+ 4 DIIS/Diag. 0.17E-04 0.2 0.00002488 -34.3285982554 -4.63E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000845
+ Total charge density g-space grids: 0.0000000845
+
+ 5 DIIS/Diag. 0.33E-04 0.2 0.00002459 -34.3285982550 3.82E-10
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000845
+ Total charge density g-space grids: 0.0000000845
+
+ 6 DIIS/Diag. 0.18E-04 0.2 0.00002802 -34.3285982553 -3.70E-10
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000845
+ Total charge density g-space grids: 0.0000000845
+
+ 7 DIIS/Diag. 0.76E-06 0.2 0.00000061 -34.3285982555 -1.47E-10
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000845
+ Total charge density g-space grids: 0.0000000845
+
+ Overlap energy of the core charge distribution: 0.00000003794181
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.50050669446438
+ Hartree energy: 36.05048715422969
+ Exchange-correlation energy: -8.21381105030033
+
+ Total energy: -34.32859825549414
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.649229 -0.649229
+ 2 O 1 6.637842 -0.637842
+ 3 H 2 0.673092 0.326908
+ 4 H 2 0.680685 0.319315
+ 5 H 2 0.677748 0.322252
+ 6 H 2 0.681404 0.318596
+ # Total charge 16.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.570 -0.570
+ 2 O 1 6.000 6.561 -0.561
+ 3 H 2 1.000 0.717 0.283
+ 4 H 2 1.000 0.718 0.282
+ 5 H 2 1.000 0.716 0.284
+ 6 H 2 1.000 0.719 0.281
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998816 0.0000001184
+ Core density on regular grids: 15.9999999662 -0.0000000338
+ Total charge density on r-space grids: 0.0000000845
+ Total charge density g-space grids: 0.0000000845
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328598255494526
+
+
+ Centre of mass motion (COM): x = -0.0000049022
+ y = -0.0000014538
+ z = 0.0000028288
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 9
+ TIME [fs] = 4.500000
+ CONSERVED QUANTITY [hartree] = -0.343232270126E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 1.82 2.06
+ ENERGY DRIFT PER ATOM [K] = 0.232220039482E+01 0.270861340822E+01
+ POTENTIAL ENERGY[hartree] = -0.343285982555E+02 -0.343285325458E+02
+ KINETIC ENERGY [hartree] = 0.537124292944E-02 0.531570779040E-02
+ TEMPERATURE [K] = 226.147 223.809
+ PRESSURE [bar] = -0.264021287904E+04 -0.218469804591E+03
+ *******************************************************************************
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 42
+ Total number of matrix elements: 2410
+ Average number of particle pairs: 42
+ Maximum number of particle pairs: 42
+ Average number of matrix element: 2410
+ Maximum number of matrix elements: 2410
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 21
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 21
+ Maximum number of blocks per CPU: 21
+ Average number of matrix elements per CPU: 1287
+ Maximum number of matrix elements per CPU: 1287
+
+ Number of electrons: 16
+ Number of occupied orbitals: 8
+ Number of molecular orbitals: 8
+
+ Number of orbital functions: 46
+ Number of independent orbital functions: 46
+
+ Extrapolation method: PS Nth order
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998359 0.0000001641
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001399
+ Total charge density g-space grids: 0.0000001399
+
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.00082480 -34.3282868572 -3.43E+01
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998360 0.0000001640
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001398
+ Total charge density g-space grids: 0.0000001398
+
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.00058053 -34.3282869261 -6.89E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998360 0.0000001640
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001398
+ Total charge density g-space grids: 0.0000001398
+
+ 3 DIIS/Diag. 0.31E-04 0.2 0.00029968 -34.3282869712 -4.51E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998361 0.0000001639
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001397
+ Total charge density g-space grids: 0.0000001397
+
+ 4 DIIS/Diag. 0.16E-04 0.2 0.00002459 -34.3282870377 -6.65E-08
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998361 0.0000001639
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001397
+ Total charge density g-space grids: 0.0000001397
+
+ 5 DIIS/Diag. 0.35E-04 0.2 0.00003769 -34.3282870371 5.87E-10
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998361 0.0000001639
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001397
+ Total charge density g-space grids: 0.0000001397
+
+ 6 DIIS/Diag. 0.73E-05 0.2 0.00001070 -34.3282870378 -7.14E-10
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998361 0.0000001639
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001397
+ Total charge density g-space grids: 0.0000001397
+
+ 7 DIIS/Diag. 0.15E-05 0.2 0.00000109 -34.3282870379 -3.35E-11
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -15.9999998361 0.0000001639
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001397
+ Total charge density g-space grids: 0.0000001397
+
+ Overlap energy of the core charge distribution: 0.00000004250114
+ Self energy of the core charge distribution: -87.66578109182967
+ Core Hamiltonian energy: 25.50343606215507
+ Hartree energy: 36.04862218083945
+ Exchange-correlation energy: -8.21456423154843
+
+ Total energy: -34.32828703788243
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.649021 -0.649021
+ 2 O 1 6.637886 -0.637886
+ 3 H 2 0.673555 0.326445
+ 4 H 2 0.680389 0.319611
+ 5 H 2 0.677856 0.322144
+ 6 H 2 0.681293 0.318707
+ # Total charge 16.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.568 -0.568
+ 2 O 1 6.000 6.563 -0.563
+ 3 H 2 1.000 0.716 0.284
+ 4 H 2 1.000 0.721 0.279
+ 5 H 2 1.000 0.714 0.286
+ 6 H 2 1.000 0.718 0.282
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 16.0000000000
+ Electronic density on regular grids: -15.9999998361 0.0000001639
+ Core density on regular grids: 15.9999999758 -0.0000000242
+ Total charge density on r-space grids: 0.0000001397
+ Total charge density g-space grids: 0.0000001397
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.328287037884145
+
+
+ Centre of mass motion (COM): x = -0.0000053295
+ y = -0.0000017445
+ z = 0.0000033084
+
+ *******************************************************************************
+ ENSEMBLE TYPE = NVE
+ STEP NUMBER = 10
+ TIME [fs] = 5.000000
+ CONSERVED QUANTITY [hartree] = -0.343232241234E+02
+
+ INSTANTANEOUS AVERAGES
+ CPU TIME [s] = 1.83 2.04
+ ENERGY DRIFT PER ATOM [K] = 0.247425322254E+01 0.268517738966E+01
+ POTENTIAL ENERGY[hartree] = -0.343282870379E+02 -0.343285079950E+02
+ KINETIC ENERGY [hartree] = 0.506291445843E-02 0.529042845721E-02
+ TEMPERATURE [K] = 213.165 222.744
+ PRESSURE [bar] = -0.259220082637E+04 -0.455842906769E+03
+ *******************************************************************************
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 492 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 2943 0 0.0
+ flops 5 x 8 x 5 153600 0 0.0
+ flops 13 x 8 x 5 199680 0 0.0
+ flops 5 x 8 x 13 199680 0 0.0
+ flops 13 x 8 x 13 259584 0 0.0
+ flops 5 x 5 x 8 396000 0 0.0
+ flops 13 x 5 x 8 411840 0 0.0
+ flops 5 x 13 x 8 411840 0 0.0
+ flops 13 x 13 x 8 803088 0 0.0
+ flops total 2835312 0 0.0
+ marketing flops 4164288
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 4137 cutoff [a.u.] 100.00
+ count for grid 2: 2518 cutoff [a.u.] 33.33
+ count for grid 3: 1119 cutoff [a.u.] 11.11
+ count for grid 4: 48 cutoff [a.u.] 3.70
+ total gridlevel count : 7822
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 5 0.000
+ MP_Bcast 97 0.000 5. 2.35
+ MP_Allreduce 1556 0.001 32. 59.15
+ MP_Sync 4 0.000
+ MP_Alltoall 2444 0.001 3631. 6289.20
+ MP_Wait 2952 0.001
+ MP_ISend 984 0.001 4487. 3959.71
+ MP_IRecv 984 0.000 4487. 10903.38
+ MP_Memory 2856 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 0.004 0.004 20.636 20.636
+ qs_mol_dyn_low 1 2.0 0.002 0.002 20.365 20.365
+ qs_forces 11 3.9 0.000 0.000 20.344 20.344
+ qs_energies_scf 11 4.9 0.000 0.000 18.120 18.120
+ velocity_verlet 10 3.0 0.001 0.001 17.738 17.738
+ scf_env_do_scf 11 5.9 0.001 0.001 16.483 16.483
+ scf_env_do_scf_inner_loop 78 6.9 0.005 0.005 16.482 16.482
+ rebuild_ks_matrix 89 8.5 0.000 0.000 12.226 12.226
+ qs_ks_build_kohn_sham_matrix 89 9.5 0.009 0.009 12.226 12.226
+ fft_wrap_pw1pw2 901 11.9 0.006 0.006 11.189 11.189
+ fft_wrap_pw1pw2_100 367 12.4 0.708 0.708 10.135 10.135
+ qs_ks_update_qs_env 78 7.9 0.000 0.000 10.028 10.028
+ fft3d_s 902 13.9 7.371 7.371 7.392 7.392
+ qs_rho_update_rho 89 8.0 0.000 0.000 7.249 7.249
+ calculate_rho_elec 89 9.0 1.070 1.070 7.248 7.248
+ density_rs2pw 89 10.0 0.002 0.002 6.099 6.099
+ sum_up_and_integrate 89 10.5 0.110 0.110 4.662 4.662
+ integrate_v_rspace 89 11.5 1.260 1.260 4.552 4.552
+ potential_pw2rs 89 12.5 0.014 0.014 3.285 3.285
+ qs_vxc_create 89 10.5 0.001 0.001 2.456 2.456
+ xc_vxc_pw_create 89 11.5 0.372 0.372 2.455 2.455
+ pw_poisson_solve 89 10.5 1.516 1.516 2.217 2.217
+ qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.201 2.201
+ xc_rho_set_and_dset_create 89 12.5 0.002 0.002 2.083 2.083
+ xc_functional_eval 89 13.5 1.960 1.960 1.960 1.960
+ pw_gather_s 456 13.4 1.656 1.656 1.656 1.656
+ pw_scatter_s 445 14.4 1.363 1.363 1.363 1.363
+ pw_copy 745 12.5 1.089 1.089 1.089 1.089
+ init_scf_run 11 5.9 0.000 0.000 0.972 0.972
+ scf_env_initial_rho_setup 11 6.9 0.000 0.000 0.969 0.969
+ fft_wrap_pw1pw2_40 178 13.2 0.056 0.056 0.911 0.911
+ wfi_extrapolate 11 7.9 0.000 0.000 0.843 0.843
+ pw_axpy 445 10.9 0.526 0.526 0.526 0.526
+ qs_energies_init_hamiltonians 11 5.9 0.000 0.000 0.427 0.427
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2017-10-31 17:50:49.276
+ ***** ** *** *** ** PROGRAM RAN ON lenovo700
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 7972
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/WP1/nom
+ ad-lab-base/parsers/cp2k/regtests/cp2
+ k_2.6.2/md/print_settings
diff --git a/regtests/cp2k_2.6.2/restart/md_trajectory-1.ener b/regtests/cp2k_2.6.2/restart/md_trajectory-1.ener
new file mode 100644
index 0000000000000000000000000000000000000000..b4085c82698d14c07cdad31374303b493d8c4240
--- /dev/null
+++ b/regtests/cp2k_2.6.2/restart/md_trajectory-1.ener
@@ -0,0 +1,4139 @@
+# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]
+ 0 0.000000 0.742296547 831.200108575 -1081.198276296 -1080.332678824 0.000000000
+ 1 0.500000 0.742380283 831.293874038 -1081.201395021 -1080.332617481 8.508544353
+ 2 1.000000 0.751371825 841.362317642 -1081.214266267 -1080.332934392 3.709264840
+ 3 1.500000 0.764620254 856.197487035 -1081.231957241 -1080.333451203 3.535446607
+ 4 2.000000 0.774406158 867.155432658 -1081.246350866 -1080.333936055 3.509915338
+ 5 2.500000 0.773920475 866.611579411 -1081.250163146 -1080.334122917 3.555039290
+ 6 3.000000 0.760796708 851.916002199 -1081.240734962 -1080.333936292 3.189649779
+ 7 3.500000 0.738369815 826.803079436 -1081.221301672 -1080.333465689 3.761699606
+ 8 4.000000 0.714215996 799.756399346 -1081.199527874 -1080.332932823 2.767494488
+ 9 4.500000 0.696663572 780.101751976 -1081.183957625 -1080.332610732 3.616547990
+ 10 5.000000 0.690862291 773.605661803 -1081.179903800 -1080.332630131 3.244950738
+ 11 5.500000 0.696737581 780.184625671 -1081.187358420 -1080.332935444 3.175452772
+ 12 6.000000 0.709854651 794.872703496 -1081.201873777 -1080.333323976 3.868411183
+ 13 6.500000 0.724143662 810.873084789 -1081.217437622 -1080.333638694 2.817565570
+ 14 7.000000 0.734508989 822.479848897 -1081.229062485 -1080.333798228 3.142934384
+ 15 7.500000 0.738322705 826.750326801 -1081.234218197 -1080.333771856 3.167595306
+ 16 8.000000 0.735946160 824.089147022 -1081.233334754 -1080.333567765 3.156162920
+ 17 8.500000 0.730454047 817.939253382 -1081.229575978 -1080.333262764 2.802424285
+ 18 9.000000 0.726373179 813.369627562 -1081.227591529 -1080.332989439 3.157453894
+ 19 9.500000 0.727715544 814.872764592 -1081.231493430 -1080.332870807 3.176311558
+ 20 10.000000 0.736046321 824.201304111 -1081.242882914 -1080.332992337 3.578427549
+ 21 10.500000 0.749375224 839.126587319 -1081.259656606 -1080.333336713 3.195253257
+ 22 11.000000 0.762568163 853.899620723 -1081.276410455 -1080.333780670 3.116243108
+ 23 11.500000 0.769439354 861.593762784 -1081.286550313 -1080.334092097 3.137860373
+ 24 12.000000 0.765907255 857.638630890 -1081.285646729 -1080.334090094 2.717501268
+ 25 12.500000 0.752555359 842.687601649 -1081.274137161 -1080.333748025 3.236744803
+ 26 13.000000 0.734679021 822.670245835 -1081.257480472 -1080.333274106 3.850639979
+ 27 13.500000 0.719474222 805.644393918 -1081.243165462 -1080.332921497 3.633868275
+ 28 14.000000 0.712234899 797.538029936 -1081.236770958 -1080.332859087 2.751832122
+ 29 14.500000 0.713962176 799.472180359 -1081.239440188 -1080.333059660 3.671740556
+ 30 15.000000 0.721671180 808.104477725 -1081.248219663 -1080.333370179 3.220617334
+ 31 15.500000 0.730542600 818.038412421 -1081.258302256 -1080.333650219 3.219338342
+ 32 16.000000 0.736206613 824.380794136 -1081.265303644 -1080.333804149 2.700783386
+ 33 16.500000 0.736379751 824.574669212 -1081.266876168 -1080.333770735 3.091827723
+ 34 17.000000 0.731568569 819.187260045 -1081.263496205 -1080.333584033 3.085560267
+ 35 17.500000 0.724596043 811.379647076 -1081.257996540 -1080.333334420 3.522077237
+ 36 18.000000 0.719256847 805.400984234 -1081.254216167 -1080.333121419 3.134948454
+ 37 18.500000 0.718574030 804.636387603 -1081.255282674 -1080.333063830 3.111574073
+ 38 19.000000 0.723356307 809.991429612 -1081.262029916 -1080.333176327 3.536068518
+ 39 19.500000 0.731601516 819.224153016 -1081.272471915 -1080.333471131 3.543482711
+ 40 20.000000 0.738961568 827.465705362 -1081.282092890 -1080.333805337 3.104878019
+ 41 20.500000 0.740570104 829.266893183 -1081.285811046 -1080.334016451 2.809533976
+ 42 21.000000 0.733561126 821.418461637 -1081.280571332 -1080.333975387 3.128452972
+ 43 21.500000 0.718663599 804.736684081 -1081.267097480 -1080.333716404 2.770467231
+ 44 22.000000 0.699870212 783.692446218 -1081.249511396 -1080.333368755 3.532471062
+ 45 22.500000 0.682316499 764.036355815 -1081.233194835 -1080.333135772 3.639208829
+ 46 23.000000 0.669629899 749.830303430 -1081.221921104 -1080.333090561 3.135258451
+ 47 23.500000 0.662593960 741.951682545 -1081.216526295 -1080.333208515 3.243187059
+ 48 24.000000 0.659554327 738.547997645 -1081.215306689 -1080.333388871 3.177197747
+ 49 24.500000 0.657791847 736.574428953 -1081.215466466 -1080.333553796 3.182398550
+ 50 25.000000 0.654844580 733.274172740 -1081.214432935 -1080.333648020 3.220290286
+ 51 25.500000 0.649404068 727.182060266 -1081.210767033 -1080.333634829 3.097906147
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diff --git a/regtests/cp2k_2.6.2/restart/triazine.inp b/regtests/cp2k_2.6.2/restart/triazine.inp
new file mode 100644
index 0000000000000000000000000000000000000000..68cea8d7dfcab79e8d5126a3d4257238e85c921c
--- /dev/null
+++ b/regtests/cp2k_2.6.2/restart/triazine.inp
@@ -0,0 +1,216 @@
+# MD equilibration
+@SET cp2k_base /naslx/projects/t3881/ga68gak2/SoS17/cp2k
+@SET basislib ${cp2k_base}/basislib
+@SET boxlength 13.5
+@SET steps 2000
+@SET geo supercell.pdb
+
+
+
+#To start from restart file
+&EXT_RESTART
+ RESTART_FILE_NAME ./md_trajectory-restart-1.restart
+ RESTART_COUNTERS True
+&END EXT_RESTART
+
+&GLOBAL
+ PROJECT md_trajectory
+ RUN_TYPE MD
+# RUN_TYPE ENERGY
+ PRINT_LEVEL low
+ WALLTIME 172000 # < 2d
+ PREFERRED_FFT_LIBRARY FFTW3
+&END GLOBAL
+
+
+&MOTION
+ &MD
+ ENSEMBLE NPT_I
+ STEPS 4000
+ TIMESTEP 0.5
+ TEMPERATURE 330.0
+ &BAROSTAT
+ PRESSURE 1.0132
+ TIMECON 100
+ &END BAROSTAT
+ &THERMOSTAT
+ &NOSE
+ LENGTH 3
+ YOSHIDA 3
+ TIMECON 100
+ MTS 2
+ &END NOSE
+ &END THERMOSTAT
+ &END MD
+ &PRINT
+ &TRAJECTORY
+ &EACH
+ MD 1
+ &END EACH
+ &END TRAJECTORY
+ &VELOCITIES
+ &EACH
+ MD 1
+ &END EACH
+ &END VELOCITIES
+ &RESTART
+ FILENAME=restart
+ BACKUP_COPIES 2
+ &EACH
+ MD 1
+ &END EACH
+ &END RESTART
+ &END PRINT
+&END MOTION
+
+
+
+&FORCE_EVAL
+ METHOD Quickstep
+ STRESS_TENSOR ANALYTICAL
+ &DFT
+ BASIS_SET_FILE_NAME ${basislib}/GTH_BASIS_SETS
+ POTENTIAL_FILE_NAME ${basislib}/GTH_POTENTIALS
+ CHARGE 0
+ #UKS TRUE
+ WFN_RESTART_FILE_NAME ./restart.wfn
+
+ &MGRID
+ CUTOFF 280
+ NGRIDS 4
+ &END MGRID
+
+ &QS
+ EPS_DEFAULT 1.0E-12
+ EPS_PGF_ORB 1.0E-15
+ EXTRAPOLATION ASPC
+ EXTRAPOLATION_ORDER 2
+ &END QS
+
+ &SCF
+ SCF_GUESS RESTART
+ EPS_SCF 1.0E-6
+ MAX_SCF 30
+
+ &OUTER_SCF
+ EPS_SCF 1.0E-6
+ MAX_SCF 300
+ &END
+
+ &OT
+ MINIMIZER DIIS
+ #PRECONDITIONER FULL_SINGLE_INVERSE
+ PRECONDITIONER full_all
+ ENERGY_GAP 0.01
+ &END
+
+ &PRINT
+ &RESTART
+ FILENAME =restart.wfn
+ BACKUP_COPIES 1
+ &END RESTART
+ &END PRINT
+ &END SCF
+
+# &LOCALIZE
+# EPS_LOCALIZATION 1.0E-4
+# EPS_OCCUPATION 1.E-6
+# OPERATOR BERRY
+# METHOD CRAZY
+# MAX_ITER 2000
+# MAX_CRAZY_ANGLE 0.05
+# &END LOCALIZE
+
+# &PRINT
+# &MO_CUBES
+# ADD_LAST NUMERIC
+# NLUMO 20
+# NHOMO 20
+## WRITE_CUBE F
+## FILENAME =%i%_mo.cube
+# &END MO_CUBES
+#
+# &PDOS
+# NLUMO -1
+# FILENAME ./%i%
+# &LDOS
+# LIST 1 # Cl == k1
+# &END LDOS
+# &END PDOS
+#
+# &E_DENSITY_CUBE
+# FILENAME =%i%_density.cube
+# &END E_DENSITY_CUBE
+#
+# &MOMENTS
+# FILENAME =moments.dat
+# PERIODIC FALSE
+# REFERENCE COAC
+# &EACH 1
+# &END
+# &END MOMENTS
+#
+## &LOCALIZATION
+## &TOTAL_DIPOLE
+## FILENAME =total_dipole.dat
+## PERIODIC TRUE
+## REFERENCE COAC
+## &EACH 1
+## &END
+## &END TOTAL_DIPOLE
+##
+## &MOLECULAR_DIPOLES
+## FILENAME =molecular_dipoles.dat
+## PERIODIC TRUE
+## REFERENCE COAC
+## &EACH 1
+## &END
+## &END MOLECULAR_DIPOLES
+## &END LOCALIZATION
+# &END PRINT
+
+ &XC
+ &XC_FUNCTIONAL PBE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+
+ &SUBSYS
+ &CELL
+ ABC [angstrom] ${boxlength} ${boxlength} ${boxlength}
+ PERIODIC XYZ
+ &END CELL
+
+ &TOPOLOGY
+ COORD_FILE_NAME ${geo}
+ COORD_FILE_FORMAT pdb
+ CONNECTIVITY psf
+ CONN_FILE_NAME supercell.psf
+ &CENTER_COORDINATES
+ CENTER_POINT 0. 0. 0.
+ &END CENTER_COORDINATES
+ &END TOPOLOGY
+
+ &KIND H
+ BASIS_SET DZVP-GTH
+ POTENTIAL GTH-PBE-q1
+ &END KIND
+
+ &KIND O
+ BASIS_SET DZVP-GTH
+ POTENTIAL GTH-PBE-q6
+ &END KIND
+
+ &KIND C
+ BASIS_SET DZVP-GTH
+ POTENTIAL GTH-PBE-q4
+ &END KIND
+
+ &KIND N
+ BASIS_SET DZVP-GTH
+ POTENTIAL GTH-PBE-q5
+ &END KIND
+
+ &END SUBSYS
+&END FORCE_EVAL
+
diff --git a/regtests/cp2k_2.6.2/restart/unittest.out b/regtests/cp2k_2.6.2/restart/unittest.out
new file mode 100644
index 0000000000000000000000000000000000000000..321e4c2e80f2a506002759b3a210f0dd3cba55dc
--- /dev/null
+++ b/regtests/cp2k_2.6.2/restart/unittest.out
@@ -0,0 +1,155586 @@
+ *******************************************************************************
+ * RESTART INFORMATION *
+ *******************************************************************************
+ * *
+ * RESTART FILE NAME: ./md_trajectory-restart-1.restart *
+ * *
+ * RESTARTED QUANTITIES: *
+ * CELL *
+ * COORDINATES *
+ * RANDOM NUMBER GENERATOR *
+ * VELOCITIES *
+ * MD COUNTERS *
+ * MD AVERAGES *
+ * BAROSTAT *
+ * THERMOSTAT OF BAROSTAT *
+ * PARTICLE THERMOSTAT *
+ * REAL TIME PROPAGATION *
+ * PINT BEAD POSITIONS *
+ * PINT BEAD VELOCITIES *
+ * PINT NOSE THERMOSTAT *
+ * PINT GLE THERMOSTAT *
+ * HELIUM BEAD POSITIONS *
+ * HELIUM PERMUTATION STATE *
+ * HELIUM FORCES ON SOLUTE *
+ * HELIUM RNG STATE *
+ *******************************************************************************
+
+ DBCSR| Multiplication driver BLAS
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Maximum elements for images UNLIMITED
+ DBCSR| Randmat seed 12341313
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use RMA algorithm F
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2017-06-22 08:42:05.697
+ ***** ** *** *** ** PROGRAM STARTED ON mpp2r04c06s08
+ ** **** ****** PROGRAM STARTED BY root ;-)
+ ***** ** ** ** ** PROGRAM PROCESS ID 19346
+ **** ** ******* ** PROGRAM STARTED IN /naslx/projects/t3881/ga68gak2/SoS17/
+ triazine/eq
+
+ CP2K| version string: CP2K version 3.0
+ CP2K| source code revision number: svn:16458
+ CP2K| cp2kflags: libint fftw3 libxc parallel mpi2 scalapack has_no_shared_glibc
+ CP2K| libderiv_max_am1=6 libint_max_am=7 max_contr=4
+ CP2K| is freely available from https://www.cp2k.org/
+ CP2K| Program compiled at Mon May 30 14:46:03 CEST 2016
+ CP2K| Program compiled on login10
+ CP2K| Program compiled for Supermuc-phase2
+ CP2K| Data directory path /lrz/sys/applications/cp2k/3.0/cp2k/data
+ CP2K| Input file name triazine.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name /naslx/projects/t3881/ga68gak2/SoS17/cp2
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name supercell.pdb
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name md_trajectory
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type MD
+ 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 56
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+ GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2697 v3 @ 2.60GHz
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 65986420 65986420 65986420 65986420
+ MEMORY| MemFree 53085980 45436216 53086724 49261330
+ MEMORY| Buffers 0 0 0 0
+ MEMORY| Cached 9415552 9415552 17017928 13216740
+ MEMORY| Slab 398212 397888 449096 423497
+ MEMORY| SReclaimable 289820 289820 339052 314436
+ MEMORY| MemLikelyFree 62791352 62791352 62793196 62792506
+
+
+ *** WARNING in atoms_input.F:125 :: Overwriting coordinates. Active ***
+ *** coordinates read from &COORD section. Active coordinates READ from ***
+ *** &