diff --git a/.gitignore b/.gitignore
index b96be071c9a154d34662fa624736c580d317685a..f30f0c48f982daa9f1792155873069baf02d51c2 100644
--- a/.gitignore
+++ b/.gitignore
@@ -69,6 +69,7 @@ parser/parser-cp2k/cp2kparser/versions/**/input_data/*.html
parser/parser-cp2k/cp2kparser/tools/input_metainfo.json
test/unittests/BASIS_SET
test/unittests/GTH_POTENTIALS
+test/unittests/cp2k_2.6.2/data
# Setuptools install folder
parser/parser-cp2k/cp2kparser.egg-info/
diff --git a/parser/parser-cp2k/cp2kparser/generic/inputparsing.py b/parser/parser-cp2k/cp2kparser/generic/inputparsing.py
index 79964c2aa44a62d7dd2a8f6201b634a41d6fc2ce..c76d99a4de2a4889cf78c97be4178b5c8308785e 100644
--- a/parser/parser-cp2k/cp2kparser/generic/inputparsing.py
+++ b/parser/parser-cp2k/cp2kparser/generic/inputparsing.py
@@ -76,6 +76,19 @@ class CP2KInput(object):
return None
return section
+ def get_section_list(self, path):
+ split_path = path.split("/")
+ last_section = split_path[-1]
+ split_path.pop()
+ section = self.root_section
+ for part in split_path:
+ section = section.get_subsection(part)
+ if not section:
+ message = "The CP2K input does not contain the section {}".format(path)
+ logger.warning(message)
+ return None
+ return section.get_subsection_list(last_section)
+
def get_keyword_and_section(self, path):
split_path = path.rsplit("/", 1)
keyword = split_path[1]
@@ -350,6 +363,10 @@ class Section(object):
else:
logger.error("The subsection '{}' in '{}' does not exist.".format(name, self.name))
+ def get_subsection_list(self, name):
+ subsection = self.sections.get(name)
+ return subsection
+
def get_section_parameter(self):
"""Get the section parameter, or if not specified the lone keyword
value.
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
index 3639dacb44a53404f3ad647b63de7bc3e925e769..efe09ef72af738a150792bcb766a313453b891b1 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
@@ -29,6 +29,8 @@ class CommonMatcher(object):
self.regex_eol = "[^\n]+" # Regex for a single alphabetical letter
self.section_method_index = None
self.section_system_index = None
+ self.test_electronic_structure_method = "DFT"
+ self.basis_to_kind_mapping = []
#=======================================================================
# Cache levels
@@ -38,6 +40,8 @@ class CommonMatcher(object):
'self_interaction_correction_method': CachingLevel.Cache,
'x_cp2k_section_programinformation': CachingLevel.ForwardAndCache,
'x_cp2k_section_quickstep_settings': CachingLevel.ForwardAndCache,
+ 'x_cp2k_section_atomic_kind': CachingLevel.ForwardAndCache,
+ 'x_cp2k_section_kind_basis_set': CachingLevel.ForwardAndCache,
}
#=======================================================================
@@ -203,6 +207,51 @@ class CommonMatcher(object):
],
otherMetaInfo=["self_interaction_correction_method"],
),
+ SM( " DFT\+U\|",
+ adHoc=self.adHoc_dft_plus_u(),
+ ),
+ SM( " QS\|",
+ forwardMatch=True,
+ subMatchers=[
+ SM( " QS\| Method:\s+{}".format(self.regex_word)),
+ SM( " QS\| Density plane wave grid type\s+{}".format(self.regex_eol)),
+ SM( " QS\| Number of grid levels:\s+{}".format(self.regex_i)),
+ SM( " QS\| Density cutoff \[a\.u\.\]:\s+{}".format(self.regex_f)),
+ SM( " QS\| Multi grid cutoff \[a\.u\.\]: 1\) grid level\s+{}".format(self.regex_f)),
+ SM( " QS\| 2\) grid level\s+{}".format(self.regex_f)),
+ SM( " QS\| 3\) grid level\s+{}".format(self.regex_f)),
+ SM( " QS\| 4\) grid level\s+{}".format(self.regex_f)),
+ SM( " QS\| Grid level progression factor:\s+{}".format(self.regex_f)),
+ SM( " QS\| Relative density cutoff \[a\.u\.\]:".format(self.regex_f)),
+ SM( " QS\| Consistent realspace mapping and integration"),
+ SM( " QS\| Interaction thresholds: eps_pgf_orb:\s+{}".format(self.regex_f)),
+ SM( " QS\| eps_filter_matrix:\s+{}".format(self.regex_f)),
+ SM( " QS\| eps_core_charge:\s+{}".format(self.regex_f)),
+ SM( " QS\| eps_rho_gspace:\s+{}".format(self.regex_f)),
+ SM( " QS\| eps_rho_rspace:\s+{}".format(self.regex_f)),
+ SM( " QS\| eps_gvg_rspace:\s+{}".format(self.regex_f)),
+ SM( " QS\| eps_ppl:\s+{}".format(self.regex_f)),
+ SM( " QS\| eps_ppnl:\s+{}".format(self.regex_f)),
+ ],
+ ),
+ SM( " ATOMIC KIND INFORMATION",
+ sections=["x_cp2k_section_atomic_kinds", "section_method_basis_set"],
+ subMatchers=[
+ SM( "\s+(?P<x_cp2k_kind_number>{0})\. Atomic kind: (?P<x_cp2k_kind_element_symbol>{1})\s+Number of atoms:\s+(?P<x_cp2k_kind_number_of_atoms>{1})".format(self.regex_i, self.regex_word),
+ repeats=True,
+ sections=["x_cp2k_section_atomic_kind", "x_cp2k_section_kind_basis_set"],
+ subMatchers=[
+ SM( " Orbital Basis Set\s+(?P<x_cp2k_kind_basis_set_name>{})".format(self.regex_word)),
+ SM( " Number of orbital shell sets:\s+(?P<x_cp2k_basis_set_number_of_orbital_shell_sets>{})".format(self.regex_i)),
+ SM( " Number of orbital shells:\s+(?P<x_cp2k_basis_set_number_of_orbital_shells>{})".format(self.regex_i)),
+ SM( " Number of primitive Cartesian functions:\s+(?P<x_cp2k_basis_set_number_of_primitive_cartesian_functions>{})".format(self.regex_i)),
+ SM( " Number of Cartesian basis functions:\s+(?P<x_cp2k_basis_set_number_of_cartesian_basis_functions>{})".format(self.regex_i)),
+ SM( " Number of spherical basis functions:\s+(?P<x_cp2k_basis_set_number_of_spherical_basis_functions>{})".format(self.regex_i)),
+ SM( " Norm type:\s+(?P<x_cp2k_basis_set_norm_type>{})".format(self.regex_i)),
+ ]
+ )
+ ]
+ ),
SM( " Total number of",
forwardMatch=True,
sections=["x_cp2k_section_total_numbers"],
@@ -245,7 +294,13 @@ class CommonMatcher(object):
SM( " max_diis:\s+{}".format(self.regex_i)),
SM( " eps_scf:\s+(?P<scf_threshold_energy_change>{})".format(self.regex_f)),
]
- )
+ ),
+ SM( " MP2\|",
+ adHoc=self.adHoc_mp2()
+ ),
+ SM( " RI-RPA\|",
+ adHoc=self.adHoc_rpa()
+ ),
]
)
@@ -285,7 +340,32 @@ class CommonMatcher(object):
def onClose_x_cp2k_section_quickstep_settings(self, backend, gIndex, section):
backend.addValue("program_basis_set_type", "gaussian")
- # backend.addValue("electronic_structure_method", "DFT")
+ backend.addValue("electronic_structure_method", self.test_electronic_structure_method)
+
+ def onClose_section_method_basis_set(self, backend, gIndex, section):
+ backend.addValue("method_basis_set_kind", "wavefunction")
+ backend.addValue("number_of_basis_sets_atom_centered", len(self.basis_to_kind_mapping))
+ backend.addArrayValues("mapping_section_method_basis_set_atom_centered", np.array(self.basis_to_kind_mapping))
+
+ def onClose_x_cp2k_section_atomic_kind(self, backend, gIndex, section):
+ kindID = backend.openSection("section_method_atom_kind")
+ basisID = backend.openSection("section_basis_set_atom_centered")
+
+ element_symbol = section.get_latest_value("x_cp2k_kind_element_symbol")
+ kind_number = section.get_latest_value("x_cp2k_kind_number")
+ basis_set_name = section.get_latest_value(["x_cp2k_section_kind_basis_set", "x_cp2k_kind_basis_set_name"])
+ atom_number = self.get_atomic_number(element_symbol)
+ kind_label = element_symbol + str(kind_number)
+ backend.addValue("method_atom_kind_atom_number", atom_number)
+ backend.addValue("method_atom_kind_label", kind_label)
+ backend.addValue("basis_set_atom_number", atom_number)
+ backend.addValue("basis_set_atom_centered_short_name", basis_set_name)
+
+ # Add the reference based mapping between basis and atomic kind
+ self.basis_to_kind_mapping.append([basisID, kindID])
+
+ backend.closeSection("section_basis_set_atom_centered", basisID)
+ backend.closeSection("section_method_atom_kind", kindID)
def onClose_x_cp2k_section_programinformation(self, backend, gIndex, section):
input_file = section.get_latest_value("x_cp2k_input_filename")
@@ -401,12 +481,12 @@ class CommonMatcher(object):
"""
def wrapper(parser):
parser.fIn.readline()
- eigenvalues = np.array([float(x) for x in parser.fIn.readline().split()][::-1])
+ 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.fliplr(np.array([row1, row2, row3]))
+ 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
@@ -432,7 +512,7 @@ class CommonMatcher(object):
def wrapper(parser):
# Define the regex that extracts the information
- regex_string = r"\s+\d+\s+\d+\s+(\w+)\s+\d+\s+({0})\s+({0})\s+({0})".format(self.regex_f)
+ regex_string = r"\s+\d+\s+(\d+)\s+(\w+)\s+\d+\s+({0})\s+({0})\s+({0})".format(self.regex_f)
regex_compiled = re.compile(regex_string)
match = True
@@ -450,9 +530,9 @@ class CommonMatcher(object):
if result:
match = True
- label = result.groups()[0]
+ label = result.groups()[1] + result.groups()[0]
labels.append(label)
- coordinate = [float(x) for x in result.groups()[1:]]
+ coordinate = [float(x) for x in result.groups()[2:]]
coordinates.append(coordinate)
else:
match = False
@@ -487,12 +567,28 @@ class CommonMatcher(object):
return wrapper
+ def adHoc_dft_plus_u(self):
+ def wrapper(parser):
+ self.test_electronic_structure_method = "DFT+U"
+ return wrapper
+
+ def adHoc_mp2(self):
+ def wrapper(parser):
+ self.test_electronic_structure_method = "MP2"
+ return wrapper
+
+ def adHoc_rpa(self):
+ def wrapper(parser):
+ self.test_electronic_structure_method = "RPA"
+ return wrapper
+
def debug(self):
def wrapper(parser):
- print "FOUND"
+ print("FOUND")
return wrapper
#===========================================================================
+ # MISC functions
def getOnCloseTriggers(self):
"""
Returns:
@@ -503,3 +599,42 @@ class CommonMatcher(object):
for attr, callback in extractOnCloseTriggers(self).items():
onClose[attr] = [callback]
return onClose
+
+ def get_atomic_number(self, symbol):
+ """ Returns the atomic number when given the atomic symbol.
+
+ Args:
+ symbol: atomic symbol as string
+
+ Returns:
+ The atomic number (number of protons) for the given symbol.
+ """
+ chemical_symbols = [
+ 'X', 'H', 'He', 'Li', 'Be',
+ 'B', 'C', 'N', 'O', 'F',
+ 'Ne', 'Na', 'Mg', 'Al', 'Si',
+ 'P', 'S', 'Cl', 'Ar', 'K',
+ 'Ca', 'Sc', 'Ti', 'V', 'Cr',
+ 'Mn', 'Fe', 'Co', 'Ni', 'Cu',
+ 'Zn', 'Ga', 'Ge', 'As', 'Se',
+ 'Br', 'Kr', 'Rb', 'Sr', 'Y',
+ 'Zr', 'Nb', 'Mo', 'Tc', 'Ru',
+ 'Rh', 'Pd', 'Ag', 'Cd', 'In',
+ 'Sn', 'Sb', 'Te', 'I', 'Xe',
+ 'Cs', 'Ba', 'La', 'Ce', 'Pr',
+ 'Nd', 'Pm', 'Sm', 'Eu', 'Gd',
+ 'Tb', 'Dy', 'Ho', 'Er', 'Tm',
+ 'Yb', 'Lu', 'Hf', 'Ta', 'W',
+ 'Re', 'Os', 'Ir', 'Pt', 'Au',
+ 'Hg', 'Tl', 'Pb', 'Bi', 'Po',
+ 'At', 'Rn', 'Fr', 'Ra', 'Ac',
+ 'Th', 'Pa', 'U', 'Np', 'Pu',
+ 'Am', 'Cm', 'Bk', 'Cf', 'Es',
+ 'Fm', 'Md', 'No', 'Lr'
+ ]
+
+ atomic_numbers = {}
+ for Z, name in enumerate(chemical_symbols):
+ atomic_numbers[name] = Z
+
+ return atomic_numbers[symbol]
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
index f411c860432bd670af33122bdf9b0e4ea6321090..4766471489381d606667f21c52294139d09769bc 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
@@ -64,7 +64,7 @@ class CP2KInputParser(BasicParser):
self.cache_service.add("vel_add_last")
self.cache_service.add("each_geo_opt")
self.cache_service.add("traj_add_last")
- self.cache_service.add("electronic_structure_method")
+ # self.cache_service.add("electronic_structure_method")
def parse(self):
@@ -219,6 +219,23 @@ class CP2KInputParser(BasicParser):
#=======================================================================
# See if some more exotic calculation is requested (e.g. MP2, DFT+U, GW, RPA)
+ # Search for a WF_CORRELATION section
+ # correlation = self.input_tree.get_section("FORCE_EVAL/DFT/XC/WF_CORRELATION")
+ # method = "DFT"
+ # if correlation.accessed:
+ # method = correlation.get_keyword_value_raw("METHOD")
+ # if method != "NONE":
+ # # Can't really decide which method used (MP2, RPA, GW)
+ # method = None
+
+ # # Search for DFT+U settings
+ # kinds = self.input_tree.get_section_list("FORCE_EVAL/SUBSYS/KIND")
+ # for kind in kinds:
+ # dft_u = kind.get_subsection("DFT_PLUS_U")
+ # if dft_u.accessed:
+ # method = "DFT+U"
+
+ # self.cache_service["electronic_structure_method"] = method
#=======================================================================
# Stress tensor calculation method
diff --git a/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_no_input/unittest.out b/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_no_input/unittest.out
new file mode 100644
index 0000000000000000000000000000000000000000..a2a4bd56503903084a990d558b7592f24b8476be
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_no_input/unittest.out
@@ -0,0 +1,7896 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2016-05-09 15:28:27.187
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 11416
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/energy_force
+
+ CP2K| version string: CP2K version 2.6.2
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name si_bulk8.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../GTH_POTENTIALS
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name Si_bulk8
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type ENERGY_FORCE
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level HIGH
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 8070380 8070380 8070380 8070380
+ MEMORY| MemFree 2370516 2370516 2370516 2370516
+ MEMORY| Buffers 949892 949892 949892 949892
+ MEMORY| Cached 2297496 2297496 2297496 2297496
+ MEMORY| Slab 500268 500268 500268 500268
+ MEMORY| SReclaimable 460476 460476 460476 460476
+ MEMORY| MemLikelyFree 6078380 6078380 6078380 6078380
+
+
+ *** Fundamental physical constants (SI units) ***
+
+ *** Literature: B. J. Mohr and B. N. Taylor,
+ *** CODATA recommended values of the fundamental physical
+ *** constants: 2006, Web Version 5.1
+ *** http://physics.nist.gov/constants
+
+ Speed of light in vacuum [m/s] 2.99792458000000E+08
+ Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
+ Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
+ Planck constant (h) [J*s] 6.62606896000000E-34
+ Planck constant (h-bar) [J*s] 1.05457162825177E-34
+ Elementary charge [C] 1.60217648700000E-19
+ Electron mass [kg] 9.10938215000000E-31
+ Electron g factor [ ] -2.00231930436220E+00
+ Proton mass [kg] 1.67262163700000E-27
+ Fine-structure constant 7.29735253760000E-03
+ Rydberg constant [1/m] 1.09737315685270E+07
+ Avogadro constant [1/mol] 6.02214179000000E+23
+ Boltzmann constant [J/K] 1.38065040000000E-23
+ Atomic mass unit [kg] 1.66053878200000E-27
+ Bohr radius [m] 5.29177208590000E-11
+
+ *** Conversion factors ***
+
+ [u] -> [a.u.] 1.82288848426455E+03
+ [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
+ [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
+ [a.u.] -> [s] 2.41888432650478E-17
+ [a.u.] -> [fs] 2.41888432650478E-02
+ [a.u.] -> [J] 4.35974393937059E-18
+ [a.u.] -> [N] 8.23872205491840E-08
+ [a.u.] -> [K] 3.15774647902944E+05
+ [a.u.] -> [kJ/mol] 2.62549961709828E+03
+ [a.u.] -> [kcal/mol] 6.27509468713739E+02
+ [a.u.] -> [Pa] 2.94210107994716E+13
+ [a.u.] -> [bar] 2.94210107994716E+08
+ [a.u.] -> [atm] 2.90362800883016E+08
+ [a.u.] -> [eV] 2.72113838565563E+01
+ [a.u.] -> [Hz] 6.57968392072181E+15
+ [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
+ [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
+
+
+ CELL_TOP| Volume [angstrom^3]: 160.165
+ CELL_TOP| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
+ CELL_TOP| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
+ CELL_TOP| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
+ CELL_TOP| Angle (b,c), alpha [degree]: 90.000
+ CELL_TOP| Angle (a,c), beta [degree]: 90.000
+ CELL_TOP| Angle (a,b), gamma [degree]: 90.000
+ CELL_TOP| Numerically orthorhombic: YES
+
+
+ SUBCELL GRID INFO FOR THE NONBONDED NEIGHBOR LISTS
+
+ NUMBER OF SUBCELLS :: 2 2 2
+ NUMBER OF PERIODIC IMAGES :: 1 1 1
+ NUMBER OF INTERACTING SUBCELLS :: 2 2 2
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ CELL| Volume [angstrom^3]: 160.165
+ CELL| Vector a [angstrom]: 5.431 0.000 0.000 |a| = 5.431
+ CELL| Vector b [angstrom]: 0.000 5.431 0.000 |b| = 5.431
+ CELL| Vector c [angstrom]: 0.000 0.000 5.431 |c| = 5.431
+ CELL| Angle (b,c), alpha [degree]: 90.000
+ CELL| Angle (a,c), beta [degree]: 90.000
+ CELL| Angle (a,b), gamma [degree]: 90.000
+ CELL| Numerically orthorhombic: YES
+
+ CELL_REF| Volume [angstrom^3]: 160.165
+ CELL_REF| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
+ CELL_REF| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
+ CELL_REF| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
+ CELL_REF| Angle (b,c), alpha [degree]: 90.000
+ CELL_REF| Angle (a,c), beta [degree]: 90.000
+ CELL_REF| Angle (a,b), gamma [degree]: 90.000
+ CELL_REF| Numerically orthorhombic: YES
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+ RADII: ORBITAL BASIS in angstrom Kind Label Radius OCE Radius
+ 1 Si 7.289139 7.289139
+
+ RADII: SHELL SETS OF ORBITAL BASIS in angstrom Kind Label Set Radius
+ 1 Si 1 7.289139
+ 2 3.018919
+
+ RADII: PRIMITIVE GAUSSIANS OF ORBITAL BASIS in anKindomLabel Set Radius
+ 1 Si 1 1.540830
+ 2.581331
+ 4.306488
+ 7.289139
+ 1 Si 2 3.018919
+
+ RADII: GEMINAL BASIS in angstrom Kind Label Radius
+ 1 Si no basis
+
+ RADII: SHELL SETS OF GEMINAL BASIS in angstrom Kind Label Set Radius
+ 1 Si no basis
+
+ RADII: PRIMITIVE GEMINALS OF GEMINAL BASIS in angKindm Label Set Radius
+ 1 Si no basis
+
+ RADII: AUXILLIARY BASIS in angstrom Kind Label Radius OCE Radius
+ 1 Si no basis
+
+ RADII: SHELL SETS OF AUXILLIARY BASIS in angstromKind Label Set Radius
+ 1 Si no basis
+
+ RADII: PRIMITIVE GAUSSIANS OF AUXILLIARY BASIS inKindstLabel Set Radius
+ 1 Si no basis
+
+ RADII: LOCAL RI BASIS in angstrom Kind Label Radius OCE Radius
+ 1 Si no basis
+
+ RADII: SHELL SETS OF LOCAL RI BASIS in angstrom Kind Label Set Radius
+ 1 Si no basis
+
+ RADII: PRIMITIVE GAUSSIANS OF LOCAL RI BASIS in aKindroLabel Set Radius
+ 1 Si no basis
+
+ RADII: CORE CHARGE DISTRIBUTIONS in angstrom Kind Label Radius
+ 1 Si 1.764766
+
+ RADII: LOCAL PART OF GTH/ELP PP in angstrom Kind Label Radius
+ 1 Si 0.845813
+
+ RADII: NON-LOCAL PART OF GTH PP in angstrom Kind Label Radius
+ 1 Si 1.379482
+
+ RADII: ONE CENTER PROJECTORS in angstrom Kind Label Radius
+
+ DISTRIBUTION OF THE MOLECULES Process Number of molecules
+ 0 8
+ Sum 8
+
+ Process Kind Local molecules (global indices)
+ 0 1 1
+ 2 2
+ 3 3
+ 4 4
+ 5 5
+ 6 6
+ 7 7
+ 8 8
+
+ DISTRIBUTION OF THE PARTICLES Process Number of particles
+ 0 8
+ Sum 8
+
+ Process Kind Local particles (global indices)
+ 0 1 1 2 3 4 5 6 7 8
+
+ DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
+ DFT| Multiplicity 1
+ DFT| Number of spin states 1
+ DFT| Charge 0
+ DFT| Self-interaction correction (SIC) NO
+ DFT| Cutoffs: density 1.000000E-10
+ DFT| gradient 1.000000E-10
+ DFT| tau 1.000000E-10
+ DFT| cutoff_smoothing_range 0.000000E+00
+ DFT| XC density smoothing NONE
+ DFT| XC derivatives PW
+ FUNCTIONAL| ROUTINE=NEW
+ FUNCTIONAL| PADE:
+ FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
+
+ QS| Method: GPW
+ QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
+ QS| Number of grid levels: 4
+ QS| Density cutoff [a.u.]: 150.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level 150.0
+ QS| 2) grid level 50.0
+ QS| 3) grid level 16.7
+ QS| 4) grid level 5.6
+ QS| Grid level progression factor: 3.0
+ QS| Relative density cutoff [a.u.]: 30.0
+ QS| Consistent realspace mapping and integration
+ QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
+ QS| eps_filter_matrix: 0.0E+00
+ QS| eps_core_charge: 1.0E-12
+ QS| eps_rho_gspace: 1.0E-10
+ QS| eps_rho_rspace: 1.0E-10
+ QS| eps_gvg_rspace: 1.0E-05
+ QS| eps_ppl: 1.0E-02
+ QS| eps_ppnl: 1.0E-07
+
+
+ ATOMIC KIND INFORMATION
+
+ 1. Atomic kind: Si Number of atoms: 8
+
+ Orbital Basis Set DZVP-GTH-PADE
+
+ Number of orbital shell sets: 2
+ Number of orbital shells: 5
+ Number of primitive Cartesian functions: 5
+ Number of Cartesian basis functions: 14
+ Number of spherical basis functions: 13
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 3s 1.203242 0.269412
+ 0.468841 -0.102290
+ 0.167986 -0.147195
+ 0.057562 -0.015996
+
+ 1 2 4s 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.083755
+
+ 1 3 4px 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+ 1 3 4py 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+ 1 3 4pz 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+
+ 1 4 5px 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+ 1 4 5py 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+ 1 4 5pz 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+
+ 2 1 3dx2 0.450000 0.406941
+ 2 1 3dxy 0.450000 0.704842
+ 2 1 3dxz 0.450000 0.704842
+ 2 1 3dy2 0.450000 0.406941
+ 2 1 3dyz 0.450000 0.704842
+ 2 1 3dz2 0.450000 0.406941
+
+ Potential information for GTH-PADE-q4
+
+ Description: Goedecker-Teter-Hutter pseudopotential
+ Goedecker et al., PRB 54, 1703 (1996)
+ Hartwigsen et al., PRB 58, 3641 (1998)
+ Krack, TCA 114, 145 (2005)
+
+ Gaussian exponent of the core charge distribution: 2.582645
+ Electronic configuration (s p d ...): 2 2
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.440000 -7.336103
+
+ Parameters of the non-local part of the GTH pseudopotential:
+
+ l r(l) h(i,j,l)
+
+ 0 0.422738 5.906928 -1.261894
+ -1.261894 3.258196
+ 1 0.484278 2.727013
+
+
+ MOLECULE KIND INFORMATION
+
+
+ All atoms are their own molecule, skipping detailed information
+
+
+ TOTAL NUMBERS AND MAXIMUM NUMBERS
+
+ Total number of - Atomic kinds: 1
+ - Atoms: 8
+ - Shell sets: 16
+ - Shells: 40
+ - Primitive Cartesian functions: 40
+ - Cartesian basis functions: 112
+ - Spherical basis functions: 104
+
+ Maximum angular momentum of- Orbital basis functions: 2
+ - Local part of the GTH pseudopotential: 0
+ - Non-local part of the GTH pseudopotential: 2
+
+
+ MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
+
+ Atom Kind Element X Y Z Z(eff) Mass
+
+ 1 1 Si 14 0.000000 0.000000 0.000000 4.00 28.0855
+ 2 1 Si 14 0.000000 2.715349 2.715349 4.00 28.0855
+ 3 1 Si 14 2.715349 2.715349 0.000000 4.00 28.0855
+ 4 1 Si 14 2.715349 0.000000 2.715349 4.00 28.0855
+ 5 1 Si 14 4.073023 1.357674 4.073023 4.00 28.0855
+ 6 1 Si 14 1.357674 1.357674 1.357674 4.00 28.0855
+ 7 1 Si 14 1.357674 4.073023 4.073023 4.00 28.0855
+ 8 1 Si 14 4.073023 4.073023 1.357674 4.00 28.0855
+
+
+
+ REQUESTED STRUCTURE DATA
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 300
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-07
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: BROYDEN_MIXING
+ charge density mixing in g-space
+ --------------------------------------------------------
+ No outer SCF
+
+ PW_GRID| Information for grid number 1
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 2
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 3
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 4
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 1
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 2
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 3
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 4
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE PARTICLES (ROWS)
+ Process row Number of particles Number of matrix rows
+ 0 8 -1
+ Sum 8 -1
+
+ DISTRIBUTION OF THE PARTICLES (COLUMNS)
+ Process col Number of particles Number of matrix columns
+ 0 8 -1
+ Sum 8 -1
+
+ <distribution_2d> { id_nr= 1 ref_count= 1,
+ n_row_distribution= 8,
+ row_distribution= ( 0, 0, 0, 0, 0, 0, 0, 0,),
+ n_col_distribution= 8,
+ col_distribution= ( 0, 0, 0, 0, 0, 0, 0, 0,),
+ n_local_rows= ( 8,),
+ local_rows=(
+( 1, 2, 3, 4, 5,
+ 6, 7, 8 )
+ ),
+ n_local_cols= ( 8,),
+ local_cols=(
+( 1, 2, 3, 4, 5,
+ 6, 7, 8 )
+ ),
+ blacs_env= group= 0, ref_count= 5,
+ mepos=( 0, 0),
+ num_pe=( 1, 1),
+ blacs2mpi= 0
+ para_env=<cp_para_env id= 0>,
+ my_pid= 0, n_pid= 1 }
+ }
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Extrapolation method: initial_guess
+
+ Atomic guess: The first density matrix is obtained in terms of atomic orbitals
+ and electronic configurations assigned to each atomic kind
+
+ Guess for atomic kind: Si
+
+ Electronic structure
+ Total number of core electrons 10.00
+ Total number of valence electrons 4.00
+ Total number of electrons 14.00
+ Multiplicity not specified
+ S [ 2.00 2.00] 2.00
+ P [ 6.00] 2.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 0.191310 -3.618313869735
+ 2 0.731569E-01 -3.691159009622
+ 3 0.405574E-02 -3.699900512584
+ 4 0.328704E-02 -3.699908407293
+ 5 0.320845E-02 -3.699909118998
+ 6 0.316809E-02 -3.699909477757
+ 7 0.331859E-05 -3.699923449535
+ 8 0.110258E-06 -3.699923449550
+
+ Energy components [Hartree] Total Energy :: -3.699923449550
+ Band Energy :: -1.012729790251
+ Kinetic Energy :: 1.397012768229
+ Potential Energy :: -5.096936217779
+ Virial (-V/T) :: 3.648453567279
+ Core Energy :: -5.703543362687
+ XC Energy :: -0.980691562795
+ Coulomb Energy :: 2.984311475932
+ Total Pseudopotential Energy :: -7.145739758818
+ Local Pseudopotential Energy :: -7.987908627736
+ Nonlocal Pseudopotential Energy :: 0.842168868918
+ Confinement :: 0.451836279031
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 2.000 -0.378230 -10.292155
+
+ 1 1 2.000 -0.128135 -3.486734
+
+ Re-scaling the density matrix to get the right number of electrons
+ # Electrons Trace(P) Scaling factor
+ 32 31.129 1.028
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999982 0.0000000018
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000043
+ Total charge density g-space grids: -0.0000000043
+
+
+ Core Hamiltonian energy: 17.2606520455
+ Hartree energy: 42.0267986132
+ Exchange-correlation energy: -9.4555961214
+ Coulomb (electron-electron) energy: 1.8994070931
+ Maximum deviation from MO S-orthonormality 0.1000E+01
+ Minimum/Maximum MO magnitude 0.0000E+00 0.0000E+00
+ 1 NoMix/Diag. 0.40E+00 0.9 0.75558724 -32.2320848878 -3.22E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999956 0.0000000044
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000017
+ Total charge density g-space grids: -0.0000000017
+
+
+ Core Hamiltonian energy: 18.3474682194
+ Hartree energy: 42.1175796106
+ Exchange-correlation energy: -9.5429219531
+ Coulomb (electron-electron) energy: 2.1318687193
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.6228E+00 0.1890E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.05667976 -31.1418135481 1.09E+00
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999907 0.0000000093
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000033
+ Total charge density g-space grids: 0.0000000033
+
+
+ Core Hamiltonian energy: 18.2312708091
+ Hartree energy: 42.3503780825
+ Exchange-correlation energy: -9.7151098081
+ Coulomb (electron-electron) energy: 2.5340985498
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5994E+00 0.2050E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.09691469 -31.1974003416 -5.56E-02
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999897 0.0000000103
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000042
+ Total charge density g-space grids: 0.0000000042
+
+
+ Core Hamiltonian energy: 18.0592667329
+ Hartree energy: 42.3803701993
+ Exchange-correlation energy: -9.7135449111
+ Coulomb (electron-electron) energy: 2.5282191572
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5666E+00 0.2348E+01
+ 4 Broy./Diag. 0.40E+00 1.4 0.00245608 -31.3378474040 -1.40E-01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999888 0.0000000112
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0647145020
+ Hartree energy: 42.4121545902
+ Exchange-correlation energy: -9.7138951069
+ Coulomb (electron-electron) energy: 2.5264107289
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5678E+00 0.2340E+01
+ 5 Broy./Diag. 0.40E+00 1.4 0.00235460 -31.3009654398 3.69E-02
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999888 0.0000000112
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0687450544
+ Hartree energy: 42.4120460503
+ Exchange-correlation energy: -9.7140675731
+ Coulomb (electron-electron) energy: 2.5267629790
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 6 Broy./Diag. 0.40E+00 1.4 0.00007565 -31.2972158934 3.75E-03
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000050
+ Total charge density g-space grids: 0.0000000050
+
+
+ Core Hamiltonian energy: 18.0686754393
+ Hartree energy: 42.4117950535
+ Exchange-correlation energy: -9.7142604426
+ Coulomb (electron-electron) energy: 2.5271673228
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 1.4 0.00009004 -31.2977293749 -5.13E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0685872217
+ Hartree energy: 42.4117665962
+ Exchange-correlation energy: -9.7142598092
+ Coulomb (electron-electron) energy: 2.5271694810
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 1.4 0.00000186 -31.2978454163 -1.16E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0685858541
+ Hartree energy: 42.4117283490
+ Exchange-correlation energy: -9.7142583272
+ Coulomb (electron-electron) energy: 2.5271711411
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 9 Broy./Diag. 0.40E+00 1.6 0.00000252 -31.2978835492 -3.81E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0685842971
+ Hartree energy: 42.4117282458
+ Exchange-correlation energy: -9.7142583232
+ Coulomb (electron-electron) energy: 2.5271711399
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 10 Broy./Diag. 0.40E+00 1.5 5.6405E-09 -31.2978852054 -1.66E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858429706012
+ Hartree energy: 42.41172824581675
+ Exchange-correlation energy: -9.71425832315954
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717113991578
+
+ Total energy: -31.29788520535767
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525592466418
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:28:42 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si 0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total 0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000003 Y= -0.00000003 Z= -0.00000002 Total= 0.00000004
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09103786 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09103785 0.09085421
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09085422 0.20028206 0.20028206 0.20028207
+ Fermi Energy [eV] : 5.449952
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0685842936
+ Hartree energy: 42.4117280752
+ Exchange-correlation energy: -9.7142583166
+ Coulomb (electron-electron) energy: 2.5271711387
+
+
+ FORCES [a.u.]
+
+ Atom Kind Component X Y Z
+
+ 1 1 overlap -0.000000 -0.000000 -0.000000
+ 1 1 overlap_admm 0.000000 0.000000 0.000000
+ 1 1 kinetic 0.000000 0.000000 0.000000
+ 1 1 gth_ppl -0.000000 -0.000000 -0.000000
+ 1 1 gth_nlcc 0.000000 0.000000 0.000000
+ 1 1 gth_ppnl 0.000000 0.000000 0.000000
+ 1 1 core_overlap -0.000000 -0.000000 -0.000000
+ 1 1 rho_core -0.000000 -0.000000 -0.000000
+ 1 1 rho_elec -0.000000 -0.000000 -0.000000
+ 1 1 rho_lri_el 0.000000 0.000000 0.000000
+ 1 1 ch_pulay 0.000000 0.000000 0.000000
+ 1 1 dispersion 0.000000 0.000000 0.000000
+ 1 1 other 0.000000 0.000000 0.000000
+ 1 1 fock_4c 0.000000 0.000000 0.000000
+ 1 1 hfx_ri 0.000000 0.000000 0.000000
+ 1 1 ehrenfest 0.000000 0.000000 0.000000
+ 1 1 efield 0.000000 0.000000 0.000000
+ 1 1 eev 0.000000 0.000000 0.000000
+ 1 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 1 1 mp2_sep 0.000000 0.000000 0.000000
+ 1 1 total -0.000000 -0.000000 -0.000000
+
+ 2 1 overlap 0.000000 -0.000000 -0.000000
+ 2 1 overlap_admm 0.000000 0.000000 0.000000
+ 2 1 kinetic -0.000000 -0.000000 -0.000000
+ 2 1 gth_ppl 0.000000 0.000000 0.000000
+ 2 1 gth_nlcc 0.000000 0.000000 0.000000
+ 2 1 gth_ppnl -0.000000 -0.000000 -0.000000
+ 2 1 core_overlap 0.000000 -0.000000 -0.000000
+ 2 1 rho_core -0.000000 0.000000 0.000000
+ 2 1 rho_elec 0.000000 0.000000 0.000000
+ 2 1 rho_lri_el 0.000000 0.000000 0.000000
+ 2 1 ch_pulay 0.000000 0.000000 0.000000
+ 2 1 dispersion 0.000000 0.000000 0.000000
+ 2 1 other 0.000000 0.000000 0.000000
+ 2 1 fock_4c 0.000000 0.000000 0.000000
+ 2 1 hfx_ri 0.000000 0.000000 0.000000
+ 2 1 ehrenfest 0.000000 0.000000 0.000000
+ 2 1 efield 0.000000 0.000000 0.000000
+ 2 1 eev 0.000000 0.000000 0.000000
+ 2 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 2 1 mp2_sep 0.000000 0.000000 0.000000
+ 2 1 total -0.000000 -0.000000 -0.000000
+
+ 3 1 overlap -0.000000 -0.000000 0.000000
+ 3 1 overlap_admm 0.000000 0.000000 0.000000
+ 3 1 kinetic -0.000000 0.000000 -0.000000
+ 3 1 gth_ppl 0.000000 0.000000 0.000000
+ 3 1 gth_nlcc 0.000000 0.000000 0.000000
+ 3 1 gth_ppnl -0.000000 -0.000000 -0.000000
+ 3 1 core_overlap -0.000000 -0.000000 0.000000
+ 3 1 rho_core 0.000000 0.000000 -0.000000
+ 3 1 rho_elec 0.000000 -0.000000 0.000000
+ 3 1 rho_lri_el 0.000000 0.000000 0.000000
+ 3 1 ch_pulay 0.000000 0.000000 0.000000
+ 3 1 dispersion 0.000000 0.000000 0.000000
+ 3 1 other 0.000000 0.000000 0.000000
+ 3 1 fock_4c 0.000000 0.000000 0.000000
+ 3 1 hfx_ri 0.000000 0.000000 0.000000
+ 3 1 ehrenfest 0.000000 0.000000 0.000000
+ 3 1 efield 0.000000 0.000000 0.000000
+ 3 1 eev 0.000000 0.000000 0.000000
+ 3 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 3 1 mp2_sep 0.000000 0.000000 0.000000
+ 3 1 total -0.000000 -0.000000 -0.000000
+
+ 4 1 overlap -0.000000 0.000000 -0.000000
+ 4 1 overlap_admm 0.000000 0.000000 0.000000
+ 4 1 kinetic -0.000000 -0.000000 -0.000000
+ 4 1 gth_ppl 0.000000 0.000000 0.000000
+ 4 1 gth_nlcc 0.000000 0.000000 0.000000
+ 4 1 gth_ppnl -0.000000 -0.000000 -0.000000
+ 4 1 core_overlap -0.000000 0.000000 -0.000000
+ 4 1 rho_core 0.000000 -0.000000 0.000000
+ 4 1 rho_elec 0.000000 0.000000 0.000000
+ 4 1 rho_lri_el 0.000000 0.000000 0.000000
+ 4 1 ch_pulay 0.000000 0.000000 0.000000
+ 4 1 dispersion 0.000000 0.000000 0.000000
+ 4 1 other 0.000000 0.000000 0.000000
+ 4 1 fock_4c 0.000000 0.000000 0.000000
+ 4 1 hfx_ri 0.000000 0.000000 0.000000
+ 4 1 ehrenfest 0.000000 0.000000 0.000000
+ 4 1 efield 0.000000 0.000000 0.000000
+ 4 1 eev 0.000000 0.000000 0.000000
+ 4 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 4 1 mp2_sep 0.000000 0.000000 0.000000
+ 4 1 total -0.000000 -0.000000 -0.000000
+
+ 5 1 overlap 0.000000 -0.000000 0.000000
+ 5 1 overlap_admm 0.000000 0.000000 0.000000
+ 5 1 kinetic -0.000000 0.000000 -0.000000
+ 5 1 gth_ppl -0.000000 -0.000000 0.000000
+ 5 1 gth_nlcc 0.000000 0.000000 0.000000
+ 5 1 gth_ppnl 0.000000 0.000000 -0.000000
+ 5 1 core_overlap 0.000000 0.000000 0.000000
+ 5 1 rho_core 0.000000 -0.000000 0.000000
+ 5 1 rho_elec 0.000000 -0.000000 0.000000
+ 5 1 rho_lri_el 0.000000 0.000000 0.000000
+ 5 1 ch_pulay 0.000000 0.000000 0.000000
+ 5 1 dispersion 0.000000 0.000000 0.000000
+ 5 1 other 0.000000 0.000000 0.000000
+ 5 1 fock_4c 0.000000 0.000000 0.000000
+ 5 1 hfx_ri 0.000000 0.000000 0.000000
+ 5 1 ehrenfest 0.000000 0.000000 0.000000
+ 5 1 efield 0.000000 0.000000 0.000000
+ 5 1 eev 0.000000 0.000000 0.000000
+ 5 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 5 1 mp2_sep 0.000000 0.000000 0.000000
+ 5 1 total 0.000000 0.000000 0.000000
+
+ 6 1 overlap -0.000000 -0.000000 -0.000000
+ 6 1 overlap_admm 0.000000 0.000000 0.000000
+ 6 1 kinetic 0.000000 0.000000 0.000000
+ 6 1 gth_ppl -0.000000 -0.000000 -0.000000
+ 6 1 gth_nlcc 0.000000 0.000000 0.000000
+ 6 1 gth_ppnl 0.000000 0.000000 0.000000
+ 6 1 core_overlap 0.000000 0.000000 0.000000
+ 6 1 rho_core -0.000000 -0.000000 -0.000000
+ 6 1 rho_elec -0.000000 -0.000000 -0.000000
+ 6 1 rho_lri_el 0.000000 0.000000 0.000000
+ 6 1 ch_pulay 0.000000 0.000000 0.000000
+ 6 1 dispersion 0.000000 0.000000 0.000000
+ 6 1 other 0.000000 0.000000 0.000000
+ 6 1 fock_4c 0.000000 0.000000 0.000000
+ 6 1 hfx_ri 0.000000 0.000000 0.000000
+ 6 1 ehrenfest 0.000000 0.000000 0.000000
+ 6 1 efield 0.000000 0.000000 0.000000
+ 6 1 eev 0.000000 0.000000 0.000000
+ 6 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 6 1 mp2_sep 0.000000 0.000000 0.000000
+ 6 1 total 0.000000 0.000000 0.000000
+
+ 7 1 overlap 0.000000 0.000000 0.000000
+ 7 1 overlap_admm 0.000000 0.000000 0.000000
+ 7 1 kinetic 0.000000 -0.000000 -0.000000
+ 7 1 gth_ppl -0.000000 0.000000 -0.000000
+ 7 1 gth_nlcc 0.000000 0.000000 0.000000
+ 7 1 gth_ppnl 0.000000 -0.000000 0.000000
+ 7 1 core_overlap 0.000000 0.000000 0.000000
+ 7 1 rho_core -0.000000 0.000000 0.000000
+ 7 1 rho_elec -0.000000 0.000000 0.000000
+ 7 1 rho_lri_el 0.000000 0.000000 0.000000
+ 7 1 ch_pulay 0.000000 0.000000 0.000000
+ 7 1 dispersion 0.000000 0.000000 0.000000
+ 7 1 other 0.000000 0.000000 0.000000
+ 7 1 fock_4c 0.000000 0.000000 0.000000
+ 7 1 hfx_ri 0.000000 0.000000 0.000000
+ 7 1 ehrenfest 0.000000 0.000000 0.000000
+ 7 1 efield 0.000000 0.000000 0.000000
+ 7 1 eev 0.000000 0.000000 0.000000
+ 7 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 7 1 mp2_sep 0.000000 0.000000 0.000000
+ 7 1 total 0.000000 0.000000 0.000000
+
+ 8 1 overlap 0.000000 0.000000 -0.000000
+ 8 1 overlap_admm 0.000000 0.000000 0.000000
+ 8 1 kinetic -0.000000 -0.000000 0.000000
+ 8 1 gth_ppl -0.000000 0.000000 -0.000000
+ 8 1 gth_nlcc 0.000000 0.000000 0.000000
+ 8 1 gth_ppnl 0.000000 -0.000000 0.000000
+ 8 1 core_overlap 0.000000 0.000000 0.000000
+ 8 1 rho_core 0.000000 0.000000 -0.000000
+ 8 1 rho_elec 0.000000 0.000000 0.000000
+ 8 1 rho_lri_el 0.000000 0.000000 0.000000
+ 8 1 ch_pulay 0.000000 0.000000 0.000000
+ 8 1 dispersion 0.000000 0.000000 0.000000
+ 8 1 other 0.000000 0.000000 0.000000
+ 8 1 fock_4c 0.000000 0.000000 0.000000
+ 8 1 hfx_ri 0.000000 0.000000 0.000000
+ 8 1 ehrenfest 0.000000 0.000000 0.000000
+ 8 1 efield 0.000000 0.000000 0.000000
+ 8 1 eev 0.000000 0.000000 0.000000
+ 8 1 mp2_non_sep 0.000000 0.000000 0.000000
+ 8 1 mp2_sep 0.000000 0.000000 0.000000
+ 8 1 total 0.000000 0.000000 0.000000
+
+ Sum of total 0.000000 0.000000 0.000000
+
+ **************************** NUMERICAL STRESS ********************************
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 5
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 6
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 7
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 8
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 5
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 6
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 7
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 8
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 0
+
+ B(1) = 1.000000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0678428193
+ Hartree energy: 42.4122281225
+ Exchange-correlation energy: -9.7140446807
+ Coulomb (electron-electron) energy: 2.5273194426
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 0.9 0.00191752 -31.2979131640 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679132734
+ Hartree energy: 42.4122024965
+ Exchange-correlation energy: -9.7140443906
+ Coulomb (electron-electron) energy: 2.5273211143
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.00000126 -31.2978680458 4.51E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679117790
+ Hartree energy: 42.4121608517
+ Exchange-correlation energy: -9.7140437937
+ Coulomb (electron-electron) energy: 2.5273235658
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.00000198 -31.2979105880 -4.25E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679094703
+ Hartree energy: 42.4121605493
+ Exchange-correlation energy: -9.7140437090
+ Coulomb (electron-electron) energy: 2.5273234144
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 4 Broy./Diag. 0.40E+00 1.4 0.00000003 -31.2979131145 -2.53E-06
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+ Overlap energy of the core charge distribution: 0.00000000005310
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06790947031986
+ Hartree energy: 42.41216054931865
+ Exchange-correlation energy: -9.71404370904261
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52732341435437
+
+ Total energy: -31.29791311447919
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31470566542083
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:28:51 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si -0.000000
+ 3 Si -0.000000
+ 4 Si -0.000000
+ 5 Si 0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total 0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= -0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08729118 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000002 Y= -0.00000002 Z= -0.00000001 Total= 0.00000003
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24281696 -0.09107454 -0.09107453 -0.09105289
+ -0.09105289 -0.09105288 -0.09105288 0.09082051
+ 0.09082051 0.09082052 0.09082052 0.09084796
+ 0.09084797 0.20023179 0.20025569 0.20025569
+ Fermi Energy [eV] : 5.449235
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679095295
+ Hartree energy: 42.4121603134
+ Exchange-correlation energy: -9.7140435885
+ Coulomb (electron-electron) energy: 2.5273231800
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297913170675034
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 9
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5003E-02 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 10
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2316E-01 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 11
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 12
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6254 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 9
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 10
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 11
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 12
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 0
+
+ B(1) = 2.000000
+ B(2) = -1.000000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0694603234
+ Hartree energy: 42.4110916345
+ Exchange-correlation energy: -9.7144699679
+ Coulomb (electron-electron) energy: 2.5270307183
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.5687E+00 0.2335E+01
+ 1 Broy./Diag. 0.40E+00 0.9 0.00575782 -31.2978574351 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692479740
+ Hartree energy: 42.4111687394
+ Exchange-correlation energy: -9.7144707737
+ Coulomb (electron-electron) energy: 2.5270255373
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.00000387 -31.2979934854 -1.36E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692525327
+ Hartree energy: 42.4112940068
+ Exchange-correlation energy: -9.7144724665
+ Coulomb (electron-electron) energy: 2.5270179309
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.00000605 -31.2978653521 1.28E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692595717
+ Hartree energy: 42.4112949213
+ Exchange-correlation energy: -9.7144727245
+ Coulomb (electron-electron) energy: 2.5270183936
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 4 Broy./Diag. 0.40E+00 1.5 0.00000011 -31.2978576566 7.70E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692593898
+ Hartree energy: 42.4112957180
+ Exchange-correlation energy: -9.7144730374
+ Coulomb (electron-electron) energy: 2.5270189811
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 5 Broy./Diag. 0.40E+00 1.4 0.00000015 -31.2978573547 3.02E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591505
+ Hartree energy: 42.4112957621
+ Exchange-correlation energy: -9.7144730395
+ Coulomb (electron-electron) energy: 2.5270189804
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 6 Broy./Diag. 0.40E+00 1.4 2.7246E-09 -31.2978575520 -1.97E-07
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+ Overlap energy of the core charge distribution: 0.00000000005329
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06925915049647
+ Hartree energy: 42.41129576210763
+ Exchange-correlation energy: -9.71447303950415
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52701898044508
+
+ Total energy: -31.29785755197496
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31580624929167
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:29:01 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si 0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si -0.000000
+ 6 Si -0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total 0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= -0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08220769 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24279774 -0.09102282 -0.09102282 -0.09102281
+ -0.09102281 -0.09100116 -0.09100115 0.09086047
+ 0.09086047 0.09088793 0.09088793 0.09088794
+ 0.09088794 0.20030844 0.20030845 0.20033235
+ Fermi Energy [eV] : 5.451320
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591536
+ Hartree energy: 42.4112958163
+ Exchange-correlation energy: -9.7144730405
+ Coulomb (electron-electron) energy: 2.5270189763
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297857495588428
+
+ E(xx + 0.0010) E(xx - 0.0010) f(numerical)
+ -31.29791317 -31.29785750 -0.02783754
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 13
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 14
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 15
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 16
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 13
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 14
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 15
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 16
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 1
+
+ B(1) = 2.500000
+ B(2) = -2.000000
+ B(3) = 0.500000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000028 -0.0000000028
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0682841417
+ Hartree energy: 42.4120332594
+ Exchange-correlation energy: -9.7142631875
+ Coulomb (electron-electron) energy: 2.5271542299
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5690E+00 0.2339E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00863992 -31.2978852115 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000028 -0.0000000028
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0686007445
+ Hartree energy: 42.4119180398
+ Exchange-correlation energy: -9.7142618695
+ Coulomb (electron-electron) energy: 2.5271617180
+ Maximum deviation from MO S-orthonormality 0.1334E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.7 0.00001211 -31.2976825102 2.03E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685940398
+ Hartree energy: 42.4117536083
+ Exchange-correlation energy: -9.7142594950
+ Coulomb (electron-electron) energy: 2.5271713608
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.9 0.00001698 -31.2978512720 -1.69E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685849431
+ Hartree energy: 42.4117326401
+ Exchange-correlation energy: -9.7142586468
+ Coulomb (electron-electron) energy: 2.5271714405
+ Maximum deviation from MO S-orthonormality 0.1911E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00000203 -31.2978804886 -2.92E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842991
+ Hartree energy: 42.4117286400
+ Exchange-correlation energy: -9.7142584213
+ Coulomb (electron-electron) energy: 2.5271713235
+ Maximum deviation from MO S-orthonormality 0.3553E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000020 -31.2978849073 -4.42E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842330
+ Hartree energy: 42.4117282022
+ Exchange-correlation energy: -9.7142583350
+ Coulomb (electron-electron) energy: 2.5271711833
+ Maximum deviation from MO S-orthonormality 0.2109E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000019 -31.2978853249 -4.18E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842792
+ Hartree energy: 42.4117281143
+ Exchange-correlation energy: -9.7142583181
+ Coulomb (electron-electron) energy: 2.5271711563
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.8 0.00000004 -31.2978853497 -2.48E-08
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858427923087
+ Hartree energy: 42.41172811425314
+ Exchange-correlation energy: -9.71425831814042
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115634808
+
+ Total energy: -31.29788534973142
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593331662
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:29:30 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si -0.000000
+ 6 Si 0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00254175 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102300 0.09083496
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087347 0.20027771 0.20028206 0.20028641
+ Fermi Energy [eV] : 5.450070
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842874
+ Hartree energy: 42.4117280978
+ Exchange-correlation energy: -9.7142583177
+ Coulomb (electron-electron) energy: 2.5271711573
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549447
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 17
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 18
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 19
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 20
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 17
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 18
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 19
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 20
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 2
+
+ B(1) = 2.800000
+ B(2) = -2.800000
+ B(3) = 1.200000
+ B(4) = -0.200000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0688504962
+ Hartree energy: 42.4114575375
+ Exchange-correlation energy: -9.7142537162
+ Coulomb (electron-electron) energy: 2.5271855097
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.5686E+00 0.2334E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00768535 -31.2978851076 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685699579
+ Hartree energy: 42.4115596737
+ Exchange-correlation energy: -9.7142549986
+ Coulomb (electron-electron) energy: 2.5271791377
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00004628 -31.2980647922 -1.80E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685757895
+ Hartree energy: 42.4116912773
+ Exchange-correlation energy: -9.7142570416
+ Coulomb (electron-electron) energy: 2.5271717498
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00005862 -31.2979293998 1.35E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685829368
+ Hartree energy: 42.4117200481
+ Exchange-correlation energy: -9.7142579373
+ Coulomb (electron-electron) energy: 2.5271710773
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00001171 -31.2978943775 3.50E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685840780
+ Hartree energy: 42.4117268216
+ Exchange-correlation energy: -9.7142582005
+ Coulomb (electron-electron) energy: 2.5271710275
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000208 -31.2978867260 7.65E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685843005
+ Hartree energy: 42.4117277866
+ Exchange-correlation energy: -9.7142582886
+ Coulomb (electron-electron) energy: 2.5271711249
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.7 0.00000042 -31.2978856266 1.10E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842884
+ Hartree energy: 42.4117280901
+ Exchange-correlation energy: -9.7142583168
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.8 0.00000014 -31.2978853634 2.63E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842848
+ Hartree energy: 42.4117280951
+ Exchange-correlation energy: -9.7142583170
+ Coulomb (electron-electron) energy: 2.5271711563
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.8 1.6047E-09 -31.2978853622 1.19E-09
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428480039
+ Hartree energy: 42.41172809511872
+ Exchange-correlation energy: -9.71425831704689
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115629744
+
+ Total energy: -31.29788536220278
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593167417
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:30:03 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si -0.000000
+ 3 Si -0.000000
+ 4 Si -0.000000
+ 5 Si -0.000000
+ 6 Si 0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 -0.00254175 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102301 0.09083495
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087348 0.20027770 0.20028206 0.20028642
+ Fermi Energy [eV] : 5.450071
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842854
+ Hartree energy: 42.4117280994
+ Exchange-correlation energy: -9.7142583173
+ Coulomb (electron-electron) energy: 2.5271711562
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557032
+
+ E(xy + 0.0010) E(xy - 0.0010) f(numerical)
+ -31.29788536 -31.29788536 0.00000000
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 21
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 22
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 23
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 24
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 21
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 22
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 23
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 24
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000028 -0.0000000028
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0684181358
+ Hartree energy: 42.4118974453
+ Exchange-correlation energy: -9.7142610548
+ Coulomb (electron-electron) energy: 2.5271618442
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.5689E+00 0.2338E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00842587 -31.2978848987 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685933932
+ Hartree energy: 42.4118334984
+ Exchange-correlation energy: -9.7142603040
+ Coulomb (electron-electron) energy: 2.5271659536
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00007821 -31.2977728374 1.12E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685896838
+ Hartree energy: 42.4117519086
+ Exchange-correlation energy: -9.7142591112
+ Coulomb (electron-electron) energy: 2.5271707058
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00009813 -31.2978569438 -8.41E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685851831
+ Hartree energy: 42.4117337039
+ Exchange-correlation energy: -9.7142585667
+ Coulomb (electron-electron) energy: 2.5271711795
+ Maximum deviation from MO S-orthonormality 0.2140E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00001998 -31.2978791048 -2.22E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685844429
+ Hartree energy: 42.4117290431
+ Exchange-correlation energy: -9.7142583946
+ Coulomb (electron-electron) energy: 2.5271712330
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000398 -31.2978843337 -5.23E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842825
+ Hartree energy: 42.4117283727
+ Exchange-correlation energy: -9.7142583399
+ Coulomb (electron-electron) energy: 2.5271711788
+ Maximum deviation from MO S-orthonormality 0.1684E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000056 -31.2978851098 -7.76E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842855
+ Hartree energy: 42.4117281025
+ Exchange-correlation energy: -9.7142583176
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.9 0.00000025 -31.2978853546 -2.45E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842866
+ Hartree energy: 42.4117281002
+ Exchange-correlation energy: -9.7142583175
+ Coulomb (electron-electron) energy: 2.5271711565
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.8 2.4842E-09 -31.2978853557 -1.09E-09
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428664897
+ Hartree energy: 42.41172810020814
+ Exchange-correlation energy: -9.71425831750554
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115653625
+
+ Total energy: -31.29788535572343
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593236479
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:30:36 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si 0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si -0.000000
+ 6 Si -0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00254175 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102300 0.09083496
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087347 0.20027771 0.20028206 0.20028641
+ Fermi Energy [eV] : 5.450070
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842863
+ Hartree energy: 42.4117280987
+ Exchange-correlation energy: -9.7142583175
+ Coulomb (electron-electron) energy: 2.5271711567
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549454
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 25
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 26
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 27
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 28
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 25
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 26
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 27
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 28
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0686269357
+ Hartree energy: 42.4116849932
+ Exchange-correlation energy: -9.7142574184
+ Coulomb (electron-electron) energy: 2.5271730621
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00702103 -31.2978849146 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685821637
+ Hartree energy: 42.4117012467
+ Exchange-correlation energy: -9.7142576857
+ Coulomb (electron-electron) energy: 2.5271721931
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00006517 -31.2979137003 -2.88E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685830243
+ Hartree energy: 42.4117219898
+ Exchange-correlation energy: -9.7142580922
+ Coulomb (electron-electron) energy: 2.5271712247
+ Maximum deviation from MO S-orthonormality 0.4219E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00008165 -31.2978925032 2.12E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685840707
+ Hartree energy: 42.4117266413
+ Exchange-correlation energy: -9.7142582486
+ Coulomb (electron-electron) energy: 2.5271711417
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00001666 -31.2978869617 5.54E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842471
+ Hartree energy: 42.4117278504
+ Exchange-correlation energy: -9.7142582971
+ Coulomb (electron-electron) energy: 2.5271711364
+ Maximum deviation from MO S-orthonormality 0.2033E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000338 -31.2978856246 1.34E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842862
+ Hartree energy: 42.4117280245
+ Exchange-correlation energy: -9.7142583112
+ Coulomb (electron-electron) energy: 2.5271711503
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000044 -31.2978854256 1.99E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842859
+ Hartree energy: 42.4117280984
+ Exchange-correlation energy: -9.7142583173
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.8 0.00000021 -31.2978853580 6.75E-08
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842858
+ Hartree energy: 42.4117280989
+ Exchange-correlation energy: -9.7142583173
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.8 2.8863E-09 -31.2978853577 2.75E-10
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428578036
+ Hartree energy: 42.41172809888675
+ Exchange-correlation energy: -9.71425831733839
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115643094
+
+ Total energy: -31.29788535774629
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593203546
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:31:10 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si -0.000000
+ 3 Si -0.000000
+ 4 Si -0.000000
+ 5 Si 0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 -0.00254175 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102301 0.09083495
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087348 0.20027770 0.20028206 0.20028642
+ Fermi Energy [eV] : 5.450071
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842858
+ Hartree energy: 42.4117280990
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711565
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557050
+
+ E(xz + 0.0010) E(xz - 0.0010) f(numerical)
+ -31.29788536 -31.29788536 0.00000000
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 29
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 30
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 31
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 32
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 29
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 30
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 31
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 32
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685795355
+ Hartree energy: 42.4117332784
+ Exchange-correlation energy: -9.7142582454
+ Coulomb (electron-electron) energy: 2.5271705155
+ Maximum deviation from MO S-orthonormality 0.7772E-15
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 1.8 0.00842534 -31.2978848566 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685847157
+ Hartree energy: 42.4117313028
+ Exchange-correlation energy: -9.7142582801
+ Coulomb (electron-electron) energy: 2.5271707740
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00007820 -31.2978816866 3.17E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685845377
+ Hartree energy: 42.4117288202
+ Exchange-correlation energy: -9.7142583236
+ Coulomb (electron-electron) energy: 2.5271711036
+ Maximum deviation from MO S-orthonormality 0.2331E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00009782 -31.2978843908 -2.70E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685843254
+ Hartree energy: 42.4117282725
+ Exchange-correlation energy: -9.7142583213
+ Coulomb (electron-electron) energy: 2.5271711489
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.7 0.00002001 -31.2978851484 -7.58E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842929
+ Hartree energy: 42.4117281288
+ Exchange-correlation energy: -9.7142583194
+ Coulomb (electron-electron) energy: 2.5271711580
+ Maximum deviation from MO S-orthonormality 0.2426E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000414 -31.2978853228 -1.74E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842858
+ Hartree energy: 42.4117281085
+ Exchange-correlation energy: -9.7142583180
+ Coulomb (electron-electron) energy: 2.5271711569
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000050 -31.2978853488 -2.60E-08
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842859
+ Hartree energy: 42.4117280992
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.2554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.8 0.00000025 -31.2978853573 -8.45E-09
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842860
+ Hartree energy: 42.4117280991
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711565
+ Maximum deviation from MO S-orthonormality 0.2887E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.8 2.4404E-09 -31.2978853574 -7.64E-11
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428600437
+ Hartree energy: 42.41172809908340
+ Exchange-correlation energy: -9.71425831737490
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115646938
+
+ Total energy: -31.29788535736213
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593212529
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:31:43 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si -0.000000
+ 3 Si -0.000000
+ 4 Si -0.000000
+ 5 Si -0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00254175 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102300 0.09083496
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087347 0.20027771 0.20028206 0.20028641
+ Fermi Energy [eV] : 5.450070
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842860
+ Hartree energy: 42.4117280990
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711566
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549436
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 33
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 34
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 35
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 36
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 33
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 34
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 35
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 36
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685841200
+ Hartree energy: 42.4117285389
+ Exchange-correlation energy: -9.7142581240
+ Coulomb (electron-electron) energy: 2.5271706704
+ Maximum deviation from MO S-orthonormality 0.1221E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00702110 -31.2978848901 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685845031
+ Hartree energy: 42.4117283509
+ Exchange-correlation energy: -9.7142581985
+ Coulomb (electron-electron) energy: 2.5271708592
+ Maximum deviation from MO S-orthonormality 0.2034E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00006517 -31.2978847696 1.21E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685844107
+ Hartree energy: 42.4117281435
+ Exchange-correlation energy: -9.7142582973
+ Coulomb (electron-electron) energy: 2.5271711081
+ Maximum deviation from MO S-orthonormality 0.1887E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00008151 -31.2978851682 -3.99E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685843028
+ Hartree energy: 42.4117281086
+ Exchange-correlation energy: -9.7142583133
+ Coulomb (electron-electron) energy: 2.5271711468
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00001667 -31.2978853270 -1.59E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842886
+ Hartree energy: 42.4117281002
+ Exchange-correlation energy: -9.7142583171
+ Coulomb (electron-electron) energy: 2.5271711558
+ Maximum deviation from MO S-orthonormality 0.2887E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000346 -31.2978853533 -2.63E-08
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842857
+ Hartree energy: 42.4117280996
+ Exchange-correlation energy: -9.7142583172
+ Coulomb (electron-electron) energy: 2.5271711561
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000041 -31.2978853571 -3.76E-09
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842859
+ Hartree energy: 42.4117280992
+ Exchange-correlation energy: -9.7142583173
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.8 0.00000020 -31.2978853574 -2.78E-10
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842860
+ Hartree energy: 42.4117280991
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.8 2.6975E-09 -31.2978853574 -2.47E-11
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428595833
+ Hartree energy: 42.41172809910015
+ Exchange-correlation energy: -9.71425831735995
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115642806
+
+ Total energy: -31.29788535737649
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593210237
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:32:16 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si -0.000000
+ 3 Si -0.000000
+ 4 Si -0.000000
+ 5 Si 0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ -0.00254175 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102301 0.09083495
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087348 0.20027770 0.20028206 0.20028642
+ Fermi Energy [eV] : 5.450071
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842859
+ Hartree energy: 42.4117280990
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711565
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557035
+
+ E(yx + 0.0010) E(yx - 0.0010) f(numerical)
+ -31.29788536 -31.29788536 0.00000000
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 37
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 38
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 39
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 40
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 37
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 38
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 39
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 40
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0678430549
+ Hartree energy: 42.4122282897
+ Exchange-correlation energy: -9.7140446108
+ Coulomb (electron-electron) energy: 2.5273192769
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 0.8 0.00851957 -31.2979126913 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679133537
+ Hartree energy: 42.4122025855
+ Exchange-correlation energy: -9.7140443433
+ Coulomb (electron-electron) energy: 2.5273210013
+ Maximum deviation from MO S-orthonormality 0.2776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.00007900 -31.2978678292 4.49E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679118261
+ Hartree energy: 42.4121698611
+ Exchange-correlation energy: -9.7140439130
+ Coulomb (electron-electron) energy: 2.5273230134
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.00009896 -31.2979016509 -3.38E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679099763
+ Hartree energy: 42.4121625470
+ Exchange-correlation energy: -9.7140437036
+ Coulomb (electron-electron) energy: 2.5273232247
+ Maximum deviation from MO S-orthonormality 0.1861E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 4 Broy./Diag. 0.40E+00 1.4 0.00002019 -31.2979106053 -8.95E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096716
+ Hartree energy: 42.4121606445
+ Exchange-correlation energy: -9.7140436358
+ Coulomb (electron-electron) energy: 2.5273232519
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 5 Broy./Diag. 0.40E+00 1.4 0.00000411 -31.2979127449 -2.14E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096043
+ Hartree energy: 42.4121603717
+ Exchange-correlation energy: -9.7140436141
+ Coulomb (electron-electron) energy: 2.5273232309
+ Maximum deviation from MO S-orthonormality 0.1576E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 6 Broy./Diag. 0.40E+00 1.4 0.00000053 -31.2979130631 -3.18E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096053
+ Hartree energy: 42.4121602549
+ Exchange-correlation energy: -9.7140436046
+ Coulomb (electron-electron) energy: 2.5273232217
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 7 Broy./Diag. 0.40E+00 1.4 0.00000025 -31.2979131695 -1.06E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096056
+ Hartree energy: 42.4121602541
+ Exchange-correlation energy: -9.7140436046
+ Coulomb (electron-electron) energy: 2.5273232218
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 8 Broy./Diag. 0.40E+00 1.5 2.7698E-09 -31.2979131700 -4.88E-10
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+ Overlap energy of the core charge distribution: 0.00000000005310
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06790960562200
+ Hartree energy: 42.41216025408506
+ Exchange-correlation energy: -9.71404360462541
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52732322182547
+
+ Total energy: -31.29791316999345
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31470571648748
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:32:28 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si -0.000000
+ 6 Si 0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total 0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08729118 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000001
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24281697 -0.09107454 -0.09107453 -0.09105289
+ -0.09105289 -0.09105288 -0.09105288 0.09082051
+ 0.09082051 0.09082051 0.09082051 0.09084796
+ 0.09084796 0.20023178 0.20025568 0.20025569
+ Fermi Energy [eV] : 5.449234
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096055
+ Hartree energy: 42.4121602536
+ Exchange-correlation energy: -9.7140436046
+ Coulomb (electron-electron) energy: 2.5273232220
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297913170676377
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 41
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5003E-02 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 42
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2316E-01 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 43
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 44
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6254 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 41
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 42
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 43
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 44
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000059
+ Total charge density g-space grids: 0.0000000059
+
+
+ Core Hamiltonian energy: 18.0695283166
+ Hartree energy: 42.4110230791
+ Exchange-correlation energy: -9.7144690721
+ Coulomb (electron-electron) energy: 2.5270349680
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.5686E+00 0.2335E+01
+ 1 Broy./Diag. 0.40E+00 0.8 0.00767732 -31.2978571015 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692440976
+ Hartree energy: 42.4111260756
+ Exchange-correlation energy: -9.7144700891
+ Coulomb (electron-electron) energy: 2.5270279116
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.00006522 -31.2980393410 -1.82E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692502384
+ Hartree energy: 42.4112580418
+ Exchange-correlation energy: -9.7144718067
+ Coulomb (electron-electron) energy: 2.5270197508
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.00008217 -31.2979029515 1.36E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692577144
+ Hartree energy: 42.4112872248
+ Exchange-correlation energy: -9.7144726564
+ Coulomb (electron-electron) energy: 2.5270189382
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 4 Broy./Diag. 0.40E+00 1.4 0.00001661 -31.2978671423 3.58E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692589212
+ Hartree energy: 42.4112944076
+ Exchange-correlation energy: -9.7144729200
+ Coulomb (electron-electron) energy: 2.5270188514
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 5 Broy./Diag. 0.40E+00 1.4 0.00000313 -31.2978590163 8.13E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591694
+ Hartree energy: 42.4112954392
+ Exchange-correlation energy: -9.7144730090
+ Coulomb (electron-electron) energy: 2.5270189451
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 6 Broy./Diag. 0.40E+00 1.4 0.00000053 -31.2978578255 1.19E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591600
+ Hartree energy: 42.4112958048
+ Exchange-correlation energy: -9.7144730411
+ Coulomb (electron-electron) energy: 2.5270189790
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 7 Broy./Diag. 0.40E+00 1.4 0.00000020 -31.2978575013 3.24E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591568
+ Hartree energy: 42.4112958094
+ Exchange-correlation energy: -9.7144730412
+ Coulomb (electron-electron) energy: 2.5270189787
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 8 Broy./Diag. 0.40E+00 1.4 2.1805E-09 -31.2978575000 1.37E-09
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+ Overlap energy of the core charge distribution: 0.00000000005329
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06925915683703
+ Hartree energy: 42.41129580942494
+ Exchange-correlation energy: -9.71447304116603
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52701897867325
+
+ Total energy: -31.29785749997897
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31580625261596
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:32:40 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si 0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total 0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08220769 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24279774 -0.09102282 -0.09102282 -0.09102281
+ -0.09102281 -0.09100116 -0.09100115 0.09086047
+ 0.09086047 0.09088793 0.09088793 0.09088794
+ 0.09088794 0.20030844 0.20030845 0.20033235
+ Fermi Energy [eV] : 5.451320
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591575
+ Hartree energy: 42.4112958133
+ Exchange-correlation energy: -9.7144730412
+ Coulomb (electron-electron) energy: 2.5270189783
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297857495588428
+
+ E(yy + 0.0010) E(yy - 0.0010) f(numerical)
+ -31.29791317 -31.29785750 -0.02783754
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 45
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 46
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 47
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 48
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 45
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 46
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 47
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 48
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000028 -0.0000000028
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0681549226
+ Hartree energy: 42.4121646064
+ Exchange-correlation energy: -9.7142651122
+ Coulomb (electron-electron) energy: 2.5271465611
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5690E+00 0.2340E+01
+ 1 Broy./Diag. 0.40E+00 1.8 0.01233767 -31.2978850083 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000028 -0.0000000028
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0686079866
+ Hartree energy: 42.4119997810
+ Exchange-correlation energy: -9.7142632958
+ Coulomb (electron-electron) energy: 2.5271574271
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00003042 -31.2975949534 2.90E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685983295
+ Hartree energy: 42.4117794877
+ Exchange-correlation energy: -9.7142602038
+ Coulomb (electron-electron) energy: 2.5271705454
+ Maximum deviation from MO S-orthonormality 0.1631E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00003998 -31.2978218118 -2.27E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685860600
+ Hartree energy: 42.4117375553
+ Exchange-correlation energy: -9.7142588373
+ Coulomb (electron-electron) energy: 2.5271714016
+ Maximum deviation from MO S-orthonormality 0.2432E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00000700 -31.2978746471 -5.28E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685844620
+ Hartree energy: 42.4117293864
+ Exchange-correlation energy: -9.7142584827
+ Coulomb (electron-electron) energy: 2.5271713847
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000091 -31.2978840594 -9.41E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842296
+ Hartree energy: 42.4117283476
+ Exchange-correlation energy: -9.7142583484
+ Coulomb (electron-electron) energy: 2.5271711979
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000040 -31.2978851962 -1.14E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842780
+ Hartree energy: 42.4117281193
+ Exchange-correlation energy: -9.7142583184
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.1941E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.8 0.00000009 -31.2978853463 -1.50E-07
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858427795745
+ Hartree energy: 42.41172811925696
+ Exchange-correlation energy: -9.71425831844629
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115637259
+
+ Total energy: -31.29788534630689
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593376363
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:33:10 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si -0.000000
+ 6 Si 0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= -0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00254175 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102300 0.09083496
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087347 0.20027771 0.20028206 0.20028641
+ Fermi Energy [eV] : 5.450070
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842880
+ Hartree energy: 42.4117280974
+ Exchange-correlation energy: -9.7142583178
+ Coulomb (electron-electron) energy: 2.5271711576
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549465
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 49
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 50
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 51
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 52
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 49
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 50
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 51
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 52
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0689413616
+ Hartree energy: 42.4113653372
+ Exchange-correlation energy: -9.7142522764
+ Coulomb (electron-electron) energy: 2.5271906925
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.5686E+00 0.2333E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.01029080 -31.2978850027 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685649554
+ Hartree energy: 42.4115022876
+ Exchange-correlation energy: -9.7142539435
+ Coulomb (electron-electron) energy: 2.5271820288
+ Maximum deviation from MO S-orthonormality 0.2743E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00004873 -31.2981261256 -2.41E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685728254
+ Hartree energy: 42.4116797897
+ Exchange-correlation energy: -9.7142566345
+ Coulomb (electron-electron) energy: 2.5271719173
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00006209 -31.2979434444 1.83E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685825260
+ Hartree energy: 42.4117179394
+ Exchange-correlation energy: -9.7142578258
+ Coulomb (electron-electron) energy: 2.5271710320
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.7 0.00001220 -31.2978967855 4.67E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685840346
+ Hartree energy: 42.4117265376
+ Exchange-correlation energy: -9.7142581652
+ Coulomb (electron-electron) energy: 2.5271709797
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.7 0.00000203 -31.2978870181 9.77E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685843118
+ Hartree energy: 42.4117277425
+ Exchange-correlation energy: -9.7142582825
+ Coulomb (electron-electron) energy: 2.5271711164
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.7 0.00000049 -31.2978856533 1.36E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842903
+ Hartree energy: 42.4117280855
+ Exchange-correlation energy: -9.7142583166
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.3331E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.7 0.00000015 -31.2978853659 2.87E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842844
+ Hartree energy: 42.4117280931
+ Exchange-correlation energy: -9.7142583169
+ Coulomb (electron-electron) energy: 2.5271711562
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.8 1.8482E-09 -31.2978853645 1.37E-09
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428437271
+ Hartree energy: 42.41172809307820
+ Exchange-correlation energy: -9.71425831690215
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115622678
+
+ Total energy: -31.29788536452624
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593153154
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:33:43 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si -0.000000
+ 6 Si -0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 -0.00254175 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102301 0.09083495
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087348 0.20027770 0.20028206 0.20028642
+ Fermi Energy [eV] : 5.450071
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842852
+ Hartree energy: 42.4117280996
+ Exchange-correlation energy: -9.7142583173
+ Coulomb (electron-electron) energy: 2.5271711562
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557053
+
+ E(yz + 0.0010) E(yz - 0.0010) f(numerical)
+ -31.29788536 -31.29788536 0.00000000
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 53
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 54
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 55
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 56
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 53
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 54
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 55
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 56
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000028 -0.0000000028
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0684180860
+ Hartree energy: 42.4118974842
+ Exchange-correlation energy: -9.7142610438
+ Coulomb (electron-electron) energy: 2.5271618159
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5689E+00 0.2338E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00842584 -31.2978848987 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685934061
+ Hartree energy: 42.4118335218
+ Exchange-correlation energy: -9.7142602976
+ Coulomb (electron-electron) energy: 2.5271659371
+ Maximum deviation from MO S-orthonormality 0.3775E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00007821 -31.2977727948 1.12E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685896913
+ Hartree energy: 42.4117519124
+ Exchange-correlation energy: -9.7142591102
+ Coulomb (electron-electron) energy: 2.5271707033
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00009813 -31.2978569316 -8.41E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685851841
+ Hartree energy: 42.4117337043
+ Exchange-correlation energy: -9.7142585665
+ Coulomb (electron-electron) energy: 2.5271711791
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00001998 -31.2978791032 -2.22E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685844431
+ Hartree energy: 42.4117290432
+ Exchange-correlation energy: -9.7142583946
+ Coulomb (electron-electron) energy: 2.5271712330
+ Maximum deviation from MO S-orthonormality 0.1804E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000398 -31.2978843335 -5.23E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842825
+ Hartree energy: 42.4117283727
+ Exchange-correlation energy: -9.7142583399
+ Coulomb (electron-electron) energy: 2.5271711788
+ Maximum deviation from MO S-orthonormality 0.3331E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000056 -31.2978851099 -7.76E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842855
+ Hartree energy: 42.4117281025
+ Exchange-correlation energy: -9.7142583176
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.8 0.00000025 -31.2978853546 -2.45E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842867
+ Hartree energy: 42.4117281002
+ Exchange-correlation energy: -9.7142583175
+ Coulomb (electron-electron) energy: 2.5271711565
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.8 2.4855E-09 -31.2978853557 -1.09E-09
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428665182
+ Hartree energy: 42.41172810020532
+ Exchange-correlation energy: -9.71425831750335
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115653180
+
+ Total energy: -31.29788535572121
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593236587
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:34:16 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si -0.000000
+ 6 Si -0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00254175 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102300 0.09083496
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087347 0.20027771 0.20028206 0.20028641
+ Fermi Energy [eV] : 5.450070
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842863
+ Hartree energy: 42.4117280987
+ Exchange-correlation energy: -9.7142583175
+ Coulomb (electron-electron) energy: 2.5271711567
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549450
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 57
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 58
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 59
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 60
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 57
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 58
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 59
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 60
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0686269405
+ Hartree energy: 42.4116849893
+ Exchange-correlation energy: -9.7142574194
+ Coulomb (electron-electron) energy: 2.5271730648
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00702102 -31.2978849147 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685821625
+ Hartree energy: 42.4117012444
+ Exchange-correlation energy: -9.7142576863
+ Coulomb (electron-electron) energy: 2.5271721947
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.8 0.00006517 -31.2979137045 -2.88E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685830236
+ Hartree energy: 42.4117219893
+ Exchange-correlation energy: -9.7142580923
+ Coulomb (electron-electron) energy: 2.5271712249
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00008165 -31.2978925046 2.12E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685840706
+ Hartree energy: 42.4117266411
+ Exchange-correlation energy: -9.7142582486
+ Coulomb (electron-electron) energy: 2.5271711418
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00001666 -31.2978869620 5.54E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842471
+ Hartree energy: 42.4117278504
+ Exchange-correlation energy: -9.7142582971
+ Coulomb (electron-electron) energy: 2.5271711364
+ Maximum deviation from MO S-orthonormality 0.2331E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000338 -31.2978856247 1.34E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842862
+ Hartree energy: 42.4117280244
+ Exchange-correlation energy: -9.7142583112
+ Coulomb (electron-electron) energy: 2.5271711503
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000044 -31.2978854256 1.99E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842859
+ Hartree energy: 42.4117280984
+ Exchange-correlation energy: -9.7142583173
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.7 0.00000021 -31.2978853580 6.76E-08
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842858
+ Hartree energy: 42.4117280989
+ Exchange-correlation energy: -9.7142583173
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.2449E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.7 2.8968E-09 -31.2978853577 2.76E-10
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428578018
+ Hartree energy: 42.41172809888455
+ Exchange-correlation energy: -9.71425831733843
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115643126
+
+ Total energy: -31.29788535774870
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593203536
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:34:49 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si -0.000000
+ 3 Si -0.000000
+ 4 Si -0.000000
+ 5 Si -0.000000
+ 6 Si 0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ -0.00254175 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102301 0.09083495
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087348 0.20027770 0.20028206 0.20028642
+ Fermi Energy [eV] : 5.450071
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842858
+ Hartree energy: 42.4117280990
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711565
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557032
+
+ E(zx + 0.0010) E(zx - 0.0010) f(numerical)
+ -31.29788536 -31.29788536 0.00000000
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 61
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 62
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 63
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 64
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 61
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 62
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 63
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 64
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685795351
+ Hartree energy: 42.4117332787
+ Exchange-correlation energy: -9.7142582453
+ Coulomb (electron-electron) energy: 2.5271705153
+ Maximum deviation from MO S-orthonormality 0.6661E-15
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00842535 -31.2978848566 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685847157
+ Hartree energy: 42.4117313030
+ Exchange-correlation energy: -9.7142582800
+ Coulomb (electron-electron) energy: 2.5271707739
+ Maximum deviation from MO S-orthonormality 0.2887E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.9 0.00007820 -31.2978816863 3.17E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685845378
+ Hartree energy: 42.4117288202
+ Exchange-correlation energy: -9.7142583236
+ Coulomb (electron-electron) energy: 2.5271711036
+ Maximum deviation from MO S-orthonormality 0.1665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.8 0.00009782 -31.2978843907 -2.70E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685843254
+ Hartree energy: 42.4117282726
+ Exchange-correlation energy: -9.7142583213
+ Coulomb (electron-electron) energy: 2.5271711489
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.9 0.00002001 -31.2978851484 -7.58E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842929
+ Hartree energy: 42.4117281288
+ Exchange-correlation energy: -9.7142583194
+ Coulomb (electron-electron) energy: 2.5271711580
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.8 0.00000414 -31.2978853228 -1.74E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842858
+ Hartree energy: 42.4117281085
+ Exchange-correlation energy: -9.7142583180
+ Coulomb (electron-electron) energy: 2.5271711569
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.9 0.00000050 -31.2978853488 -2.60E-08
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842859
+ Hartree energy: 42.4117280992
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 3.8 0.00000025 -31.2978853573 -8.45E-09
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842860
+ Hartree energy: 42.4117280991
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711565
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.8 2.4429E-09 -31.2978853574 -7.64E-11
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428600433
+ Hartree energy: 42.41172809908346
+ Exchange-correlation energy: -9.71425831737488
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115646934
+
+ Total energy: -31.29788535736209
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593212526
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:35:22 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si -0.000000
+ 3 Si -0.000000
+ 4 Si -0.000000
+ 5 Si -0.000000
+ 6 Si 0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00254175 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102300 0.09083496
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087347 0.20027771 0.20028206 0.20028641
+ Fermi Energy [eV] : 5.450070
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842860
+ Hartree energy: 42.4117280990
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711566
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549461
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 65
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 66
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 67
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 68
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 65
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 66
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 67
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 68
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685841201
+ Hartree energy: 42.4117285388
+ Exchange-correlation energy: -9.7142581240
+ Coulomb (electron-electron) energy: 2.5271706705
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 1.7 0.00702109 -31.2978848901 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685845031
+ Hartree energy: 42.4117283508
+ Exchange-correlation energy: -9.7142581985
+ Coulomb (electron-electron) energy: 2.5271708592
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 3.7 0.00006517 -31.2978847697 1.20E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685844106
+ Hartree energy: 42.4117281434
+ Exchange-correlation energy: -9.7142582973
+ Coulomb (electron-electron) energy: 2.5271711081
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 3.7 0.00008151 -31.2978851683 -3.99E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685843028
+ Hartree energy: 42.4117281086
+ Exchange-correlation energy: -9.7142583133
+ Coulomb (electron-electron) energy: 2.5271711468
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 3.8 0.00001667 -31.2978853270 -1.59E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842886
+ Hartree energy: 42.4117281002
+ Exchange-correlation energy: -9.7142583171
+ Coulomb (electron-electron) energy: 2.5271711558
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 3.7 0.00000346 -31.2978853533 -2.63E-08
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842857
+ Hartree energy: 42.4117280996
+ Exchange-correlation energy: -9.7142583172
+ Coulomb (electron-electron) energy: 2.5271711561
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 3.8 0.00000041 -31.2978853571 -3.76E-09
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842859
+ Hartree energy: 42.4117280992
+ Exchange-correlation energy: -9.7142583173
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.2665E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 4.0 0.00000020 -31.2978853574 -2.78E-10
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842860
+ Hartree energy: 42.4117280991
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711564
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 8 Broy./Diag. 0.40E+00 3.9 2.6636E-09 -31.2978853574 -2.46E-11
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428595842
+ Hartree energy: 42.41172809910005
+ Exchange-correlation energy: -9.71425831735997
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717115642811
+
+ Total energy: -31.29788535737650
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 0.000000
+ 2 Si 1 4.000000 -0.000000
+ 3 Si 1 4.000000 -0.000000
+ 4 Si 1 4.000000 -0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525593210243
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:35:55 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si -0.000000
+ 5 Si -0.000000
+ 6 Si 0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
+ Total -0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 -0.00254175 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09105270 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09102301 0.09083495
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09087348 0.20027770 0.20028206 0.20028642
+ Fermi Energy [eV] : 5.450071
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -32.0000000029 -0.0000000029
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000089
+ Total charge density g-space grids: -0.0000000089
+
+
+ Core Hamiltonian energy: 18.0685842859
+ Hartree energy: 42.4117280990
+ Exchange-correlation energy: -9.7142583174
+ Coulomb (electron-electron) energy: 2.5271711565
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557035
+
+ E(zy + 0.0010) E(zy - 0.0010) f(numerical)
+ -31.29788536 -31.29788536 0.00000000
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 69
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 70
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 71
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 72
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.9504
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 69
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 70
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 71
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 72
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0678430548
+ Hartree energy: 42.4122282898
+ Exchange-correlation energy: -9.7140446108
+ Coulomb (electron-electron) energy: 2.5273192768
+ Maximum deviation from MO S-orthonormality 0.8882E-15
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 1 Broy./Diag. 0.40E+00 0.9 0.00851957 -31.2979126913 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679133537
+ Hartree energy: 42.4122025856
+ Exchange-correlation energy: -9.7140443433
+ Coulomb (electron-electron) energy: 2.5273210013
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.00007900 -31.2978678291 4.49E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679118261
+ Hartree energy: 42.4121698607
+ Exchange-correlation energy: -9.7140439130
+ Coulomb (electron-electron) energy: 2.5273230134
+ Maximum deviation from MO S-orthonormality 0.3109E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.00009896 -31.2979016512 -3.38E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679099763
+ Hartree energy: 42.4121625469
+ Exchange-correlation energy: -9.7140437036
+ Coulomb (electron-electron) energy: 2.5273232247
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 4 Broy./Diag. 0.40E+00 1.4 0.00002019 -31.2979106055 -8.95E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096715
+ Hartree energy: 42.4121606444
+ Exchange-correlation energy: -9.7140436358
+ Coulomb (electron-electron) energy: 2.5273232519
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 5 Broy./Diag. 0.40E+00 1.4 0.00000411 -31.2979127449 -2.14E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096043
+ Hartree energy: 42.4121603717
+ Exchange-correlation energy: -9.7140436141
+ Coulomb (electron-electron) energy: 2.5273232309
+ Maximum deviation from MO S-orthonormality 0.1776E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 6 Broy./Diag. 0.40E+00 1.4 0.00000053 -31.2979130631 -3.18E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096053
+ Hartree energy: 42.4121602549
+ Exchange-correlation energy: -9.7140436046
+ Coulomb (electron-electron) energy: 2.5273232217
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 7 Broy./Diag. 0.40E+00 1.4 0.00000025 -31.2979131695 -1.06E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096056
+ Hartree energy: 42.4121602541
+ Exchange-correlation energy: -9.7140436046
+ Coulomb (electron-electron) energy: 2.5273232218
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
+ 8 Broy./Diag. 0.40E+00 1.4 2.7558E-09 -31.2979131700 -4.88E-10
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+ Overlap energy of the core charge distribution: 0.00000000005310
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06790960562200
+ Hartree energy: 42.41216025408416
+ Exchange-correlation energy: -9.71404360462534
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52732322182539
+
+ Total energy: -31.29791316999428
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31470571648747
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:36:08 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si 0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total 0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08729118 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000001
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24281697 -0.09107454 -0.09107453 -0.09105289
+ -0.09105289 -0.09105288 -0.09105288 0.09082051
+ 0.09082051 0.09082051 0.09082051 0.09084796
+ 0.09084796 0.20023178 0.20025568 0.20025569
+ Fermi Energy [eV] : 5.449234
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999882 0.0000000118
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000058
+ Total charge density g-space grids: 0.0000000058
+
+
+ Core Hamiltonian energy: 18.0679096055
+ Hartree energy: 42.4121602536
+ Exchange-correlation energy: -9.7140436046
+ Coulomb (electron-electron) energy: 2.5273232220
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297913170676384
+
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 73
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5003E-02 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 74
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2316E-01 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 75
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 76
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6254 Volume (a.u.^3) 1080.7397
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 73
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 74
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 75
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 76
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000059
+ Total charge density g-space grids: 0.0000000059
+
+
+ Core Hamiltonian energy: 18.0695283166
+ Hartree energy: 42.4110230791
+ Exchange-correlation energy: -9.7144690721
+ Coulomb (electron-electron) energy: 2.5270349680
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5686E+00 0.2335E+01
+ 1 Broy./Diag. 0.40E+00 0.8 0.00767726 -31.2978571015 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692440976
+ Hartree energy: 42.4111260756
+ Exchange-correlation energy: -9.7144700891
+ Coulomb (electron-electron) energy: 2.5270279116
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.00006522 -31.2980393410 -1.82E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692502384
+ Hartree energy: 42.4112580417
+ Exchange-correlation energy: -9.7144718067
+ Coulomb (electron-electron) energy: 2.5270197508
+ Maximum deviation from MO S-orthonormality 0.1332E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.00008217 -31.2979029516 1.36E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692577144
+ Hartree energy: 42.4112872247
+ Exchange-correlation energy: -9.7144726564
+ Coulomb (electron-electron) energy: 2.5270189382
+ Maximum deviation from MO S-orthonormality 0.1804E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 4 Broy./Diag. 0.40E+00 1.4 0.00001661 -31.2978671423 3.58E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692589212
+ Hartree energy: 42.4112944075
+ Exchange-correlation energy: -9.7144729200
+ Coulomb (electron-electron) energy: 2.5270188514
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 5 Broy./Diag. 0.40E+00 1.4 0.00000313 -31.2978590163 8.13E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591694
+ Hartree energy: 42.4112954392
+ Exchange-correlation energy: -9.7144730090
+ Coulomb (electron-electron) energy: 2.5270189451
+ Maximum deviation from MO S-orthonormality 0.2442E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 6 Broy./Diag. 0.40E+00 1.4 0.00000053 -31.2978578255 1.19E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591600
+ Hartree energy: 42.4112958048
+ Exchange-correlation energy: -9.7144730411
+ Coulomb (electron-electron) energy: 2.5270189790
+ Maximum deviation from MO S-orthonormality 0.1839E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 7 Broy./Diag. 0.40E+00 1.4 0.00000020 -31.2978575013 3.24E-07
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591568
+ Hartree energy: 42.4112958094
+ Exchange-correlation energy: -9.7144730412
+ Coulomb (electron-electron) energy: 2.5270189787
+ Maximum deviation from MO S-orthonormality 0.1998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
+ 8 Broy./Diag. 0.40E+00 1.4 2.1742E-09 -31.2978575000 1.37E-09
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+ Overlap energy of the core charge distribution: 0.00000000005329
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06925915683703
+ Hartree energy: 42.41129580942435
+ Exchange-correlation energy: -9.71447304116598
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52701897867321
+
+ Total energy: -31.29785749997950
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31580625261593
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:36:20 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si -0.000000
+ 3 Si -0.000000
+ 4 Si -0.000000
+ 5 Si 0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total 0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08220769 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000000
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24279774 -0.09102282 -0.09102282 -0.09102281
+ -0.09102281 -0.09100116 -0.09100115 0.09086047
+ 0.09086047 0.09088793 0.09088793 0.09088794
+ 0.09088794 0.20030844 0.20030845 0.20033235
+ Fermi Energy [eV] : 5.451320
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999880 0.0000000120
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000060
+ Total charge density g-space grids: 0.0000000060
+
+
+ Core Hamiltonian energy: 18.0692591575
+ Hartree energy: 42.4112958133
+ Exchange-correlation energy: -9.7144730412
+ Coulomb (electron-electron) energy: 2.5270189783
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297857495588431
+
+ E(zz + 0.0010) E(zz - 0.0010) f(numerical)
+ -31.29791317 -31.29785750 -0.02783754
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ PW_GRID| Information for grid number 77
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 78
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 79
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 80
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 77
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 78
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 79
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 80
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Initializing the DDAPC Environment
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+ ASPC order: 3
+
+ B(1) = 3.000000
+ B(2) = -3.428571
+ B(3) = 1.928571
+ B(4) = -0.571429
+ B(5) = 0.071429
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0681548793
+ Hartree energy: 42.4121646204
+ Exchange-correlation energy: -9.7142651080
+ Coulomb (electron-electron) energy: 2.5271465370
+ Maximum deviation from MO S-orthonormality 0.1110E-14
+ Minimum/Maximum MO magnitude 0.5690E+00 0.2340E+01
+ 1 Broy./Diag. 0.40E+00 0.8 0.01233847 -31.2978850334 -3.13E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0686079917
+ Hartree energy: 42.4119997823
+ Exchange-correlation energy: -9.7142632926
+ Coulomb (electron-electron) energy: 2.5271574041
+ Maximum deviation from MO S-orthonormality 0.3331E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 2 Broy./Diag. 0.40E+00 1.4 0.00003042 -31.2975949437 2.90E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0685983339
+ Hartree energy: 42.4117781693
+ Exchange-correlation energy: -9.7142601836
+ Coulomb (electron-electron) energy: 2.5271706018
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 3 Broy./Diag. 0.40E+00 1.4 0.00004021 -31.2978231055 -2.28E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0685859907
+ Hartree energy: 42.4117371585
+ Exchange-correlation energy: -9.7142588277
+ Coulomb (electron-electron) energy: 2.5271713984
+ Maximum deviation from MO S-orthonormality 0.2998E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 4 Broy./Diag. 0.40E+00 1.4 0.00000685 -31.2978751036 -5.20E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0685844462
+ Hartree energy: 42.4117292942
+ Exchange-correlation energy: -9.7142584790
+ Coulomb (electron-electron) energy: 2.5271713668
+ Maximum deviation from MO S-orthonormality 0.1443E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 5 Broy./Diag. 0.40E+00 1.4 0.00000086 -31.2978841636 -9.06E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0685842293
+ Hartree energy: 42.4117283111
+ Exchange-correlation energy: -9.7142583458
+ Coulomb (electron-electron) energy: 2.5271711775
+ Maximum deviation from MO S-orthonormality 0.1554E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 6 Broy./Diag. 0.40E+00 1.4 0.00000041 -31.2978852305 -1.07E-06
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0685842803
+ Hartree energy: 42.4117281001
+ Exchange-correlation energy: -9.7142583169
+ Coulomb (electron-electron) energy: 2.5271711366
+ Maximum deviation from MO S-orthonormality 0.2220E-14
+ Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
+ 7 Broy./Diag. 0.40E+00 1.4 0.00000009 -31.2978853615 -1.31E-07
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858428031992
+ Hartree energy: 42.41172810014152
+ Exchange-correlation energy: -9.71425831690866
+ Coulomb Electron-Electron Interaction Energy
+ - Already included in the total Hartree term 2.52717113659637
+
+ Total energy: -31.29788536152222
+
+ The electron density is written in cube file format to the file:
+
+ Si_bulk8-ELECTRON_DENSITY-1_0.cube
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+ Electronic kinetic energy: 13.31525592094865
+
+
+ LOWDIN POPULATION ANALYSIS
+
+ *** 15:36:31 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** Overlap matrix exhibits linear dependencies. At least some ***
+ *** eigenvalues have been quenched. ***
+
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 -0.000000
+ 6 Si 1 4.000000 0.000000
+ 7 Si 1 4.000000 -0.000000
+ 8 Si 1 4.000000 -0.000000
+ # Total charge 32.000000 0.000000
+
+ DDAP FULL DENSITY charges:
+ Atom | Charge
+
+ 1 Si -0.000000
+ 2 Si 0.000000
+ 3 Si 0.000000
+ 4 Si 0.000000
+ 5 Si 0.000000
+ 6 Si 0.000000
+ 7 Si 0.000000
+ 8 Si 0.000000
+ Total 0.000000
+
+
+ ELECTRIC/MAGNETIC MOMENTS
+ Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
+ Charges
+ Electronic= 32.00000000 Core= -32.00000000 Total= -0.00000000
+ Dipole vectors are based on the periodic (Berry phase) operator.
+ They are defined modulo integer multiples of the cell matrix [Debye].
+ [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
+ [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
+ [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
+ Dipole moment [Debye]
+ X= -0.00000003 Y= -0.00000003 Z= -0.00000002 Total= 0.00000004
+
+ Eigenvalues of the occupied subspace spin 1
+ ---------------------------------------------
+ -0.24280735 -0.09103786 -0.09103786 -0.09103786
+ -0.09103785 -0.09103785 -0.09103785 0.09085421
+ 0.09085421 0.09085421 0.09085422 0.09085422
+ 0.09085422 0.20028206 0.20028206 0.20028207
+ Fermi Energy [eV] : 5.449952
+
+ Lowest eigenvalues of the unoccupied subspace spin 1
+ ---------------------------------------------
+
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ Core Hamiltonian energy: 18.0685842906
+ Hartree energy: 42.4117280779
+ Exchange-correlation energy: -9.7142583163
+ Coulomb (electron-electron) energy: 2.5271711378
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885372811063
+
+
+ **************************** NUMERICAL STRESS END *****************************
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885372811063
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Si 0.00000000 0.00000000 0.00000000
+ 2 1 Si 0.00000000 0.00000001 0.00000001
+ 3 1 Si 0.00000001 0.00000001 0.00000000
+ 4 1 Si 0.00000001 0.00000000 0.00000001
+ 5 1 Si -0.00000001 -0.00000001 -0.00000001
+ 6 1 Si -0.00000001 -0.00000001 -0.00000001
+ 7 1 Si -0.00000001 -0.00000001 -0.00000001
+ 8 1 Si -0.00000001 -0.00000001 -0.00000001
+ SUM OF ATOMIC FORCES -0.00000000 -0.00000000 -0.00000000 0.00000000
+
+ NUMERICAL STRESS TENSOR [GPa]
+
+ X Y Z
+ X 7.77641684 -0.00000106 -0.00000106
+ Y -0.00000106 7.77641703 -0.00000106
+ Z -0.00000106 -0.00000106 7.77641703
+
+ 1/3 Trace(stress tensor): 7.77641697E+00
+
+ Det(stress tensor) : 4.70260626E+02
+
+
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
+
+ 7.77641485 7.77641797 7.77641809
+
+ 0.60042815 -0.79967815 0.00094549
+ 0.56554741 0.42379757 -0.70749682
+ 0.56536905 0.42533573 0.70671590
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 552 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 33044 0 0.0
+ flops 13 x 8 x 13 3461120 0 0.0
+ flops 13 x 13 x 16 33681024 0 0.0
+ flops 13 x 32 x 13 41533440 0 0.0
+ flops 13 x 16 x 13 117331968 0 0.0
+ flops total 196007552 0 0.0
+ marketing flops 222203904
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4524 cutoff [a.u.] 50.00
+ count for grid 3: 7820 cutoff [a.u.] 16.67
+ count for grid 4: 3064 cutoff [a.u.] 5.56
+ total gridlevel count : 15768
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 81 0.000
+ MP_Bcast 158 0.001 4. 0.64
+ MP_Allreduce 3181 0.004 53. 44.09
+ MP_Sync 126084 0.008
+ MP_Alltoall 8659 0.008 11498. 11862.63
+ MP_Wait 12768 0.004
+ MP_ISend 4256 0.017 39939. 9800.83
+ MP_IRecv 4256 0.009 39939. 18018.53
+ MP_Memory 11332 0.007
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - 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 0.005 0.005 484.119 484.119
+ qs_energies_scf 20 2.0 0.001 0.001 481.102 481.102
+ scf_env_do_scf 20 3.0 0.001 0.001 437.601 437.601
+ scf_env_do_scf_inner_loop 153 4.1 0.014 0.014 437.599 437.599
+ qs_rho_update_rho 173 5.2 0.001 0.001 250.692 250.692
+ calculate_rho_elec 173 6.2 246.940 246.940 250.691 250.691
+ rebuild_ks_matrix 173 5.8 0.000 0.000 212.322 212.322
+ qs_ks_build_kohn_sham_matrix 173 6.8 0.032 0.032 212.321 212.321
+ qs_ks_update_qs_env 172 4.8 0.002 0.002 211.245 211.245
+ sum_up_and_integrate 154 8.1 0.050 0.050 206.966 206.966
+ integrate_v_rspace 154 9.1 205.181 205.181 206.916 206.916
+ init_scf_run 20 3.0 0.002 0.002 29.407 29.407
+ scf_env_initial_rho_setup 20 4.0 0.000 0.000 29.391 29.391
+ wfi_extrapolate 20 5.0 0.002 0.002 28.197 28.197
+ qs_forces 1 2.0 0.000 0.000 17.093 17.093
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-05-09 15:36:31.456
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 11416
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/energy_force
diff --git a/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag-BFGS.Hessian b/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag-BFGS.Hessian
new file mode 100644
index 0000000000000000000000000000000000000000..07e277364061b93b75fe4a9da25491e0b5fdedc8
Binary files /dev/null and b/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag-BFGS.Hessian differ
diff --git a/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag-pos-1.xyz b/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag-pos-1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d73e45ee756e2fd8f3a3160cc3332de9515955e9
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag-pos-1.xyz
@@ -0,0 +1,10 @@
+ 3
+ i = 1, E = -17.1638827717
+ O 0.0000004141 0.0000001855 -0.1099295744
+ H 0.0000000178 -0.7406066558 0.4944715801
+ H 0.0000000190 0.7406068464 0.4944717369
+ 3
+ i = 2, E = -17.1638839665
+ O 0.0000000169 0.0000001909 -0.1091323465
+ H 0.0000000562 -0.7415786058 0.4930021571
+ H 0.0000000591 0.7415788439 0.4930023132
diff --git a/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag.inp b/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag.inp
new file mode 100644
index 0000000000000000000000000000000000000000..206a2bcc88d1f5ae831bf95e239119fa53fdd484
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag.inp
@@ -0,0 +1,85 @@
+&GLOBAL
+ PROJECT H2O-rks-diag
+ PRINT_LEVEL low
+ RUN_TYPE GEO_OPT
+&END GLOBAL
+
+&MOTION
+ &GEO_OPT
+ OPTIMIZER BFGS
+ MAX_ITER 2
+ &END GEO_OPT
+&END MOTION
+
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ BASIS_SET_FILE_NAME ../../data/GTH_BASIS_SETS
+ POTENTIAL_FILE_NAME ../../data/GTH_POTENTIALS
+ PLUS_U_METHOD mulliken_charges
+ &MGRID
+ CUTOFF 200
+ &END MGRID
+ &PRINT
+ &DFT_CONTROL_PARAMETERS
+ &END DFT_CONTROL_PARAMETERS
+ &END PRINT
+ &QS
+ EPS_DEFAULT 1.0E-8
+ MAP_CONSISTENT
+ &END QS
+ &SCF
+ EPS_SCF 1.0E-5
+ MAX_SCF 30
+ &OT OFF
+ MINIMIZER cg
+ &END OT
+ &OUTER_SCF OFF
+ EPS_SCF 1.0E-5
+ MAX_SCF 10
+ &END OUTER_SCF
+ &PRINT
+ &RESTART
+ &EACH
+ MD 1
+ QS_SCF 30
+ &END
+ ADD_LAST NUMERIC
+ FILENAME =RESTART-rks-diag
+ BACKUP_COPIES 0
+ &END RESTART
+ &END PRINT
+ SCF_GUESS atomic
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL PBE
+ &END XC_FUNCTIONAL
+ &END XC
+ &END DFT
+ &SUBSYS
+ &CELL
+ ABC 4.0 4.0 4.0
+ &END CELL
+ &COORD
+ O 0.000 0.000 -0.111
+ H 0.000 -0.744 0.495
+ H 0.000 0.744 0.495
+ &END COORD
+ &KIND H
+ BASIS_SET DZVP-GTH
+ POTENTIAL GTH-PBE-q1
+ &END KIND
+ &KIND O
+ BASIS_SET DZVP-GTH
+ POTENTIAL GTH-PBE-q6
+ &DFT_PLUS_U
+ L 1
+ U_MINUS_J [eV] 2.0
+ &END DFT_PLUS_U
+ &END KIND
+ &PRINT
+ &KINDS
+ &END KINDS
+ &END PRINT
+ &END SUBSYS
+&END FORCE_EVAL
diff --git a/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/RESTART-rks-diag b/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/RESTART-rks-diag
new file mode 100644
index 0000000000000000000000000000000000000000..c02c13d0ec277b5d75c683efbddf82002ac72310
Binary files /dev/null and b/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/RESTART-rks-diag differ
diff --git a/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/unittest.out b/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/unittest.out
new file mode 100644
index 0000000000000000000000000000000000000000..2a42124c0b1aab4d969033dcb04e129d60e36d79
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/unittest.out
@@ -0,0 +1,734 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2016-06-14 11:38:05.162
+ ***** ** *** *** ** PROGRAM STARTED ON lenovo700
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 6340
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/electronic_structure_method
+ /dft_plus_u
+
+ 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-rks-diag.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../../data/GTH_BASIS_SETS
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../../data/GTH_POTENTIALS
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name H2O-rks-diag
+ 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 LOW
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 7962020 7962020 7962020 7962020
+ MEMORY| MemFree 4210192 4210192 4210192 4210192
+ MEMORY| Buffers 86236 86236 86236 86236
+ MEMORY| Cached 1567544 1567544 1567544 1567544
+ MEMORY| Slab 133124 133124 133124 133124
+ MEMORY| SReclaimable 85060 85060 85060 85060
+ MEMORY| MemLikelyFree 5949032 5949032 5949032 5949032
+
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+ 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
+
+ DFT+U| Method MULLIKEN_CHARGES
+ DFT+U| Check atomic kind information for details
+ FUNCTIONAL| ROUTINE=NEW
+ FUNCTIONAL| PBE:
+ FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
+ FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
+
+ 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.]: 20.0
+ QS| Consistent realspace mapping and integration
+ QS| Interaction thresholds: eps_pgf_orb: 1.0E-04
+ QS| eps_filter_matrix: 0.0E+00
+ QS| eps_core_charge: 1.0E-10
+ QS| eps_rho_gspace: 1.0E-08
+ QS| eps_rho_rspace: 1.0E-08
+ QS| eps_gvg_rspace: 1.0E-04
+ QS| eps_ppl: 1.0E-02
+ QS| eps_ppnl: 1.0E-06
+
+
+ ATOMIC KIND INFORMATION
+
+ 1. Atomic kind: O Number of atoms: 1
+
+ Orbital Basis Set DZVP-GTH
+
+ 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 8.304386 0.526521
+ 2.457948 -0.055011
+ 0.759737 -0.404341
+ 0.213639 -0.086026
+
+ 1 2 3s 8.304386 0.000000
+ 2.457948 0.000000
+ 0.759737 0.000000
+ 0.213639 0.223960
+
+ 1 3 3px 8.304386 -2.000755
+ 2.457948 -1.321076
+ 0.759737 -0.480332
+ 0.213639 -0.078647
+ 1 3 3py 8.304386 -2.000755
+ 2.457948 -1.321076
+ 0.759737 -0.480332
+ 0.213639 -0.078647
+ 1 3 3pz 8.304386 -2.000755
+ 2.457948 -1.321076
+ 0.759737 -0.480332
+ 0.213639 -0.078647
+
+ 1 4 4px 8.304386 0.000000
+ 2.457948 0.000000
+ 0.759737 0.000000
+ 0.213639 0.207033
+ 1 4 4py 8.304386 0.000000
+ 2.457948 0.000000
+ 0.759737 0.000000
+ 0.213639 0.207033
+ 1 4 4pz 8.304386 0.000000
+ 2.457948 0.000000
+ 0.759737 0.000000
+ 0.213639 0.207033
+
+ 2 1 3dx2 1.185000 2.215218
+ 2 1 3dxy 1.185000 3.836871
+ 2 1 3dxz 1.185000 3.836871
+ 2 1 3dy2 1.185000 2.215218
+ 2 1 3dyz 1.185000 3.836871
+ 2 1 3dz2 1.185000 2.215218
+
+ Potential information for GTH-PBE-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: 8.360253
+ Electronic configuration (s p d ...): 2 4
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.244554 -16.667215 2.487311
+
+ Parameters of the non-local part of the GTH pseudopotential:
+
+ l r(l) h(i,j,l)
+
+ 0 0.220956 18.337458
+ 1 0.211332
+
+ A DFT+U correction is applied to atoms of this atomic kind:
+ Angular quantum momentum number L: 1
+ U(eff) = (U - J) value in [eV]: 2.000
+
+ 2. Atomic kind: H Number of atoms: 2
+
+ Orbital Basis Set DZVP-GTH
+
+ 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 -0.099425
+ 1.805868 -0.148088
+ 0.485253 -0.165568
+ 0.165824 -0.102436
+
+ 1 2 2s 8.374435 0.000000
+ 1.805868 0.000000
+ 0.485253 0.000000
+ 0.165824 0.185202
+
+ 2 1 2px 0.727000 0.956881
+ 2 1 2py 0.727000 0.956881
+ 2 1 2pz 0.727000 0.956881
+
+ Potential information for GTH-PBE-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 -4.178900 0.724463
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 30
+ 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
+
+ *******************************************************************************
+ *** STARTING GEOMETRY OPTIMIZATION ***
+ *** BFGS ***
+ *******************************************************************************
+
+ 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 1.70413 -14.793345789698
+ 2 2.16868 -14.870618260895
+ 3 0.906615E-01 -15.648270875804
+ 4 0.359483E-02 -15.649583612325
+ 5 0.146564E-02 -15.649585321752
+ 6 0.908874E-03 -15.649585531324
+ 7 0.264500E-04 -15.649585662074
+ 8 0.170152E-06 -15.649585662190
+
+ Energy components [Hartree] Total Energy :: -15.649585662190
+ Band Energy :: -2.989073947205
+ Kinetic Energy :: 11.831250550609
+ Potential Energy :: -27.480836212799
+ Virial (-V/T) :: 2.322733010788
+ Core Energy :: -26.136663577579
+ XC Energy :: -3.154977537462
+ Coulomb Energy :: 13.642055452851
+ Total Pseudopotential Energy :: -38.002788435875
+ Local Pseudopotential Energy :: -39.292420233393
+ Nonlocal Pseudopotential Energy :: 1.289631797517
+ Confinement :: 0.348743076870
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 2.000 -0.862569 -23.471693
+
+ 1 1 4.000 -0.315984 -8.598363
+
+
+ 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 0.147148E-02 -0.421727317871
+ 2 0.157098E-03 -0.421729551161
+ 3 0.196245E-07 -0.421729576905
+
+ Energy components [Hartree] Total Energy :: -0.421729576905
+ Band Energy :: -0.187783985745
+ Kinetic Energy :: 0.476588596328
+ Potential Energy :: -0.898318173233
+ Virial (-V/T) :: 1.884892295272
+ Core Energy :: -0.480162322097
+ XC Energy :: -0.252039893580
+ Coulomb Energy :: 0.310472638772
+ Total Pseudopotential Energy :: -0.973405372468
+ Local Pseudopotential Energy :: -0.973405372468
+ Nonlocal Pseudopotential Energy :: 0.000000000000
+ Confinement :: 0.166544540437
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 1.000 -0.187784 -5.109862
+
+ Re-scaling the density matrix to get the right number of electrons
+ # Electrons Trace(P) Scaling factor
+ 8 8.023 0.997
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.87981313 -17.0161675750 -1.70E+01
+ 2 P_Mix/Diag. 0.40E+00 0.1 0.53408622 -17.0767734429 -6.06E-02
+ 3 P_Mix/Diag. 0.40E+00 0.0 0.31792127 -17.1118360709 -3.51E-02
+ 4 P_Mix/Diag. 0.40E+00 0.0 0.18890231 -17.1326939055 -2.09E-02
+ 5 P_Mix/Diag. 0.40E+00 0.0 0.11218729 -17.1451599767 -1.25E-02
+ 6 P_Mix/Diag. 0.40E+00 0.0 0.06665787 -17.1526304954 -7.47E-03
+ 7 DIIS/Diag. 0.83E-03 0.0 0.03923910 -17.1571131715 -4.48E-03
+ 8 DIIS/Diag. 0.88E-04 0.0 0.00020419 -17.1638473094 -6.73E-03
+ 9 DIIS/Diag. 0.33E-04 0.0 0.00032351 -17.1638473200 -1.06E-08
+ 10 DIIS/Diag. 0.48E-04 0.0 0.00021096 -17.1638473183 1.73E-09
+ 11 DIIS/Diag. 0.74E-05 0.0 0.00002751 -17.1638473220 -3.73E-09
+ 12 DIIS/Diag. 0.90E-06 0.0 0.00000112 -17.1638473221 -9.09E-11
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -7.9999973263 0.0000026737
+ Core density on regular grids: 7.9999999596 -0.0000000404
+ Total charge density on r-space grids: 0.0000026333
+ Total charge density g-space grids: 0.0000026333
+
+ Overlap energy of the core charge distribution: 0.00000006273741
+ Self energy of the core charge distribution: -44.34715499673765
+ Core Hamiltonian energy: 13.39472280006586
+ Hartree energy: 18.10171528352897
+ Exchange-correlation energy: -4.32147904754352
+
+ DFT+U energy: 0.00834857586769
+
+ Total energy: -17.16384732208124
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163847322081473
+
+
+ -------- Informations at step = 0 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1638473221
+ Used time = 0.611
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 1
+ --------------------------
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00565714 -17.1638755733 -1.72E+01
+ 2 P_Mix/Diag. 0.40E+00 0.1 0.00371777 -17.1638785305 -2.96E-06
+ 3 DIIS/Diag. 0.18E-03 0.1 0.00200045 -17.1638802427 -1.71E-06
+ 4 DIIS/Diag. 0.17E-03 0.0 0.00049755 -17.1638827649 -2.52E-06
+ 5 DIIS/Diag. 0.45E-03 0.1 0.00052785 -17.1638827308 3.41E-08
+ 6 DIIS/Diag. 0.23E-03 0.1 0.00017852 -17.1638827605 -2.97E-08
+ 7 DIIS/Diag. 0.13E-05 0.1 0.00000160 -17.1638827717 -1.11E-08
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9999973187 0.0000026813
+ Core density on regular grids: 7.9999999481 -0.0000000519
+ Total charge density on r-space grids: 0.0000026294
+ Total charge density g-space grids: 0.0000026294
+
+ Overlap energy of the core charge distribution: 0.00000007160031
+ Self energy of the core charge distribution: -44.34715499673765
+ Core Hamiltonian energy: 13.40606533676160
+ Hartree energy: 18.09388269834133
+ Exchange-correlation energy: -4.32485155122306
+
+ DFT+U energy: 0.00817566960498
+
+ Total energy: -17.16388277165250
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163882771653114
+
+
+ -------- Informations at step = 1 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1638827717
+ Real energy change = -0.0000354496
+ Predicted change in energy = -0.0000320854
+ Scaling factor = 0.0000000000
+ Step size = 0.0064124912
+ Trust radius = 0.4724315332
+ Decrease in energy = YES
+ Used time = 0.425
+
+ Convergence check :
+ Max. step size = 0.0064124912
+ Conv. limit for step size = 0.0030000000
+ Convergence in step size = NO
+ RMS step size = 0.0031326404
+ Conv. limit for RMS step = 0.0015000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0009270018
+ Conv. limit for gradients = 0.0004500000
+ Conv. for gradients = NO
+ RMS gradient = 0.0004501251
+ Conv. limit for RMS grad. = 0.0003000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 2
+ --------------------------
+
+ Number of electrons: 8
+ Number of occupied orbitals: 4
+ Number of molecular orbitals: 4
+
+ Number of orbital functions: 23
+ Number of independent orbital functions: 23
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.00578935 -17.1638770722 -1.72E+01
+ 2 P_Mix/Diag. 0.40E+00 0.0 0.00352824 -17.1638798659 -2.79E-06
+ 3 DIIS/Diag. 0.11E-03 0.1 0.00217357 -17.1638815134 -1.65E-06
+ 4 DIIS/Diag. 0.11E-03 0.0 0.00015243 -17.1638839615 -2.45E-06
+ 5 DIIS/Diag. 0.28E-03 0.1 0.00012902 -17.1638839419 1.96E-08
+ 6 DIIS/Diag. 0.16E-03 0.0 0.00013719 -17.1638839598 -1.80E-08
+ 7 DIIS/Diag. 0.22E-05 0.0 0.00000220 -17.1638839665 -6.68E-09
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9999973171 0.0000026829
+ Core density on regular grids: 7.9999999533 -0.0000000467
+ Total charge density on r-space grids: 0.0000026362
+ Total charge density g-space grids: 0.0000026362
+
+ Overlap energy of the core charge distribution: 0.00000007337850
+ Self energy of the core charge distribution: -44.34715499673765
+ Core Hamiltonian energy: 13.40839810954492
+ Hartree energy: 18.09223151952656
+ Exchange-correlation energy: -4.32546255355258
+
+ DFT+U energy: 0.00810388133891
+
+ Total energy: -17.16388396650134
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163883966503349
+
+
+ -------- Informations at step = 2 ------------
+ Optimization Method = BFGS
+ Total Energy = -17.1638839665
+ Real energy change = -0.0000011949
+ Predicted change in energy = -0.0000020217
+ Scaling factor = 0.0000000000
+ Step size = 0.0027768084
+ Trust radius = 0.4724315332
+ Decrease in energy = YES
+ Used time = 0.390
+
+ Convergence check :
+ Max. step size = 0.0027768084
+ Conv. limit for step size = 0.0030000000
+ Convergence in step size = YES
+ RMS step size = 0.0016478403
+ Conv. limit for RMS step = 0.0015000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0006378464
+ Conv. limit for gradients = 0.0004500000
+ Conv. for gradients = NO
+ RMS gradient = 0.0002196515
+ Conv. limit for RMS grad. = 0.0003000000
+ Conv. in RMS gradients = YES
+ ---------------------------------------------------
+
+ *** MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED ***
+ *** EXITING GEOMETRY OPTIMIZATION ***
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 128 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 195 0 0.0
+ flops 5 x 4 x 5 800 0 0.0
+ flops 13 x 4 x 5 1040 0 0.0
+ flops 5 x 4 x 13 1040 0 0.0
+ flops 13 x 4 x 13 1352 0 0.0
+ flops 13 x 5 x 4 16120 0 0.0
+ flops 5 x 13 x 4 16120 0 0.0
+ flops 5 x 5 x 4 18600 0 0.0
+ flops 13 x 13 x 4 41912 0 0.0
+ flops total 96984 0 0.0
+ marketing flops 135424
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 5 0.000
+ MP_Bcast 37 0.000 6. 1.21
+ MP_Allreduce 548 0.000 35. 79.38
+ MP_Sync 4 0.000
+ MP_Alltoall 680 0.000 1144. 2308.99
+ MP_Wait 768 0.000
+ MP_ISend 256 0.001 852. 350.84
+ MP_IRecv 256 0.000 852. 2728.65
+ MP_Memory 764 0.000
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ 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
+
+
+ Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP.
+ PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998).
+ Electron-energy-loss spectra and the structural stability of
+ nickel oxide: An LSDA+U study.
+ http://dx.doi.org/10.1103/PhysRevB.57.1505
+
+
+ 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
+
+
+ Dudarev, SL; Manh, DN; Sutton, AP.
+ PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997).
+ Effect of Mott-Hubbard correlations on the electronic
+ structure and structural stability of uranium dioxide.
+ http://dx.doi.org/10.1080/13642819708202343
+
+
+ Perdew, JP; Burke, K; Ernzerhof, M.
+ PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
+ Generalized gradient approximation made simple.
+ http://dx.doi.org/10.1103/PhysRevLett.77.3865
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.002 0.002 1.472 1.472
+ cp_geo_opt 1 2.0 0.000 0.000 1.427 1.427
+ geoopt_bfgs 1 3.0 0.001 0.001 1.427 1.427
+ cp_eval_at 3 4.0 0.000 0.000 1.423 1.423
+ qs_forces 3 5.0 0.000 0.000 1.423 1.423
+ qs_energies_scf 3 6.0 0.000 0.000 1.308 1.308
+ scf_env_do_scf 3 7.0 0.000 0.000 1.257 1.257
+ scf_env_do_scf_inner_loop 26 8.0 0.002 0.002 1.257 1.257
+ rebuild_ks_matrix 29 9.7 0.000 0.000 1.119 1.119
+ qs_ks_build_kohn_sham_matrix 29 10.7 0.001 0.001 1.119 1.119
+ qs_ks_update_qs_env 26 9.0 0.000 0.000 1.013 1.013
+ qs_vxc_create 29 11.7 0.000 0.000 0.733 0.733
+ xc_vxc_pw_create 29 12.7 0.013 0.013 0.732 0.732
+ xc_rho_set_and_dset_create 29 13.7 0.031 0.031 0.576 0.576
+ xc_functional_eval 29 14.7 0.000 0.000 0.420 0.420
+ pbe_lda_eval 29 15.7 0.420 0.420 0.420 0.420
+ fft_wrap_pw1pw2 496 13.5 0.002 0.002 0.363 0.363
+ fft_wrap_pw1pw2_100 322 14.5 0.019 0.019 0.354 0.354
+ sum_up_and_integrate 29 11.7 0.001 0.001 0.328 0.328
+ integrate_v_rspace 29 12.7 0.286 0.286 0.327 0.327
+ fft3d_s 497 15.5 0.249 0.249 0.255 0.255
+ qs_rho_update_rho 29 9.1 0.000 0.000 0.244 0.244
+ calculate_rho_elec 29 10.1 0.163 0.163 0.244 0.244
+ qs_ks_update_qs_env_forces 3 6.0 0.000 0.000 0.106 0.106
+ density_rs2pw 29 11.1 0.000 0.000 0.079 0.079
+ pw_scatter_s 261 16.0 0.047 0.047 0.047 0.047
+ quickstep_create_force_env 1 2.0 0.000 0.000 0.043 0.043
+ pw_gather_s 235 15.0 0.041 0.041 0.041 0.041
+ potential_pw2rs 29 13.7 0.000 0.000 0.039 0.039
+ init_scf_run 3 7.0 0.000 0.000 0.033 0.033
+ pw_derive 174 14.2 0.033 0.033 0.033 0.033
+ scf_env_initial_rho_setup 3 8.0 0.000 0.000 0.032 0.032
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-06-14 11:38:07.071
+ ***** ** *** *** ** PROGRAM RAN ON lenovo700
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 6340
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/electronic_structure_method
+ /dft_plus_u
diff --git a/test/unittests/cp2k_2.6.2/electronic_structure_method/mp2/H2O-01.inp b/test/unittests/cp2k_2.6.2/electronic_structure_method/mp2/H2O-01.inp
new file mode 100644
index 0000000000000000000000000000000000000000..d4c8d09f671eb8aa97a50f308fa151e05410469f
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/electronic_structure_method/mp2/H2O-01.inp
@@ -0,0 +1,69 @@
+&GLOBAL
+ PROJECT H2O-01
+ PRINT_LEVEL MEDIUM
+ RUN_TYPE ENERGY
+&END GLOBAL
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ BASIS_SET_FILE_NAME ../../data/EMSL_BASIS_SETS
+ POTENTIAL_FILE_NAME ../../data/POTENTIAL
+ &MGRID
+ CUTOFF 300
+ REL_CUTOFF 40
+ &END MGRID
+ &POISSON
+ PERIODIC NONE
+ POISSON_SOLVER MT
+ &END POISSON
+ &QS
+ METHOD GAPW
+ EPS_DEFAULT 1.0E-12
+ &END QS
+ &SCF
+ SCF_GUESS ATOMIC
+ EPS_SCF 1.0E-5
+ MAX_SCF 1000
+ ADDED_MOS 1000 1000
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL NONE
+ &END XC_FUNCTIONAL
+ &HF
+ FRACTION 1.0000000
+ &SCREENING
+ EPS_SCHWARZ 1.0E-7
+ &END SCREENING
+ &END HF
+ &WF_CORRELATION
+ METHOD DIRECT_CANONICAL
+ MEMORY 100.
+ &END
+ &END XC
+ ! UKS
+ &END DFT
+ &SUBSYS
+ &CELL
+ ABC 7.0 7.0 7.0
+ PERIODIC NONE
+ &END CELL
+ &COORD
+ O 0.000000 0.000000 -0.111000
+ H 0.000000 -0.744000 0.495000
+ H 0.000000 0.744000 0.495000
+ &END COORD
+ &KIND H
+ BASIS_SET aug-cc-pVDZ
+ POTENTIAL ALL
+ &END KIND
+ &KIND O
+ BASIS_SET aug-cc-pVDZ
+ POTENTIAL ALL
+ &END KIND
+ &TOPOLOGY
+ &CENTER_COORDINATES
+ &END
+ &END TOPOLOGY
+ &END SUBSYS
+&END FORCE_EVAL
+
diff --git a/test/unittests/cp2k_2.6.2/electronic_structure_method/mp2/unittest.out b/test/unittests/cp2k_2.6.2/electronic_structure_method/mp2/unittest.out
new file mode 100644
index 0000000000000000000000000000000000000000..775bcebcb2422e42e74bf79dbe2400b6b97e3d20
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/electronic_structure_method/mp2/unittest.out
@@ -0,0 +1,1035 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2016-06-14 11:14:51.328
+ ***** ** *** *** ** PROGRAM STARTED ON lenovo700
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 5025
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/electronic_structure_method
+ s/mp2
+
+ 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-01.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../../data/EMSL_BASIS_SETS
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../../data/POTENTIAL
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name H2O-01
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type ENERGY
+ 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 7962020 7962020 7962020 7962020
+ MEMORY| MemFree 4650192 4650192 4650192 4650192
+ MEMORY| Buffers 81756 81756 81756 81756
+ MEMORY| Cached 1452248 1452248 1452248 1452248
+ MEMORY| Slab 125168 125168 125168 125168
+ MEMORY| SReclaimable 79148 79148 79148 79148
+ MEMORY| MemLikelyFree 6263344 6263344 6263344 6263344
+
+
+ *** 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]: 343.000
+ CELL_TOP| Vector a [angstrom 7.000 0.000 0.000 |a| = 7.000
+ CELL_TOP| Vector b [angstrom 0.000 7.000 0.000 |b| = 7.000
+ CELL_TOP| Vector c [angstrom 0.000 0.000 7.000 |c| = 7.000
+ CELL_TOP| Angle (b,c), alpha [degree]: 90.000
+ CELL_TOP| Angle (a,c), beta [degree]: 90.000
+ CELL_TOP| Angle (a,b), gamma [degree]: 90.000
+ CELL_TOP| Numerically orthorhombic: YES
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ CELL| Volume [angstrom^3]: 343.000
+ CELL| Vector a [angstrom]: 7.000 0.000 0.000 |a| = 7.000
+ CELL| Vector b [angstrom]: 0.000 7.000 0.000 |b| = 7.000
+ CELL| Vector c [angstrom]: 0.000 0.000 7.000 |c| = 7.000
+ CELL| Angle (b,c), alpha [degree]: 90.000
+ CELL| Angle (a,c), beta [degree]: 90.000
+ CELL| Angle (a,b), gamma [degree]: 90.000
+ CELL| Numerically orthorhombic: YES
+
+ CELL_REF| Volume [angstrom^3]: 343.000
+ CELL_REF| Vector a [angstrom 7.000 0.000 0.000 |a| = 7.000
+ CELL_REF| Vector b [angstrom 0.000 7.000 0.000 |b| = 7.000
+ CELL_REF| Vector c [angstrom 0.000 0.000 7.000 |c| = 7.000
+ CELL_REF| Angle (b,c), alpha [degree]: 90.000
+ CELL_REF| Angle (a,c), beta [degree]: 90.000
+ CELL_REF| Angle (a,b), gamma [degree]: 90.000
+ CELL_REF| Numerically orthorhombic: YES
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+ *** 11:14:52 WARNING in qs_environment:qs_init_subsys :: More added MOs ***
+ *** requested than available. The full set of unoccupied MOs will be used. ***
+
+
+ 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| NO EXCHANGE-CORRELATION FUNCTIONAL USED.
+
+ QS| Method: GAPW
+ QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
+ QS| Number of grid levels: 4
+ QS| Density cutoff [a.u.]: 150.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level 150.0
+ QS| 2) grid level 50.0
+ QS| 3) grid level 16.7
+ QS| 4) grid level 5.6
+ QS| Grid level progression factor: 3.0
+ QS| Relative density cutoff [a.u.]: 20.0
+ 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
+ QS| GAPW| eps_fit: 1.0E-04
+ QS| GAPW| eps_iso: 1.0E-12
+ QS| GAPW| eps_svd: 1.0E-08
+ QS| GAPW| eps_cpc: 1.0E-12
+ QS| GAPW| atom-r-grid: quadrature: GC_LOG
+ QS| GAPW| atom-s-grid: max l : 4
+ QS| GAPW| max_l_rho0 : 2
+
+
+ ATOMIC KIND INFORMATION
+
+ 1. Atomic kind: O Number of atoms: 1
+
+ Orbital Basis Set aug-cc-pVDZ
+
+ Number of orbital shell sets: 8
+ Number of orbital shells: 9
+ Number of primitive Cartesian functions: 17
+ Number of Cartesian basis functions: 25
+ Number of spherical basis functions: 23
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 1s 11720.000000 0.569702
+ 1759.000000 1.058352
+ 400.800000 1.776281
+ 113.700000 2.599412
+ 37.030000 3.026846
+ 13.270000 2.222394
+ 5.025000 0.647795
+ 1.013000 0.011119
+
+ 1 2 2s 11720.000000 -0.252434
+ 1759.000000 -0.480491
+ 400.800000 -0.786300
+ 113.700000 -1.254170
+ 37.030000 -1.491218
+ 13.270000 -1.610832
+ 5.025000 -0.549798
+ 1.013000 0.788282
+
+ 2 1 1s 0.302300 0.290562
+
+ 3 1 1px 17.700000 3.243619
+ 3.854000 2.567280
+ 1.046000 1.117669
+ 3 1 1py 17.700000 3.243619
+ 3.854000 2.567280
+ 1.046000 1.117669
+ 3 1 1pz 17.700000 3.243619
+ 3.854000 2.567280
+ 1.046000 1.117669
+
+ 4 1 1px 0.275300 0.284248
+ 4 1 1py 0.275300 0.284248
+ 4 1 1pz 0.275300 0.284248
+
+ 5 1 1dx2 1.185000 2.215218
+ 5 1 1dxy 1.185000 3.836871
+ 5 1 1dxz 1.185000 3.836871
+ 5 1 1dy2 1.185000 2.215218
+ 5 1 1dyz 1.185000 3.836871
+ 5 1 1dz2 1.185000 2.215218
+
+ 6 1 1s 0.078960 0.106161
+
+ 7 1 1px 0.068560 0.050007
+ 7 1 1py 0.068560 0.050007
+ 7 1 1pz 0.068560 0.050007
+
+ 8 1 1dx2 0.332000 0.239002
+ 8 1 1dxy 0.332000 0.413963
+ 8 1 1dxz 0.332000 0.413963
+ 8 1 1dy2 0.332000 0.239002
+ 8 1 1dyz 0.332000 0.413963
+ 8 1 1dz2 0.332000 0.239002
+
+ The atoms of this atomic kind are PAW atoms (GAPW):
+ Hard Gaussian function radius: 1.512
+ Rho0 radius: 1.512
+ Maximum GTO radius used for PAW projector construction: 24.566
+
+ GAPW Soft Basis Set aug-cc-pVDZ_soft
+
+ Number of orbital shell sets: 8
+ Number of orbital shells: 9
+ Number of primitive Cartesian functions: 9
+ Number of Cartesian basis functions: 25
+ Number of spherical basis functions: 23
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 1s 1.013000 0.011119
+
+ 1 2 2s 1.013000 0.788282
+
+ 2 1 1s 0.302300 0.290562
+
+ 3 1 1px 3.854000 2.567280
+ 1.046000 1.117669
+ 3 1 1py 3.854000 2.567280
+ 1.046000 1.117669
+ 3 1 1pz 3.854000 2.567280
+ 1.046000 1.117669
+
+ 4 1 1px 0.275300 0.284248
+ 4 1 1py 0.275300 0.284248
+ 4 1 1pz 0.275300 0.284248
+
+ 5 1 1dx2 1.185000 2.215218
+ 5 1 1dxy 1.185000 3.836871
+ 5 1 1dxz 1.185000 3.836871
+ 5 1 1dy2 1.185000 2.215218
+ 5 1 1dyz 1.185000 3.836871
+ 5 1 1dz2 1.185000 2.215218
+
+ 6 1 1s 0.078960 0.106161
+
+ 7 1 1px 0.068560 0.050007
+ 7 1 1py 0.068560 0.050007
+ 7 1 1pz 0.068560 0.050007
+
+ 8 1 1dx2 0.332000 0.239002
+ 8 1 1dxy 0.332000 0.413963
+ 8 1 1dxz 0.332000 0.413963
+ 8 1 1dy2 0.332000 0.239002
+ 8 1 1dyz 0.332000 0.413963
+ 8 1 1dz2 0.332000 0.239002
+
+ Potential information for ALL
+
+ Description: All-electron potential
+ Krack, Parrinello, PCCP 2, 2105 (2000)
+
+ Gaussian exponent of the core charge distribution: 8.154466
+ Electronic configuration (s p d ...): 4 4 0
+
+ 2. Atomic kind: H Number of atoms: 2
+
+ Orbital Basis Set aug-cc-pVDZ
+
+ Number of orbital shell sets: 5
+ Number of orbital shells: 5
+ Number of primitive Cartesian functions: 7
+ Number of Cartesian basis functions: 9
+ Number of spherical basis functions: 9
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 1s 13.010000 0.163548
+ 1.962000 0.277418
+ 0.444600 0.315749
+
+ 2 1 1s 0.122000 0.147123
+
+ 3 1 1px 0.727000 0.956881
+ 3 1 1py 0.727000 0.956881
+ 3 1 1pz 0.727000 0.956881
+
+ 4 1 1s 0.029740 0.051041
+
+ 5 1 1px 0.141000 0.123158
+ 5 1 1py 0.141000 0.123158
+ 5 1 1pz 0.141000 0.123158
+
+ The atoms of this atomic kind are PAW atoms (GAPW):
+ Hard Gaussian function radius: 1.200
+ Rho0 radius: 1.200
+ Maximum GTO radius used for PAW projector construction: 24.566
+
+ GAPW Soft Basis Set aug-cc-pVDZ_soft
+
+ Number of orbital shell sets: 5
+ Number of orbital shells: 5
+ Number of primitive Cartesian functions: 6
+ Number of Cartesian basis functions: 9
+ Number of spherical basis functions: 9
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 1s 1.962000 0.277418
+ 0.444600 0.315749
+
+ 2 1 1s 0.122000 0.147123
+
+ 3 1 1px 0.727000 0.956881
+ 3 1 1py 0.727000 0.956881
+ 3 1 1pz 0.727000 0.956881
+
+ 4 1 1s 0.029740 0.051041
+
+ 5 1 1px 0.141000 0.123158
+ 5 1 1py 0.141000 0.123158
+ 5 1 1pz 0.141000 0.123158
+
+ Potential information for ALL
+
+ Description: All-electron potential
+ Krack, Parrinello, PCCP 2, 2105 (2000)
+
+ Gaussian exponent of the core charge distribution: 12.500000
+ Electronic configuration (s p d ...): 1 0 0
+
+
+ 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: 18
+ - Shells: 19
+ - Primitive Cartesian functions: 31
+ - Cartesian basis functions: 43
+ - Spherical basis functions: 41
+
+ Maximum angular momentum of the orbital basis functions: 2
+
+
+ MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
+
+ Atom Kind Element X Y Z Z(eff) Mass
+
+ 1 1 O 8 3.500000 3.500000 3.197000 8.00 15.9994
+ 2 2 H 1 3.500000 2.756000 3.803000 1.00 1.0079
+ 3 2 H 1 3.500000 4.244000 3.803000 1.00 1.0079
+
+
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 1000
+ 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
+ added MOs 36 1000
+ --------------------------------------------------------
+ Mixing method: DIRECT_P_MIXING
+ --------------------------------------------------------
+ No outer SCF
+
+ PW_GRID| Information for grid number 1
+ PW_GRID| Cutoff [a.u.] 300.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -54 53 Points: 108
+ PW_GRID| Bounds 2 -54 53 Points: 108
+ PW_GRID| Bounds 3 -54 53 Points: 108
+ PW_GRID| Volume element (a.u.^3) 0.1837E-02 Volume (a.u.^3) 2314.6788
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 2
+ PW_GRID| Cutoff [a.u.] 150.0
+ 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) 0.5487E-02 Volume (a.u.^3) 2314.6788
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 3
+ PW_GRID| Cutoff [a.u.] 50.0
+ 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) 0.2540E-01 Volume (a.u.^3) 2314.6788
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 4
+ PW_GRID| Cutoff [a.u.] 16.7
+ 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) 0.1481 Volume (a.u.^3) 2314.6788
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 5
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -7 7 Points: 15
+ PW_GRID| Bounds 2 -7 7 Points: 15
+ PW_GRID| Bounds 3 -7 7 Points: 15
+ PW_GRID| Volume element (a.u.^3) 0.6858 Volume (a.u.^3) 2314.6788
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver Martyna-Tuckerman (MT)
+ POISSON| MT| Alpha 7.000
+ POISSON| MT| Relative cutoff 2.0
+ POISSON| Periodicity NONE
+
+ RS_GRID| Information for grid number 2
+ 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 3
+ 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 4
+ RS_GRID| Bounds 1 -12 12 Points: 25
+ RS_GRID| Bounds 2 -12 12 Points: 25
+ RS_GRID| Bounds 3 -12 12 Points: 25
+
+ RS_GRID| Information for grid number 5
+ RS_GRID| Bounds 1 -7 7 Points: 15
+ RS_GRID| Bounds 2 -7 7 Points: 15
+ RS_GRID| Bounds 3 -7 7 Points: 15
+
+ 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
+
+ HFX_INFO| Replica ID: 1
+ HFX_INFO| EPS_SCHWARZ: 1.0E-07
+ HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
+ HFX_INFO| EPS_STORAGE_SCALING: 1.0E+00
+ HFX_INFO| NBINS: 64
+ HFX_INFO| BLOCK_SIZE: 1
+ HFX_INFO| FRACTION: 1.0000000000
+ HFX_INFO| Interaction Potential: COULOMB
+ HFX_INFO| Number of periodic shells considered: NONE
+ HFX_INFO| Number of periodic cells considered: NONE
+
+
+ MP2| using direct canonical MP2
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 1186
+ Average number of particle pairs: 6
+ Maximum number of particle pairs: 6
+ Average number of matrix element: 1186
+ Maximum number of matrix elements: 1186
+
+
+ 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: 1196
+ Maximum number of matrix elements per CPU: 1196
+
+ Number of electrons: 10
+ Number of occupied orbitals: 5
+ Number of molecular orbitals: 41
+
+ Number of orbital functions: 41
+ Number of independent orbital functions: 41
+
+ 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 0.00
+ Total number of valence electrons 8.00
+ Total number of electrons 8.00
+ Multiplicity not specified
+ S 2.00 2.00
+ P 4.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 1.65655 -73.263469138193
+ 2 2.88482 -71.503108278275
+ 3 0.262695 -74.418718704828
+ 4 0.580585E-01 -74.444016127093
+ 5 0.760454E-02 -74.445086026063
+ 6 0.126757E-03 -74.445102397602
+ 7 0.654104E-05 -74.445102401079
+ 8 0.828351E-06 -74.445102401091
+
+ Energy components [Hartree] Total Energy :: -74.445102401091
+ Band Energy :: -40.633506626811
+ Kinetic Energy :: 74.418789293184
+ Potential Energy :: -148.863891694276
+ Virial (-V/T) :: 2.000353581510
+ Core Energy :: -102.956410441206
+ XC Energy :: -7.773369099787
+ Coulomb Energy :: 36.284677139902
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 2.000 -18.768159 -510.707570
+ 2 0 2.000 -0.873851 -23.778708
+
+ 1 1 4.000 -0.337372 -9.180348
+
+
+ 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 0.823113E-02 -0.444778274653
+ 2 0.833427E-03 -0.444877834394
+ 3 0.102826E-03 -0.444880192149
+ 4 0.282136E-07 -0.444880212296
+
+ Energy components [Hartree] Total Energy :: -0.444880212296
+ Band Energy :: -0.232361879729
+ Kinetic Energy :: 0.420568354334
+ Potential Energy :: -0.865448566630
+ Virial (-V/T) :: 2.057807150044
+ Core Energy :: -0.495477856147
+ XC Energy :: -0.232385335983
+ Coulomb Energy :: 0.282982979834
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 1.000 -0.232362 -6.322888
+
+ Re-scaling the density matrix to get the right number of electrons
+ # Electrons Trace(P) Scaling factor
+ 10 10.000 1.000
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 10.0000000000
+ Electronic density on regular grids: -8.1713010603 1.8286989397
+ Core density on regular grids: 10.0000000000 -0.0000000000
+ Hard and soft densities (Lebedev): -46.1863196294 -44.3576206865
+ Total Rho_soft + Rho1_hard - Rho1_soft -10.0000000032
+ Total charge density (r-space): -0.0000000032
+ Total Rho_soft + Rho0_soft (g-space): -0.0000000258
+
+
+ HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 245
+ HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 4297986
+ HFX_MEM_INFO| Number of sph. ERI's calculated: 895909
+ HFX_MEM_INFO| Number of sph. ERI's stored in-core: 895909
+ HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
+ HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
+ HFX_MEM_INFO| Total memory consumption ERI's RAM [MB's]: 2
+ HFX_MEM_INFO| Whereof max-vals [MB's]: 1
+ HFX_MEM_INFO| Total compression factor ERI's RAM: 3.47
+ HFX_MEM_INFO| Total memory consumption ERI's disk [MB's]: 0
+ HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
+ HFX_MEM_INFO| Size of density/Fock matrix [MB's]: 0
+ HFX_MEM_INFO| Size of buffers [MB's]: 0
+ HFX_MEM_INFO| Est. max. program size after HFX [MB's]: 246
+
+ 1 P_Mix/Diag. 0.40E+00 0.9 0.32045594 -75.9289934904 -7.59E+01
+
+ Trace(PS): 10.0000000000
+ Electronic density on regular grids: -8.1569883043 1.8430116957
+ Core density on regular grids: 10.0000000000 -0.0000000000
+ Hard and soft densities (Lebedev): -42.7832414714 -40.9402296483
+ Total Rho_soft + Rho1_hard - Rho1_soft -10.0000001275
+ Total charge density (r-space): -0.0000001275
+ Total Rho_soft + Rho0_soft (g-space): -0.0000001501
+
+ 2 P_Mix/Diag. 0.40E+00 0.2 0.20143175 -75.9167116923 1.23E-02
+
+ Trace(PS): 10.0000000000
+ Electronic density on regular grids: -8.1472232601 1.8527767399
+ Core density on regular grids: 10.0000000000 -0.0000000000
+ Hard and soft densities (Lebedev): -40.4727195313 -38.6199425818
+ Total Rho_soft + Rho1_hard - Rho1_soft -10.0000002096
+ Total charge density (r-space): -0.0000002096
+ Total Rho_soft + Rho0_soft (g-space): -0.0000002321
+
+ 3 P_Mix/Diag. 0.40E+00 0.1 0.12695831 -75.9427056932 -2.60E-02
+
+ Trace(PS): 10.0000000000
+ Electronic density on regular grids: -8.1409118919 1.8590881081
+ Core density on regular grids: 10.0000000000 -0.0000000000
+ Hard and soft densities (Lebedev): -38.9916590244 -37.1325706526
+ Total Rho_soft + Rho1_hard - Rho1_soft -10.0000002637
+ Total charge density (r-space): -0.0000002637
+ Total Rho_soft + Rho0_soft (g-space): -0.0000002863
+
+ 4 P_Mix/Diag. 0.40E+00 0.1 0.08034934 -75.9725841715 -2.99E-02
+
+ Trace(PS): 10.0000000000
+ Electronic density on regular grids: -8.1369531782 1.8630468218
+ Core density on regular grids: 10.0000000000 -0.0000000000
+ Hard and soft densities (Lebedev): -38.0600946396 -36.1970475184
+ Total Rho_soft + Rho1_hard - Rho1_soft -10.0000002995
+ Total charge density (r-space): -0.0000002995
+ Total Rho_soft + Rho0_soft (g-space): -0.0000003220
+
+ 5 DIIS/Diag. 0.21E-01 0.1 0.06210297 -75.9961690835 -2.36E-02
+
+ Trace(PS): 10.0000000000
+ Electronic density on regular grids: -8.1306877175 1.8693122825
+ Core density on regular grids: 10.0000000000 -0.0000000000
+ Hard and soft densities (Lebedev): -36.5021142650 -34.6328016147
+ Total Rho_soft + Rho1_hard - Rho1_soft -10.0000003679
+ Total charge density (r-space): -0.0000003679
+ Total Rho_soft + Rho0_soft (g-space): -0.0000003904
+
+ 6 DIIS/Diag. 0.71E-02 0.2 0.00347721 -76.0408006215 -4.46E-02
+
+ Trace(PS): 10.0000000000
+ Electronic density on regular grids: -8.1306946267 1.8693053733
+ Core density on regular grids: 10.0000000000 -0.0000000000
+ Hard and soft densities (Lebedev): -36.5465757081 -34.6772699671
+ Total Rho_soft + Rho1_hard - Rho1_soft -10.0000003676
+ Total charge density (r-space): -0.0000003676
+ Total Rho_soft + Rho0_soft (g-space): -0.0000003902
+
+ 7 DIIS/Diag. 0.17E-01 0.2 0.00606199 -76.0406882995 1.12E-04
+
+ Trace(PS): 10.0000000000
+ Electronic density on regular grids: -8.1306401213 1.8693598787
+ Core density on regular grids: 10.0000000000 -0.0000000000
+ Hard and soft densities (Lebedev): -36.4690645391 -34.5997042928
+ Total Rho_soft + Rho1_hard - Rho1_soft -10.0000003676
+ Total charge density (r-space): -0.0000003676
+ Total Rho_soft + Rho0_soft (g-space): -0.0000003901
+
+ 8 DIIS/Diag. 0.23E-02 0.2 0.00097781 -76.0408286585 -1.40E-04
+
+ Trace(PS): 10.0000000000
+ Electronic density on regular grids: -8.1306630923 1.8693369077
+ Core density on regular grids: 10.0000000000 -0.0000000000
+ Hard and soft densities (Lebedev): -36.4641506099 -34.5948133344
+ Total Rho_soft + Rho1_hard - Rho1_soft -10.0000003678
+ Total charge density (r-space): -0.0000003678
+ Total Rho_soft + Rho0_soft (g-space): -0.0000003904
+
+ 9 DIIS/Diag. 0.59E-03 0.1 0.00019371 -76.0408307136 -2.06E-06
+
+ Trace(PS): 10.0000000000
+ Electronic density on regular grids: -8.1306509106 1.8693490894
+ Core density on regular grids: 10.0000000000 -0.0000000000
+ Hard and soft densities (Lebedev): -36.4626944275 -34.5933449704
+ Total Rho_soft + Rho1_hard - Rho1_soft -10.0000003677
+ Total charge density (r-space): -0.0000003677
+ Total Rho_soft + Rho0_soft (g-space): -0.0000003903
+
+ 10 DIIS/Diag. 0.11E-03 0.1 0.00004594 -76.0408307983 -8.48E-08
+
+ Trace(PS): 10.0000000000
+ Electronic density on regular grids: -8.1306474853 1.8693525147
+ Core density on regular grids: 10.0000000000 -0.0000000000
+ Hard and soft densities (Lebedev): -36.4624421099 -34.5930892275
+ Total Rho_soft + Rho1_hard - Rho1_soft -10.0000003677
+ Total charge density (r-space): -0.0000003677
+ Total Rho_soft + Rho0_soft (g-space): -0.0000003903
+
+ 11 DIIS/Diag. 0.18E-04 0.1 0.00001029 -76.0408308017 -3.40E-09
+
+ Trace(PS): 10.0000000000
+ Electronic density on regular grids: -8.1306470973 1.8693529027
+ Core density on regular grids: 10.0000000000 -0.0000000000
+ Hard and soft densities (Lebedev): -36.4624041398 -34.5930508694
+ Total Rho_soft + Rho1_hard - Rho1_soft -10.0000003677
+ Total charge density (r-space): -0.0000003677
+ Total Rho_soft + Rho0_soft (g-space): -0.0000003903
+
+ 12 DIIS/Diag. 0.21E-05 0.1 0.00000117 -76.0408308019 -1.25E-10
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -8.1306470973 1.8693529027
+ Core density on regular grids: 10.0000000000 -0.0000000000
+ Hard and soft densities (Lebedev): -36.4624041398 -34.5930508694
+ Total Rho_soft + Rho1_hard - Rho1_soft -10.0000003677
+ Total charge density (r-space): -0.0000003677
+ Total Rho_soft + Rho0_soft (g-space): -0.0000003903
+
+ Overlap energy of the core charge distribution: 0.00000010767643
+ Self energy of the core charge distribution: -75.73106814560732
+ Core Hamiltonian energy: -5.48398484727478
+ Hartree energy: 22.15112249250558
+ Exchange-correlation energy: 0.00000000000000
+ Hartree-Fock Exchange energy: -8.93438738125459
+
+ GAPW| Exc from hard and soft atomic rho1: 0.00000000000000
+ GAPW| local Eh = 1 center integrals: -8.04251302790811
+
+ Total energy: -76.04083080186280
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 8.295976 -0.295976
+ 2 H 2 0.852012 0.147988
+ 3 H 2 0.852012 0.147988
+ # Total charge 10.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 8.000 8.766 -0.766
+ 2 H 2 1.000 0.617 0.383
+ 3 H 2 1.000 0.617 0.383
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+
+ MP2 section
+ -----------
+
+ Used number of processes per group: 1
+ Maximum allowed memory usage per MPI processes: 100.00 MB
+ Available memory per MPI processes for MP2: 1.00 MB
+
+ Canonical Direct Methods:
+ Maximum used batch size: 5
+ Number of integral recomputations: 1
+
+ Total MP2 Time= 0.169761
+ MP2 Coulomb Energy = -0.16542656732156
+ MP2 Exchange Energy = 0.10864870149356
+ MP2 Energy SO component (singlet) = -0.16542656732156
+ MP2 Energy SS component (triplet) = -0.05677786582800
+ Scaling factor SO = 1.00000000000000
+ Scaling factor SS = 1.00000000000000
+ Second order perturbation energy = -0.22220443314956
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -76.263035235012353
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 48 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 72 0 0.0
+ flops 23 x 9 x 41 203688 0 0.0
+ flops 9 x 23 x 41 203688 0 0.0
+ flops 9 x 9 x 41 239112 0 0.0
+ flops 23 x 23 x 41 520536 0 0.0
+ flops total 1167024 0 0.0
+ marketing flops 201720
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 3421 cutoff [a.u.] 150.00
+ count for grid 2: 685 cutoff [a.u.] 50.00
+ count for grid 3: 360 cutoff [a.u.] 16.67
+ count for grid 4: 184 cutoff [a.u.] 5.56
+ total gridlevel count : 4650
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 6 0.000
+ MP_Bcast 90 0.000 3131. 1000.17
+ MP_Allreduce 331 0.000 982. 1127.99
+ MP_Sync 65 0.000
+ MP_Alltoall 374 0.000 6183. 9236.06
+ MP_Wait 288 0.000
+ MP_comm_split 1 0.000
+ MP_ISend 96 0.000 13568. 7267.03
+ MP_IRecv 96 0.000 13568. 19917.55
+ MP_Memory 432 0.000
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Del Ben, M; Hutter, J; VandeVondele, J.
+ JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (11), 4177-4188 (2012).
+ Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase:
+ An Efficient and Massively Parallel Gaussian and Plane Waves Approach.
+ http://dx.doi.org/10.1021/ct300531w
+
+
+ Guidon, M; Hutter, J; VandeVondele, J.
+ JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009).
+ Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using
+ Gaussian Basis Sets.
+ http://dx.doi.org/10.1021/ct900494g
+
+
+ Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J.
+ JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008).
+ Ab initio molecular dynamics using hybrid density functionals.
+ http://dx.doi.org/10.1063/1.2931945
+
+
+ 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
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999).
+ The Gaussian and augmented-plane-wave density functional method for ab
+ initio molecular dynamics simulations.
+ http://dx.doi.org/10.1007/s002140050523
+
+
+ Krack, M; Parrinello, M.
+ PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000).
+ All-electron ab-initio molecular dynamics.
+ http://dx.doi.org/10.1039/b001167n
+
+
+ Martyna, GJ; Tuckerman, ME.
+ JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999).
+ A reciprocal space based method for treating long range interactions in
+ ab initio and force-field-based calculations in clusters.
+ http://dx.doi.org/10.1063/1.477923
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.007 0.007 3.477 3.477
+ qs_energies_scf 1 2.0 0.001 0.001 2.862 2.862
+ scf_env_do_scf 1 3.0 0.000 0.000 2.574 2.574
+ scf_env_do_scf_inner_loop 12 4.0 0.001 0.001 2.573 2.573
+ qs_ks_update_qs_env 12 5.0 0.000 0.000 1.973 1.973
+ rebuild_ks_matrix 12 6.0 0.000 0.000 1.973 1.973
+ qs_ks_build_kohn_sham_matrix 12 7.0 0.002 0.002 1.973 1.973
+ fft_wrap_pw1pw2 138 9.2 0.001 0.001 0.998 0.998
+ fft_wrap_pw1pw2_150 62 10.0 0.072 0.072 0.870 0.870
+ hfx_ks_matrix 12 8.0 0.001 0.001 0.773 0.773
+ integrate_four_center 12 9.0 0.004 0.004 0.771 0.771
+ qs_rho_update_rho 13 5.0 0.000 0.000 0.642 0.642
+ calculate_rho_elec 13 6.0 0.176 0.176 0.637 0.637
+ fft3d_s 139 11.2 0.614 0.614 0.629 0.629
+ quickstep_create_force_env 1 2.0 0.004 0.004 0.603 0.603
+ density_rs2pw 13 7.0 0.001 0.001 0.455 0.455
+ qs_init_subsys 1 3.0 0.009 0.009 0.452 0.452
+ sum_up_and_integrate 12 8.0 0.000 0.000 0.450 0.450
+ integrate_v_rspace 12 9.0 0.216 0.216 0.450 0.450
+ qs_env_setup 1 4.0 0.002 0.002 0.433 0.433
+ qs_env_rebuild_pw_env 2 3.5 0.000 0.000 0.430 0.430
+ pw_env_rebuild 1 6.0 0.002 0.002 0.430 0.430
+ pw_grid_setup 5 7.0 0.025 0.025 0.420 0.420
+ pw_grid_sort 5 8.0 0.275 0.275 0.358 0.358
+ prepare_gapw_den 12 8.0 0.000 0.000 0.291 0.291
+ calc_pair_dist_radii 1 10.0 0.173 0.173 0.264 0.264
+ integrate_four_center_main 12 10.0 0.001 0.001 0.262 0.262
+ integrate_four_center_bin 12 11.0 0.261 0.261 0.261 0.261
+ put_rho0_on_grid 12 9.0 0.036 0.036 0.241 0.241
+ calc_screening_functions 1 10.0 0.143 0.143 0.239 0.239
+ potential_pw2rs 12 10.0 0.001 0.001 0.233 0.233
+ pw_poisson_solve 12 8.0 0.074 0.074 0.233 0.233
+ pw_gather_s 77 10.8 0.205 0.205 0.205 0.205
+ powell_optimize 50804 11.0 0.187 0.187 0.187 0.187
+ mp2_main 1 3.0 0.000 0.000 0.172 0.172
+ mp2_direct_energy 1 4.0 0.000 0.000 0.170 0.170
+ mp2_canonical_direct_single_ba 1 5.0 0.166 0.166 0.169 0.169
+ create_qs_kind_set 1 3.0 0.000 0.000 0.139 0.139
+ read_qs_kind 2 4.0 0.079 0.079 0.139 0.139
+ MTin_create_screen_fn 1 9.0 0.009 0.009 0.125 0.125
+ init_scf_run 1 3.0 0.000 0.000 0.091 0.091
+ pw_scatter_s 61 11.8 0.088 0.088 0.088 0.088
+ scf_env_initial_rho_setup 1 4.0 0.000 0.000 0.085 0.085
+ sort_shells 5 9.0 0.083 0.083 0.083 0.083
+ pw_copy 96 9.9 0.074 0.074 0.074 0.074
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-06-14 11:14:55.690
+ ***** ** *** *** ** PROGRAM RAN ON lenovo700
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 5025
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/electronic_structure_method
+ s/mp2
diff --git a/test/unittests/cp2k_2.6.2/electronic_structure_method/rpa/H2O_gas.xyz b/test/unittests/cp2k_2.6.2/electronic_structure_method/rpa/H2O_gas.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d1b6342153d854aa61b96e82607dd0480e21b9b1
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/electronic_structure_method/rpa/H2O_gas.xyz
@@ -0,0 +1,5 @@
+ 3
+
+ O 0.000000 0.000000 -0.111000
+ H 0.000000 -0.744000 0.495000
+ H 0.000000 0.744000 0.495000
diff --git a/test/unittests/cp2k_2.6.2/electronic_structure_method/rpa/RI_RPA_H2O.inp b/test/unittests/cp2k_2.6.2/electronic_structure_method/rpa/RI_RPA_H2O.inp
new file mode 100644
index 0000000000000000000000000000000000000000..cd99f4c397ef0988dbdb860f23e01b3db43787ac
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/electronic_structure_method/rpa/RI_RPA_H2O.inp
@@ -0,0 +1,82 @@
+&GLOBAL
+ PROJECT RI_RPA_H2O
+ PRINT_LEVEL MEDIUM
+ RUN_TYPE ENERGY
+ &TIMINGS
+ THRESHOLD 0.01
+ &END
+&END GLOBAL
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ BASIS_SET_FILE_NAME ../../data/HFX_BASIS
+ POTENTIAL_FILE_NAME ../../data/GTH_POTENTIALS
+ &MGRID
+ CUTOFF 100
+ REL_CUTOFF 20
+ &END MGRID
+ &POISSON
+ PERIODIC NONE
+ POISSON_SOLVER WAVELET
+ &END POISSON
+ &QS
+ METHOD GPW
+ EPS_DEFAULT 1.0E-15
+ EPS_PGF_ORB 1.0E-30
+ &END QS
+ &SCF
+ SCF_GUESS ATOMIC
+ EPS_SCF 1.0E-7
+ MAX_SCF 100
+ &PRINT
+ &RESTART OFF
+ &END
+ &END
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL PBE
+ &END XC_FUNCTIONAL
+ &WF_CORRELATION
+ METHOD RI_RPA_GPW
+ &WFC_GPW
+ CUTOFF 100
+ REL_CUTOFF 20
+ &END
+ &RI_RPA
+ RPA_NUM_QUAD_POINTS 40
+ &HF
+ FRACTION 1.0000000
+ &SCREENING
+ EPS_SCHWARZ 1.0E-8
+ SCREEN_ON_INITIAL_P FALSE
+ &END SCREENING
+ &END HF
+ &END RI_RPA
+ MEMORY 200.
+ NUMBER_PROC 1
+ &END
+ &END XC
+ &END DFT
+ &SUBSYS
+ &CELL
+ ABC [angstrom] 8.000 8.000 8.000
+ PERIODIC NONE
+ &END CELL
+ &KIND H
+ BASIS_SET DZVP-GTH
+ RI_AUX_BASIS_SET RI_DZVP-GTH
+ POTENTIAL GTH-PBE-q1
+ &END KIND
+ &KIND O
+ BASIS_SET DZVP-GTH
+ RI_AUX_BASIS_SET RI_DZVP-GTH
+ POTENTIAL GTH-PBE-q6
+ &END KIND
+ &TOPOLOGY
+ COORD_FILE_NAME H2O_gas.xyz
+ COORD_FILE_FORMAT xyz
+ &CENTER_COORDINATES
+ &END
+ &END TOPOLOGY
+ &END SUBSYS
+&END FORCE_EVAL
diff --git a/test/unittests/cp2k_2.6.2/electronic_structure_method/rpa/unittest.out b/test/unittests/cp2k_2.6.2/electronic_structure_method/rpa/unittest.out
new file mode 100644
index 0000000000000000000000000000000000000000..b07760bc173c928c4558b47838a64b8e7c54e5fc
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/electronic_structure_method/rpa/unittest.out
@@ -0,0 +1,1228 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2016-06-14 14:22:06.907
+ ***** ** *** *** ** PROGRAM STARTED ON lenovo700
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 11459
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/electronic_structure_method
+ /rpa
+
+ 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 RI_RPA_H2O.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../../data/HFX_BASIS
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../../data/GTH_POTENTIALS
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name H2O_gas.xyz
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name RI_RPA_H2O
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type ENERGY
+ 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 4
+ 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 7962020 7962020 7962020 7962020
+ MEMORY| MemFree 2953904 2953904 2953904 2953904
+ MEMORY| Buffers 295280 295280 295280 295280
+ MEMORY| Cached 2165776 2165776 2165776 2165776
+ MEMORY| Slab 345996 345996 345996 345996
+ MEMORY| SReclaimable 294764 294764 294764 294764
+ MEMORY| MemLikelyFree 5709724 5709724 5709724 5709724
+
+
+ *** 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]: 512.000
+ CELL_TOP| Vector a [angstrom 8.000 0.000 0.000 |a| = 8.000
+ CELL_TOP| Vector b [angstrom 0.000 8.000 0.000 |b| = 8.000
+ CELL_TOP| Vector c [angstrom 0.000 0.000 8.000 |c| = 8.000
+ CELL_TOP| Angle (b,c), alpha [degree]: 90.000
+ CELL_TOP| Angle (a,c), beta [degree]: 90.000
+ CELL_TOP| Angle (a,b), gamma [degree]: 90.000
+ CELL_TOP| Numerically orthorhombic: YES
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ CELL| Volume [angstrom^3]: 512.000
+ CELL| Vector a [angstrom]: 8.000 0.000 0.000 |a| = 8.000
+ CELL| Vector b [angstrom]: 0.000 8.000 0.000 |b| = 8.000
+ CELL| Vector c [angstrom]: 0.000 0.000 8.000 |c| = 8.000
+ CELL| Angle (b,c), alpha [degree]: 90.000
+ CELL| Angle (a,c), beta [degree]: 90.000
+ CELL| Angle (a,b), gamma [degree]: 90.000
+ CELL| Numerically orthorhombic: YES
+
+ CELL_REF| Volume [angstrom^3]: 512.000
+ CELL_REF| Vector a [angstrom 8.000 0.000 0.000 |a| = 8.000
+ CELL_REF| Vector b [angstrom 0.000 8.000 0.000 |b| = 8.000
+ CELL_REF| Vector c [angstrom 0.000 0.000 8.000 |c| = 8.000
+ CELL_REF| Angle (b,c), alpha [degree]: 90.000
+ CELL_REF| Angle (a,c), beta [degree]: 90.000
+ CELL_REF| Angle (a,b), gamma [degree]: 90.000
+ CELL_REF| Numerically orthorhombic: YES
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+ 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| PBE:
+ FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
+ FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
+
+ QS| Method: GPW
+ QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
+ QS| Number of grid levels: 4
+ 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| 4) grid level 1.9
+ 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: 1.0E-30
+ QS| eps_filter_matrix: 0.0E+00
+ QS| eps_core_charge: 1.0E-17
+ QS| eps_rho_gspace: 1.0E-15
+ QS| eps_rho_rspace: 1.0E-15
+ QS| eps_gvg_rspace: 3.2E-08
+ QS| eps_ppl: 1.0E-02
+ QS| eps_ppnl: 3.2E-10
+
+
+ ATOMIC KIND INFORMATION
+
+ 1. Atomic kind: O Number of atoms: 1
+
+ Orbital Basis Set DZVP-GTH
+
+ Number of orbital shell sets: 3
+ 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 8.304386 0.778600
+ 2.457948 -0.081348
+ 0.759737 -0.597925
+
+ 1 2 3px 8.304386 -2.634104
+ 2.457948 -1.739269
+ 0.759737 -0.632383
+ 1 2 3py 8.304386 -2.634104
+ 2.457948 -1.739269
+ 0.759737 -0.632383
+ 1 2 3pz 8.304386 -2.634104
+ 2.457948 -1.739269
+ 0.759737 -0.632383
+
+ 2 1 2s 0.213639 0.223960
+
+ 2 2 3px 0.213639 0.207033
+ 2 2 3py 0.213639 0.207033
+ 2 2 3pz 0.213639 0.207033
+
+ 3 1 3dx2 1.185000 2.215218
+ 3 1 3dxy 1.185000 3.836871
+ 3 1 3dxz 1.185000 3.836871
+ 3 1 3dy2 1.185000 2.215218
+ 3 1 3dyz 1.185000 3.836871
+ 3 1 3dz2 1.185000 2.215218
+
+ RI Auxiliary Basis Set RI_DZVP-GTH
+
+ Number of orbital shell sets: 17
+ Number of orbital shells: 17
+ Number of primitive Cartesian functions: 17
+ Number of Cartesian basis functions: 65
+ Number of spherical basis functions: 55
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 1s 25.578000 8.106064
+
+ 2 1 1s 9.551480 3.872247
+
+ 3 1 1s 2.939600 1.600023
+
+ 4 1 1s 1.396380 0.915509
+
+ 5 1 1s 0.905061 0.661330
+
+ 6 1 1s 0.421376 0.372746
+
+ 7 1 1px 36.129200 126.259196
+ 7 1 1py 36.129200 126.259196
+ 7 1 1pz 36.129200 126.259196
+
+ 8 1 1px 10.881700 28.171568
+ 8 1 1py 10.881700 28.171568
+ 8 1 1pz 10.881700 28.171568
+
+ 9 1 1px 3.205940 6.114829
+ 9 1 1py 3.205940 6.114829
+ 9 1 1pz 3.205940 6.114829
+
+ 10 1 1px 1.403870 2.178205
+ 10 1 1py 1.403870 2.178205
+ 10 1 1pz 1.403870 2.178205
+
+ 11 1 1px 0.612763 0.772780
+ 11 1 1py 0.612763 0.772780
+ 11 1 1pz 0.612763 0.772780
+
+ 12 1 1dx2 15.251100 193.725371
+ 12 1 1dxy 15.251100 335.542185
+ 12 1 1dxz 15.251100 335.542185
+ 12 1 1dy2 15.251100 193.725371
+ 12 1 1dyz 15.251100 335.542185
+ 12 1 1dz2 15.251100 193.725371
+
+ 13 1 1dx2 4.520870 23.070021
+ 13 1 1dxy 4.520870 39.958448
+ 13 1 1dxz 4.520870 39.958448
+ 13 1 1dy2 4.520870 23.070021
+ 13 1 1dyz 4.520870 39.958448
+ 13 1 1dz2 4.520870 23.070021
+
+ 14 1 1dx2 1.812210 4.658803
+ 14 1 1dxy 1.812210 8.069284
+ 14 1 1dxz 1.812210 8.069284
+ 14 1 1dy2 1.812210 4.658803
+ 14 1 1dyz 1.812210 8.069284
+ 14 1 1dz2 1.812210 4.658803
+
+ 15 1 1dx2 0.592201 0.658007
+ 15 1 1dxy 0.592201 1.139701
+ 15 1 1dxz 0.592201 1.139701
+ 15 1 1dy2 0.592201 0.658007
+ 15 1 1dyz 0.592201 1.139701
+ 15 1 1dz2 0.592201 0.658007
+
+ 16 1 1fx3 4.221940 37.614611
+ 16 1 1fx2y 4.221940 84.108828
+ 16 1 1fx2z 4.221940 84.108828
+ 16 1 1fxy2 4.221940 84.108828
+ 16 1 1fxyz 4.221940 145.680763
+ 16 1 1fxz2 4.221940 84.108828
+ 16 1 1fy3 4.221940 37.614611
+ 16 1 1fy2z 4.221940 84.108828
+ 16 1 1fyz2 4.221940 84.108828
+ 16 1 1fz3 4.221940 37.614611
+
+ 17 1 1fx3 1.790210 5.457433
+ 17 1 1fx2y 1.790210 12.203191
+ 17 1 1fx2z 1.790210 12.203191
+ 17 1 1fxy2 1.790210 12.203191
+ 17 1 1fxyz 1.790210 21.136547
+ 17 1 1fxz2 1.790210 12.203191
+ 17 1 1fy3 1.790210 5.457433
+ 17 1 1fy2z 1.790210 12.203191
+ 17 1 1fyz2 1.790210 12.203191
+ 17 1 1fz3 1.790210 5.457433
+
+ Potential information for GTH-PBE-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: 8.360253
+ Electronic configuration (s p d ...): 2 4
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.244554 -16.667215 2.487311
+
+ Parameters of the non-local part of the GTH pseudopotential:
+
+ l r(l) h(i,j,l)
+
+ 0 0.220956 18.337458
+ 1 0.211332
+
+ 2. Atomic kind: H Number of atoms: 2
+
+ Orbital Basis Set DZVP-GTH
+
+ Number of orbital shell sets: 3
+ 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 -0.191705
+ 1.805868 -0.285532
+ 0.485253 -0.319237
+
+ 2 1 1s 0.165824 0.185202
+
+ 3 1 2px 0.727000 0.956881
+ 3 1 2py 0.727000 0.956881
+ 3 1 2pz 0.727000 0.956881
+
+ RI Auxiliary Basis Set RI_DZVP-GTH
+
+ Number of orbital shell sets: 6
+ Number of orbital shells: 6
+ Number of primitive Cartesian functions: 6
+ Number of Cartesian basis functions: 15
+ Number of spherical basis functions: 14
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 1s 5.115890 2.424381
+
+ 2 1 1s 1.142965 0.787834
+
+ 3 1 1s 0.291662 0.282859
+
+ 4 1 1px 1.914964 3.211004
+ 4 1 1py 1.914964 3.211004
+ 4 1 1pz 1.914964 3.211004
+
+ 5 1 1px 0.986401 1.401222
+ 5 1 1py 0.986401 1.401222
+ 5 1 1pz 0.986401 1.401222
+
+ 6 1 1dx2 1.172083 2.173136
+ 6 1 1dxy 1.172083 3.763982
+ 6 1 1dxz 1.172083 3.763982
+ 6 1 1dy2 1.172083 2.173136
+ 6 1 1dyz 1.172083 3.763982
+ 6 1 1dz2 1.172083 2.173136
+
+ Potential information for GTH-PBE-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 -4.178900 0.724463
+
+
+ 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: 9
+ - 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 4.000000 4.000000 3.697000 6.00 15.9994
+ 2 2 H 1 4.000000 3.256000 4.303000 1.00 1.0079
+ 3 2 H 1 4.000000 4.744000 4.303000 1.00 1.0079
+
+
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 100
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-07
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: DIRECT_P_MIXING
+ --------------------------------------------------------
+ No outer SCF
+
+ PW_GRID| Information for grid number 1
+ PW_GRID| Grid distributed over 4 processors
+ PW_GRID| Real space group dimensions 4 1
+ PW_GRID| the grid is blocked: NO
+ PW_GRID| Cutoff [a.u.] 50.0
+ 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) 0.2194E-01 Volume (a.u.^3) 3455.1473
+ PW_GRID| Grid span FULLSPACE
+ PW_GRID| Distribution Average Max Min
+ PW_GRID| G-Vectors 39366.0 39366 39366
+ PW_GRID| G-Rays 729.0 729 729
+ PW_GRID| Real Space Points 39366.0 40824 37908
+
+ PW_GRID| Information for grid number 2
+ PW_GRID| Grid distributed over 4 processors
+ PW_GRID| Real space group dimensions 4 1
+ PW_GRID| the grid is blocked: NO
+ PW_GRID| Cutoff [a.u.] 16.7
+ 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) 0.1755 Volume (a.u.^3) 3455.1473
+ PW_GRID| Grid span FULLSPACE
+ PW_GRID| Distribution Average Max Min
+ PW_GRID| G-Vectors 4920.8 4995 4860
+ PW_GRID| G-Rays 182.2 185 180
+ PW_GRID| Real Space Points 4920.8 5103 4374
+
+ PW_GRID| Information for grid number 3
+ PW_GRID| Grid distributed over 4 processors
+ PW_GRID| Real space group dimensions 4 1
+ PW_GRID| the grid is blocked: NO
+ PW_GRID| Cutoff [a.u.] 5.6
+ 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) 0.5924 Volume (a.u.^3) 3455.1473
+ PW_GRID| Grid span FULLSPACE
+ PW_GRID| Distribution Average Max Min
+ PW_GRID| G-Vectors 1458.0 1476 1440
+ PW_GRID| G-Rays 81.0 82 80
+ PW_GRID| Real Space Points 1458.0 1620 1296
+
+ PW_GRID| Information for grid number 4
+ PW_GRID| Grid distributed over 4 processors
+ PW_GRID| Real space group dimensions 4 1
+ PW_GRID| the grid is blocked: NO
+ PW_GRID| Cutoff [a.u.] 1.9
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -4 4 Points: 9
+ PW_GRID| Bounds 2 -4 4 Points: 9
+ PW_GRID| Bounds 3 -4 4 Points: 9
+ PW_GRID| Volume element (a.u.^3) 4.740 Volume (a.u.^3) 3455.1473
+ PW_GRID| Grid span FULLSPACE
+ PW_GRID| Distribution Average Max Min
+ PW_GRID| G-Vectors 182.2 189 180
+ PW_GRID| G-Rays 20.2 21 20
+ PW_GRID| Real Space Points 182.2 243 162
+
+ POISSON| Solver WAVELET
+ POISSON| Wavelet| Scaling function 40
+ POISSON| Periodicity NONE
+
+ RS_GRID| Information for grid number 1
+ 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| Real space fully replicated
+ RS_GRID| Group size 1
+
+ RS_GRID| Information for grid number 2
+ 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| Real space fully replicated
+ RS_GRID| Group size 1
+
+ RS_GRID| Information for grid number 3
+ RS_GRID| Bounds 1 -9 8 Points: 18
+ RS_GRID| Bounds 2 -9 8 Points: 18
+ RS_GRID| Bounds 3 -9 8 Points: 18
+ RS_GRID| Real space fully replicated
+ RS_GRID| Group size 1
+
+ RS_GRID| Information for grid number 4
+ RS_GRID| Bounds 1 -4 4 Points: 9
+ RS_GRID| Bounds 2 -4 4 Points: 9
+ RS_GRID| Bounds 3 -4 4 Points: 9
+ RS_GRID| Real space fully replicated
+ RS_GRID| Group size 1
+
+ DISTRIBUTION OF THE PARTICLES (ROWS)
+ Process row Number of particles Number of matrix rows
+ 0 1 -1
+ 1 2 -1
+ Sum 3 -1
+
+ DISTRIBUTION OF THE PARTICLES (COLUMNS)
+ Process col Number of particles Number of matrix columns
+ 0 1 -1
+ 1 2 -1
+ Sum 3 -1
+
+ RI-RPA| using GPW style
+
+
+ HFX_INFO| Replica ID: 1
+ HFX_INFO| EPS_SCHWARZ: 1.0E-08
+ HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
+ HFX_INFO| EPS_STORAGE_SCALING: 1.0E+00
+ HFX_INFO| NBINS: 64
+ HFX_INFO| BLOCK_SIZE: 1
+ HFX_INFO| FRACTION: 1.0000000000
+ HFX_INFO| Interaction Potential: COULOMB
+ HFX_INFO| Number of periodic shells considered: NONE
+ HFX_INFO| Number of periodic cells considered: NONE
+
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 6
+ Total number of matrix elements: 374
+ Average number of particle pairs: 2
+ Maximum number of particle pairs: 3
+ Average number of matrix element: 94
+ Maximum number of matrix elements: 169
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 6
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 2
+ Maximum number of blocks per CPU: 3
+ Average number of matrix elements per CPU: 104
+ Maximum number of matrix elements per CPU: 179
+
+ 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 1.70413 -14.793345789698
+ 2 2.16868 -14.870618260895
+ 3 0.906615E-01 -15.648270875804
+ 4 0.359483E-02 -15.649583612325
+ 5 0.146564E-02 -15.649585321752
+ 6 0.908874E-03 -15.649585531324
+ 7 0.264500E-04 -15.649585662074
+ 8 0.170152E-06 -15.649585662190
+
+ Energy components [Hartree] Total Energy :: -15.649585662190
+ Band Energy :: -2.989073947205
+ Kinetic Energy :: 11.831250550609
+ Potential Energy :: -27.480836212799
+ Virial (-V/T) :: 2.322733010788
+ Core Energy :: -26.136663577579
+ XC Energy :: -3.154977537462
+ Coulomb Energy :: 13.642055452851
+ Total Pseudopotential Energy :: -38.002788435875
+ Local Pseudopotential Energy :: -39.292420233392
+ Nonlocal Pseudopotential Energy :: 1.289631797517
+ Confinement :: 0.348743076870
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 2.000 -0.862569 -23.471693
+
+ 1 1 4.000 -0.315984 -8.598363
+
+
+ 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 0.147148E-02 -0.421727317871
+ 2 0.157098E-03 -0.421729551161
+ 3 0.196245E-07 -0.421729576905
+
+ Energy components [Hartree] Total Energy :: -0.421729576905
+ Band Energy :: -0.187783985745
+ Kinetic Energy :: 0.476588596328
+ Potential Energy :: -0.898318173233
+ Virial (-V/T) :: 1.884892295272
+ Core Energy :: -0.480162322097
+ XC Energy :: -0.252039893580
+ Coulomb Energy :: 0.310472638772
+ Total Pseudopotential Energy :: -0.973405372468
+ Local Pseudopotential Energy :: -0.973405372468
+ Nonlocal Pseudopotential Energy :: 0.000000000000
+ Confinement :: 0.166544540437
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 1.000 -0.187784 -5.109862
+
+ 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: -7.9996032004 0.0003967996
+ Core density on regular grids: 8.0005078388 0.0005078388
+ Total charge density on r-space grids: 0.0009046384
+ Total charge density g-space grids: 0.0009046384
+
+ 1 P_Mix/Diag. 0.40E+00 0.5 0.40606355 -17.0188543986 -1.70E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9995451202 0.0004548798
+ Core density on regular grids: 8.0005078388 0.0005078388
+ Total charge density on r-space grids: 0.0009627186
+ Total charge density g-space grids: 0.0009627186
+
+ 2 P_Mix/Diag. 0.40E+00 0.1 0.24639576 -17.0796076891 -6.08E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9995614331 0.0004385669
+ Core density on regular grids: 8.0005078388 0.0005078388
+ Total charge density on r-space grids: 0.0009464057
+ Total charge density g-space grids: 0.0009464057
+
+ 3 P_Mix/Diag. 0.40E+00 0.1 0.14674178 -17.1160802813 -3.65E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9995672636 0.0004327364
+ Core density on regular grids: 8.0005078388 0.0005078388
+ Total charge density on r-space grids: 0.0009405752
+ Total charge density g-space grids: 0.0009405752
+
+ 4 P_Mix/Diag. 0.40E+00 0.1 0.08981968 -17.1374991831 -2.14E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9995710250 0.0004289750
+ Core density on regular grids: 8.0005078388 0.0005078388
+ Total charge density on r-space grids: 0.0009368138
+ Total charge density g-space grids: 0.0009368138
+
+ 5 DIIS/Diag. 0.22E-02 0.1 0.05490345 -17.1501848547 -1.27E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9995762028 0.0004237972
+ Core density on regular grids: 8.0005078388 0.0005078388
+ Total charge density on r-space grids: 0.0009316360
+ Total charge density g-space grids: 0.0009316360
+
+ 6 DIIS/Diag. 0.12E-02 0.1 0.00001961 -17.1690009628 -1.88E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9995762024 0.0004237976
+ Core density on regular grids: 8.0005078388 0.0005078388
+ Total charge density on r-space grids: 0.0009316364
+ Total charge density g-space grids: 0.0009316364
+
+ 7 DIIS/Diag. 0.12E-02 0.1 0.00224206 -17.1690009419 2.09E-08
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9995757391 0.0004242609
+ Core density on regular grids: 8.0005078388 0.0005078388
+ Total charge density on r-space grids: 0.0009320997
+ Total charge density g-space grids: 0.0009320997
+
+ 8 DIIS/Diag. 0.13E-02 0.1 0.00061265 -17.1690010512 -1.09E-07
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9995760612 0.0004239388
+ Core density on regular grids: 8.0005078388 0.0005078388
+ Total charge density on r-space grids: 0.0009317776
+ Total charge density g-space grids: 0.0009317776
+
+ 9 DIIS/Diag. 0.93E-04 0.1 0.00006361 -17.1690017843 -7.33E-07
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9995760698 0.0004239302
+ Core density on regular grids: 8.0005078388 0.0005078388
+ Total charge density on r-space grids: 0.0009317690
+ Total charge density g-space grids: 0.0009317690
+
+ 10 DIIS/Diag. 0.28E-05 0.1 0.00000193 -17.1690017891 -4.76E-09
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9995760701 0.0004239299
+ Core density on regular grids: 8.0005078388 0.0005078388
+ Total charge density on r-space grids: 0.0009317687
+ Total charge density g-space grids: 0.0009317687
+
+ 11 DIIS/Diag. 0.10E-05 0.1 0.00000038 -17.1690017891 -3.55E-12
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9995760702 0.0004239298
+ Core density on regular grids: 8.0005078388 0.0005078388
+ Total charge density on r-space grids: 0.0009317686
+ Total charge density g-space grids: 0.0009317686
+
+ 12 DIIS/Diag. 0.14E-06 0.1 0.00000018 -17.1690017891 -2.27E-13
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9995760702 0.0004239298
+ Core density on regular grids: 8.0005078388 0.0005078388
+ Total charge density on r-space grids: 0.0009317685
+ Total charge density g-space grids: 0.0009317685
+
+ 13 DIIS/Diag. 0.26E-06 0.1 0.00000011 -17.1690017891 3.20E-14
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9995760702 0.0004239298
+ Core density on regular grids: 8.0005078388 0.0005078388
+ Total charge density on r-space grids: 0.0009317686
+ Total charge density g-space grids: 0.0009317686
+
+ 14 DIIS/Diag. 0.68E-07 0.1 0.00000001 -17.1690017891 -1.78E-14
+
+ *** SCF run converged in 14 steps ***
+
+
+ Electronic density on regular grids: -7.9995760702 0.0004239298
+ Core density on regular grids: 8.0005078388 0.0005078388
+ Total charge density on r-space grids: 0.0009317686
+ Total charge density g-space grids: 0.0009317686
+
+ Overlap energy of the core charge distribution: 0.00000006273741
+ Self energy of the core charge distribution: -44.34715499673765
+ Core Hamiltonian energy: 12.94802073285952
+ Hartree energy: 18.48292281353975
+ Exchange-correlation energy: -4.25279040146157
+
+ Total energy: -17.16900178906253
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.373557 -0.373557
+ 2 H 2 0.813222 0.186778
+ 3 H 2 0.813221 0.186779
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.538 -0.538
+ 2 H 2 1.000 0.731 0.269
+ 3 H 2 1.000 0.731 0.269
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+
+ RI-RPA section
+ --------------
+
+ Used number of processes per group: 1
+ Maximum allowed memory usage per MPI processes: 200.00 MB
+ GPW_INFO| Density cutoff [a.u.]: 50.0
+ GPW_INFO| Relative density cutoff [a.u.]: 10.0
+
+ *** 14:22:11 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** XZ-planeps_wavelet_methods.F line 250 ***
+
+
+ *** 14:22:11 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** XY-planeps_wavelet_methods.F line 275 ***
+
+
+ *** 14:22:12 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** YZ-planeps_wavelet_methods.F line 263 ***
+
+ RI_INFO| Cholesky decomposition group size: 1
+ RI_INFO| Occupied basis set size: 4
+ RI_INFO| Virtual basis set size: 19
+ RI_INFO| Auxiliary basis set size: 83
+ RI_INFO| Total memory for (ia|K) integrals: 0.05 MB
+
+ *** 14:22:12 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** XY-planeps_wavelet_methods.F line 275 ***
+
+
+ *** 14:22:13 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** XZ-planeps_wavelet_methods.F line 250 ***
+
+
+ *** 14:22:13 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** YZ-planeps_wavelet_methods.F line 263 ***
+
+
+ *** 14:22:13 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** XY-planeps_wavelet_methods.F line 275 ***
+
+
+ *** 14:22:13 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** XZ-planeps_wavelet_methods.F line 250 ***
+
+
+ *** 14:22:13 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** YZ-planeps_wavelet_methods.F line 263 ***
+
+
+ *** 14:22:13 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** XY-planeps_wavelet_methods.F line 275 ***
+
+
+ *** 14:22:14 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** XZ-planeps_wavelet_methods.F line 250 ***
+
+
+ *** 14:22:14 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** XY-planeps_wavelet_methods.F line 275 ***
+
+
+ *** 14:22:14 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** YZ-planeps_wavelet_methods.F line 263 ***
+
+
+ *** 14:22:14 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** XZ-planeps_wavelet_methods.F line 250 ***
+
+
+ *** 14:22:14 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** XY-planeps_wavelet_methods.F line 275 ***
+
+
+ *** 14:22:14 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** XY-planeps_wavelet_methods.F line 275 ***
+
+
+ *** 14:22:14 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** YZ-planeps_wavelet_methods.F line 263 ***
+
+
+ *** 14:22:14 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***
+ *** :: Density hits the upper boundary of the system in ***
+ *** XY-planeps_wavelet_methods.F line 275 ***
+
+ RI_INFO| Minimum required memory per MPI process: 0.02 MB
+ RI_INFO| Available memory per MPI process: 93.00 MB
+ RI_INFO| Group size for frequency integration: 1
+ INTEG_INFO| Clenshaw-Curtius quadrature
+ INTEG_INFO| Number of integration points: 40
+ INTEG_INFO| Number of integration points per RPA group: 10
+ MATRIX_INFO| Number row processes: 1
+ MATRIX_INFO| Number column processes: 1
+ MATRIX_INFO| Row block size: 38
+ MATRIX_INFO| Column block size: 41
+ INTEG_INFO| Scaling parameter: 1.00000
+ PERFORMANCE| PDGEMM flop rate (Gflops / MPI rank): 0.10
+
+ Total RI-RPA Time= 5.789208
+ RI-RPA energy = -0.30156256273937
+
+
+ HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 107
+ HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583919
+ HFX_MEM_INFO| Number of sph. ERI's calculated: 89381
+ HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381
+ HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
+ HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
+ HFX_MEM_INFO| Total memory consumption ERI's RAM [MB's]: 1
+ HFX_MEM_INFO| Whereof max-vals [MB's]: 1
+ HFX_MEM_INFO| Total compression factor ERI's RAM: 3.80
+ HFX_MEM_INFO| Total memory consumption ERI's disk [MB's]: 0
+ HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
+ HFX_MEM_INFO| Size of density/Fock matrix [MB's]: 0
+ HFX_MEM_INFO| Size of buffers [MB's]: 0
+ HFX_MEM_INFO| Est. max. program size after HFX [MB's]: 107
+
+ Total EXX Time= 0.117186
+ EXX energy = -3.94235058959399
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.160124539934316
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 554 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 1080 0 0.0
+ flops 5 x 13 x 4 7280 0 0.0
+ flops 13 x 5 x 4 7280 0 0.0
+ flops 5 x 5 x 4 8400 0 0.0
+ flops 13 x 13 x 4 18928 0 0.0
+ flops 5 x 4 x 5 66400 0 0.0
+ flops 13 x 4 x 5 86320 0 0.0
+ flops 5 x 4 x 13 86320 0 0.0
+ flops 13 x 4 x 13 112216 0 0.0
+ flops 4 x 19 x 5 126160 0 0.0
+ flops 4 x 19 x 13 164008 0 0.0
+ flops total 683312 0 0.0
+ marketing flops 700560
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 10791 cutoff [a.u.] 50.00
+ count for grid 2: 1801 cutoff [a.u.] 16.67
+ count for grid 3: 310 cutoff [a.u.] 5.56
+ count for grid 4: 32 cutoff [a.u.] 1.85
+ total gridlevel count : 12934
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 10 0.000
+ MP_Bcast 105 0.014 2676708. 20804.30
+ MP_Allreduce 438 0.079 425. 2.35
+ MP_Sync 17 0.001
+ MP_Alltoall 987 0.517 770627. 1470.23
+ MP_SendRecv 6 0.000 573. 28.22
+ MP_ISendRecv 369 0.001 98145. 36114.34
+ MP_Wait 1836 0.045
+ MP_comm_split 8 0.035
+ MP_ISend 504 0.001 1751. 800.34
+ MP_IRecv 504 0.000 1704. 3248.50
+ MP_Memory 1176 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
+
+
+ Del Ben, M; Hutter, J; VandeVondele, J.
+ JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (6), 2654-2671 (2013).
+ Electron Correlation in the Condensed Phase from a Resolution of
+ Identity Approach Based on the Gaussian and Plane Waves Scheme.
+ http://dx.doi.org/10.1021/ct4002202
+
+
+ Del Ben, M; Hutter, J; VandeVondele, J.
+ JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (11), 4177-4188 (2012).
+ Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase:
+ An Efficient and Massively Parallel Gaussian and Plane Waves Approach.
+ http://dx.doi.org/10.1021/ct300531w
+
+
+ Guidon, M; Hutter, J; VandeVondele, J.
+ JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009).
+ Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using
+ Gaussian Basis Sets.
+ http://dx.doi.org/10.1021/ct900494g
+
+
+ Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J.
+ JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008).
+ Ab initio molecular dynamics using hybrid density functionals.
+ http://dx.doi.org/10.1063/1.2931945
+
+
+ Genovese, L; Deutsch, T; Goedecker, S.
+ JOURNAL OF CHEMICAL PHYSICS, 127 (5), 054704 (2007).
+ Efficient and accurate three-dimensional Poisson solver for surface
+ problems.
+ http://dx.doi.org/10.1063/1.2754685
+
+
+ Genovese, L; Deutsch, T; Neelov, A; Goedecker, S; Beylkin, G.
+ JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074105 (2006).
+ Efficient solution of Poisson's equation with free boundary conditions.
+ http://dx.doi.org/10.1063/1.2335442
+
+
+ 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
+
+
+ Perdew, JP; Burke, K; Ernzerhof, M.
+ PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
+ Generalized gradient approximation made simple.
+ http://dx.doi.org/10.1103/PhysRevLett.77.3865
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.002 0.003 8.220 8.221
+ qs_energies_scf 1 2.0 0.000 0.000 8.129 8.129
+ mp2_main 1 3.0 0.002 0.002 5.910 5.910
+ mp2_gpw_main 1 4.0 0.001 0.001 5.789 5.789
+ mp2_ri_gpw_compute_in 1 5.0 0.005 0.007 5.632 5.681
+ fft_wrap_pw1pw2 819 9.3 0.012 0.012 4.121 4.246
+ fft_wrap_pw1pw2_50 480 10.2 0.292 0.300 3.951 4.064
+ pw_poisson_solve 56 8.4 0.227 0.235 3.589 3.738
+ calculate_Lmin1 1 6.0 0.205 0.428 3.032 3.032
+ calculate_Lmin1_loop_lm 1 7.0 0.015 0.016 2.827 3.031
+ mp2_ri_gpw_compute_in_loop 1 6.0 0.000 0.000 2.593 2.643
+ calculate_Lmin1_pot_lm 21 8.0 0.011 0.013 2.282 2.454
+ scf_env_do_scf 1 3.0 0.000 0.000 2.162 2.162
+ scf_env_do_scf_inner_loop 14 4.0 0.001 0.003 2.162 2.162
+ fft3d_s 548 11.1 1.890 1.970 1.917 1.998
+ qs_ks_update_qs_env 14 5.0 0.000 0.000 1.874 1.890
+ rebuild_ks_matrix 14 6.0 0.000 0.000 1.868 1.883
+ qs_ks_build_kohn_sham_matrix 14 7.0 0.003 0.004 1.868 1.883
+ mp2_ri_gpw_compute_in_pot 21 7.0 0.012 0.013 1.685 1.729
+ ps_wavelet_solve 56 9.4 1.457 1.529 1.495 1.568
+ calculate_wavefunction 42 7.5 0.024 0.025 1.069 1.106
+ ps_wavelet_create 2 9.5 0.000 0.000 0.830 0.960
+ RS_z_slice_distribution 2 10.5 0.830 0.960 0.830 0.960
+ fft3d_ps 272 11.6 0.411 0.444 0.814 0.903
+ qs_vxc_create 14 8.0 0.000 0.000 0.880 0.884
+ xc_vxc_pw_create 14 9.0 0.013 0.015 0.879 0.883
+ potential_pw2rs 56 9.3 0.003 0.003 0.675 0.700
+ pw_gather_s 295 10.8 0.579 0.605 0.579 0.605
+ xc_rho_set_and_dset_create 14 10.0 0.023 0.028 0.467 0.551
+ integrate_v_rspace 35 8.4 0.076 0.092 0.492 0.517
+ mp2_ri_gpw_compute_in_int 21 7.0 0.000 0.000 0.345 0.355
+ pw_scatter_s 252 11.4 0.339 0.351 0.339 0.351
+ yz_to_x 131 12.1 0.214 0.306 0.214 0.306
+ qs_rho_update_rho 15 5.0 0.000 0.000 0.271 0.271
+ calculate_rho_elec 15 6.0 0.024 0.032 0.271 0.271
+ xc_functional_eval 14 11.0 0.000 0.000 0.165 0.246
+ pbe_lda_eval 14 12.0 0.165 0.246 0.165 0.246
+ density_rs2pw 15 7.0 0.000 0.000 0.235 0.239
+ x_to_yz 141 13.1 0.186 0.212 0.186 0.212
+ sum_up_and_integrate 14 8.0 0.003 0.003 0.151 0.166
+ rs_pw_transfer 455 9.3 0.004 0.004 0.133 0.139
+ fft_wrap_pw1pw2_20 113 10.3 0.008 0.008 0.118 0.128
+ calculate_exx 1 4.0 0.000 0.000 0.117 0.117
+ integrate_four_center 1 5.0 0.003 0.004 0.117 0.117
+ pw_gather_p 131 11.1 0.081 0.101 0.081 0.101
+ pw_env_rebuild 2 5.5 0.003 0.004 0.094 0.096
+ rpa_ri_compute_en 1 5.0 0.049 0.080 0.063 0.094
+ pw_scatter_p 141 12.1 0.078 0.093 0.078 0.093
+ cp2k_distribution_to_z_slices 56 9.4 0.091 0.092 0.091 0.092
+ quickstep_create_force_env 1 2.0 0.001 0.001 0.087 0.087
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-06-14 14:22:15.187
+ ***** ** *** *** ** PROGRAM RAN ON lenovo700
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 11459
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/electronic_structure_method
+ /rpa
diff --git a/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p1-1.out b/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p1-1.out
new file mode 100644
index 0000000000000000000000000000000000000000..1642bc4d9fa972b123b6198340e779804cc73063
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p1-1.out
@@ -0,0 +1,22 @@
+
+
+ NONBONDED NEIGHBOR LISTS IN angstrom (PROCESS 1)
+ Atom-A X Y Z Atom-B X Y Z Cell(i,j,k) Distance ONFO VDW-scale EI-scale
+ 7 1.357674 -1.357674 -1.357674 1 0.000000 0.000000 0.000000 0 0 0 2.3516
+ 5 -1.357674 1.357674 -1.357674 1 0.000000 0.000000 0.000000 0 0 0 2.3516
+ 8 -1.357674 -1.357674 1.357674 1 0.000000 0.000000 0.000000 0 0 0 2.3516
+ 6 1.357674 1.357674 1.357674 1 0.000000 0.000000 0.000000 0 0 0 2.3516
+ 6 1.357674 1.357674 1.357674 2 0.000000 2.715349 2.715349 0 0 0 2.3516
+ 6 1.357674 1.357674 1.357674 3 2.715349 2.715349 0.000000 0 0 0 2.3516
+ 6 1.357674 1.357674 1.357674 4 2.715349 0.000000 2.715349 0 0 0 2.3516
+ 7 1.357674 -1.357674 -1.357674 3 2.715349 2.715349 0.000000 0 -1 0 2.3516
+ 5 -1.357674 1.357674 -1.357674 3 2.715349 2.715349 0.000000 -1 0 0 2.3516
+ 8 -1.357674 -1.357674 1.357674 4 2.715349 0.000000 2.715349 -1 0 0 2.3516
+ 2 0.000000 2.715349 2.715349 8 -1.357674 -1.357674 1.357674 0 1 0 2.3516
+ 3 2.715349 2.715349 0.000000 8 -1.357674 -1.357674 1.357674 1 1 0 2.3516
+ 4 2.715349 0.000000 2.715349 7 1.357674 -1.357674 -1.357674 0 0 1 2.3516
+ 2 0.000000 2.715349 2.715349 5 -1.357674 1.357674 -1.357674 0 0 1 2.3516
+ 4 2.715349 0.000000 2.715349 5 -1.357674 1.357674 -1.357674 1 0 1 2.3516
+ 2 0.000000 2.715349 2.715349 7 1.357674 -1.357674 -1.357674 0 1 1 2.3516
+
+ Total number of neighbor interactions for process 1: 16
diff --git a/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p2-1.out b/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p2-1.out
new file mode 100644
index 0000000000000000000000000000000000000000..aedd70aa7f52ed5c32c402af963ea0b950666a24
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p2-1.out
@@ -0,0 +1,22 @@
+
+
+ NONBONDED NEIGHBOR LISTS IN angstrom (PROCESS 2)
+ Atom-A X Y Z Atom-B X Y Z Cell(i,j,k) Distance ONFO VDW-scale EI-scale
+ 7 1.357674 -1.357674 -1.357674 1 0.000000 0.000000 0.000000 0 0 0 2.3516
+ 5 -1.357674 1.357674 -1.357674 1 0.000000 0.000000 0.000000 0 0 0 2.3516
+ 8 -1.357674 -1.357674 1.357674 1 0.000000 0.000000 0.000000 0 0 0 2.3516
+ 6 1.357674 1.357674 1.357674 1 0.000000 0.000000 0.000000 0 0 0 2.3516
+ 6 1.357674 1.357674 1.357674 2 0.000000 2.715349 2.715349 0 0 0 2.3516
+ 6 1.357674 1.357674 1.357674 3 2.715349 2.715349 0.000000 0 0 0 2.3516
+ 6 1.357674 1.357674 1.357674 4 2.715349 0.000000 2.715349 0 0 0 2.3516
+ 7 1.357674 -1.357674 -1.357674 3 2.715349 2.715349 0.000000 0 -1 0 2.3516
+ 5 -1.357674 1.357674 -1.357674 3 2.715349 2.715349 0.000000 -1 0 0 2.3516
+ 8 -1.357674 -1.357674 1.357674 4 2.715349 0.000000 2.715349 -1 0 0 2.3516
+ 2 0.000000 2.715349 2.715349 8 -1.357674 -1.357674 1.357674 0 1 0 2.3516
+ 3 2.715349 2.715349 0.000000 8 -1.357674 -1.357674 1.357674 1 1 0 2.3516
+ 4 2.715349 0.000000 2.715349 7 1.357674 -1.357674 -1.357674 0 0 1 2.3516
+ 2 0.000000 2.715349 2.715349 5 -1.357674 1.357674 -1.357674 0 0 1 2.3516
+ 4 2.715349 0.000000 2.715349 5 -1.357674 1.357674 -1.357674 1 0 1 2.3516
+ 2 0.000000 2.715349 2.715349 7 1.357674 -1.357674 -1.357674 0 1 1 2.3516
+
+ Total number of neighbor interactions for process 2: 16
diff --git a/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p3-1.out b/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p3-1.out
new file mode 100644
index 0000000000000000000000000000000000000000..fcff35938eba75c8cf95f6515ff38a177ad4a701
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p3-1.out
@@ -0,0 +1,22 @@
+
+
+ NONBONDED NEIGHBOR LISTS IN angstrom (PROCESS 3)
+ Atom-A X Y Z Atom-B X Y Z Cell(i,j,k) Distance ONFO VDW-scale EI-scale
+ 7 1.357674 -1.357674 -1.357674 1 0.000000 0.000000 0.000000 0 0 0 2.3516
+ 5 -1.357674 1.357674 -1.357674 1 0.000000 0.000000 0.000000 0 0 0 2.3516
+ 8 -1.357674 -1.357674 1.357674 1 0.000000 0.000000 0.000000 0 0 0 2.3516
+ 6 1.357674 1.357674 1.357674 1 0.000000 0.000000 0.000000 0 0 0 2.3516
+ 6 1.357674 1.357674 1.357674 2 0.000000 2.715349 2.715349 0 0 0 2.3516
+ 6 1.357674 1.357674 1.357674 3 2.715349 2.715349 0.000000 0 0 0 2.3516
+ 6 1.357674 1.357674 1.357674 4 2.715349 0.000000 2.715349 0 0 0 2.3516
+ 7 1.357674 -1.357674 -1.357674 3 2.715349 2.715349 0.000000 0 -1 0 2.3516
+ 5 -1.357674 1.357674 -1.357674 3 2.715349 2.715349 0.000000 -1 0 0 2.3516
+ 8 -1.357674 -1.357674 1.357674 4 2.715349 0.000000 2.715349 -1 0 0 2.3516
+ 2 0.000000 2.715349 2.715349 8 -1.357674 -1.357674 1.357674 0 1 0 2.3516
+ 3 2.715349 2.715349 0.000000 8 -1.357674 -1.357674 1.357674 1 1 0 2.3516
+ 4 2.715349 0.000000 2.715349 7 1.357674 -1.357674 -1.357674 0 0 1 2.3516
+ 2 0.000000 2.715349 2.715349 5 -1.357674 1.357674 -1.357674 0 0 1 2.3516
+ 4 2.715349 0.000000 2.715349 5 -1.357674 1.357674 -1.357674 1 0 1 2.3516
+ 2 0.000000 2.715349 2.715349 7 1.357674 -1.357674 -1.357674 0 1 1 2.3516
+
+ Total number of neighbor interactions for process 3: 16
diff --git a/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p1.out b/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p1.out
new file mode 100644
index 0000000000000000000000000000000000000000..2e7c2b1bb9db67e9906fb5e895544b49be8cef3a
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p1.out
@@ -0,0 +1,46 @@
+
+ *** Local logger file of MPI task 1 in communicator 0 ***
+ *** PID = 10798
+ *** Hostname = lenovo700
+
+ ===== Routine Calling Stack =====
+
+ 4 distribute_molecules_1d
+ 3 qs_init_subsys
+ 2 quickstep_create_force_env
+ 1 CP2K
+
+ Process Kind Local molecules (global indices)
+ 1 1
+ 2 2
+ 3
+ 4
+ 5
+ 6 6
+ 7
+ 8
+
+ Process Kind Local particles (global indices)
+ 1 1 2 6
+
+ <distribution_2d> { id_nr= 1 ref_count= 1,
+ n_row_distribution= 8,
+ row_distribution= ( 0, 1, 1, 0, 0, 1, 1, 0,),
+ n_col_distribution= 8,
+ col_distribution= ( 0, 1, 1, 0, 0, 1, 1, 0,),
+ n_local_rows= ( 4,),
+ local_rows=(
+( 1, 4, 5, 8 )
+ ),
+ n_local_cols= ( 4,),
+ local_cols=(
+( 2, 3, 6, 7 )
+ ),
+ blacs_env= group= 0, ref_count= 5,
+ mepos=( 0, 1),
+ num_pe=( 2, 2),
+ blacs2mpi= 0 1
+ 2 3
+ para_env=<cp_para_env id= 0>,
+ my_pid= 1, n_pid= 4 }
+ }
diff --git a/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p2.out b/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p2.out
new file mode 100644
index 0000000000000000000000000000000000000000..db35d1bc6053aefcb7e269431703798a1355c014
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p2.out
@@ -0,0 +1,46 @@
+
+ *** Local logger file of MPI task 2 in communicator 0 ***
+ *** PID = 10799
+ *** Hostname = lenovo700
+
+ ===== Routine Calling Stack =====
+
+ 4 distribute_molecules_1d
+ 3 qs_init_subsys
+ 2 quickstep_create_force_env
+ 1 CP2K
+
+ Process Kind Local molecules (global indices)
+ 2 1
+ 2
+ 3
+ 4 4
+ 5 5
+ 6
+ 7
+ 8
+
+ Process Kind Local particles (global indices)
+ 2 1 4 5
+
+ <distribution_2d> { id_nr= 1 ref_count= 1,
+ n_row_distribution= 8,
+ row_distribution= ( 0, 1, 1, 0, 0, 1, 1, 0,),
+ n_col_distribution= 8,
+ col_distribution= ( 0, 1, 1, 0, 0, 1, 1, 0,),
+ n_local_rows= ( 4,),
+ local_rows=(
+( 2, 3, 6, 7 )
+ ),
+ n_local_cols= ( 4,),
+ local_cols=(
+( 1, 4, 5, 8 )
+ ),
+ blacs_env= group= 0, ref_count= 5,
+ mepos=( 1, 0),
+ num_pe=( 2, 2),
+ blacs2mpi= 0 1
+ 2 3
+ para_env=<cp_para_env id= 0>,
+ my_pid= 2, n_pid= 4 }
+ }
diff --git a/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p3.out b/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p3.out
new file mode 100644
index 0000000000000000000000000000000000000000..2dad30a7bba83365cb241c587abd10ee370b2fbe
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p3.out
@@ -0,0 +1,46 @@
+
+ *** Local logger file of MPI task 3 in communicator 0 ***
+ *** PID = 10800
+ *** Hostname = lenovo700
+
+ ===== Routine Calling Stack =====
+
+ 4 distribute_molecules_1d
+ 3 qs_init_subsys
+ 2 quickstep_create_force_env
+ 1 CP2K
+
+ Process Kind Local molecules (global indices)
+ 3 1
+ 2
+ 3 3
+ 4
+ 5
+ 6
+ 7
+ 8 8
+
+ Process Kind Local particles (global indices)
+ 3 1 3 8
+
+ <distribution_2d> { id_nr= 1 ref_count= 1,
+ n_row_distribution= 8,
+ row_distribution= ( 0, 1, 1, 0, 0, 1, 1, 0,),
+ n_col_distribution= 8,
+ col_distribution= ( 0, 1, 1, 0, 0, 1, 1, 0,),
+ n_local_rows= ( 4,),
+ local_rows=(
+( 2, 3, 6, 7 )
+ ),
+ n_local_cols= ( 4,),
+ local_cols=(
+( 2, 3, 6, 7 )
+ ),
+ blacs_env= group= 0, ref_count= 5,
+ mepos=( 1, 1),
+ num_pe=( 2, 2),
+ blacs2mpi= 0 1
+ 2 3
+ para_env=<cp_para_env id= 0>,
+ my_pid= 3, n_pid= 4 }
+ }
diff --git a/test/unittests/cp2k_2.6.2/energy_force/si_bulk8.inp b/test/unittests/cp2k_2.6.2/energy_force/si_bulk8.inp
index 853689bb6def613e24742ffebaef612820146787..1c219f7b70e241998f01deb92f27538049bd1994 100644
--- a/test/unittests/cp2k_2.6.2/energy_force/si_bulk8.inp
+++ b/test/unittests/cp2k_2.6.2/energy_force/si_bulk8.inp
@@ -5,7 +5,7 @@
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
- STRESS_TENSOR NUMERICAL
+ STRESS_TENSOR ANALYTICAL
&SUBSYS
&KIND Si
ELEMENT Si
diff --git a/test/unittests/cp2k_2.6.2/energy_force/unittest.out b/test/unittests/cp2k_2.6.2/energy_force/unittest.out
index a2a4bd56503903084a990d558b7592f24b8476be..c9398b966a058b002763712522195ee0fffdc09e 100644
--- a/test/unittests/cp2k_2.6.2/energy_force/unittest.out
+++ b/test/unittests/cp2k_2.6.2/energy_force/unittest.out
@@ -9,10 +9,10 @@
DBCSR| Communication thread load 87
- **** **** ****** ** PROGRAM STARTED AT 2016-05-09 15:28:27.187
- ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ **** **** ****** ** PROGRAM STARTED AT 2016-06-14 14:10:11.104
+ ***** ** *** *** ** PROGRAM STARTED ON lenovo700
** **** ****** PROGRAM STARTED BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 11416
+ ***** ** ** ** ** PROGRAM PROCESS ID 10797
**** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
ab-base/parsers/cp2k/test/unittests/c
p2k_2.6.2/energy_force
@@ -20,8 +20,8 @@
CP2K| version string: CP2K version 2.6.2
CP2K| source code revision number: svn:15893
CP2K| is freely available from http://www.cp2k.org/
- CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
- CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled 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 si_bulk8.inp
@@ -39,19 +39,19 @@
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level HIGH
- GLOBAL| Total number of message passing processes 1
+ GLOBAL| Total number of message passing processes 4
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
- MEMORY| MemTotal 8070380 8070380 8070380 8070380
- MEMORY| MemFree 2370516 2370516 2370516 2370516
- MEMORY| Buffers 949892 949892 949892 949892
- MEMORY| Cached 2297496 2297496 2297496 2297496
- MEMORY| Slab 500268 500268 500268 500268
- MEMORY| SReclaimable 460476 460476 460476 460476
- MEMORY| MemLikelyFree 6078380 6078380 6078380 6078380
+ MEMORY| MemTotal 7962020 7962020 7962020 7962020
+ MEMORY| MemFree 3083156 3083156 3083156 3083156
+ MEMORY| Buffers 294008 294008 294008 294008
+ MEMORY| Cached 2139256 2139256 2139256 2139256
+ MEMORY| Slab 344184 344184 344184 344184
+ MEMORY| SReclaimable 293324 293324 293324 293324
+ MEMORY| MemLikelyFree 5809744 5809744 5809744 5809744
*** Fundamental physical constants (SI units) ***
@@ -207,25 +207,31 @@
RADII: ONE CENTER PROJECTORS in angstrom Kind Label Radius
DISTRIBUTION OF THE MOLECULES Process Number of molecules
- 0 8
+ 0 2
+ 1 2
+ 2 2
+ 3 2
Sum 8
Process Kind Local molecules (global indices)
0 1 1
- 2 2
- 3 3
- 4 4
- 5 5
- 6 6
+ 2
+ 3
+ 4
+ 5
+ 6
7 7
- 8 8
+ 8
DISTRIBUTION OF THE PARTICLES Process Number of particles
- 0 8
+ 0 2
+ 1 2
+ 2 2
+ 3 2
Sum 8
Process Kind Local particles (global indices)
- 0 1 1 2 3 4 5 6 7 8
+ 0 1 1 7
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
@@ -405,6 +411,9 @@
No outer SCF
PW_GRID| Information for grid number 1
+ PW_GRID| Grid distributed over 4 processors
+ PW_GRID| Real space group dimensions 4 1
+ PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 150.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -30 29 Points: 60
@@ -412,8 +421,15 @@
PW_GRID| Bounds 3 -30 29 Points: 60
PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
PW_GRID| Grid span FULLSPACE
+ PW_GRID| Distribution Average Max Min
+ PW_GRID| G-Vectors 54000.0 54000 54000
+ PW_GRID| G-Rays 900.0 900 900
+ PW_GRID| Real Space Points 54000.0 54000 54000
PW_GRID| Information for grid number 2
+ PW_GRID| Grid distributed over 4 processors
+ PW_GRID| Real space group dimensions 4 1
+ PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 50.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -18 17 Points: 36
@@ -421,8 +437,15 @@
PW_GRID| Bounds 3 -18 17 Points: 36
PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
PW_GRID| Grid span FULLSPACE
+ PW_GRID| Distribution Average Max Min
+ PW_GRID| G-Vectors 11664.0 11772 11592
+ PW_GRID| G-Rays 324.0 327 322
+ PW_GRID| Real Space Points 11664.0 11664 11664
PW_GRID| Information for grid number 3
+ PW_GRID| Grid distributed over 4 processors
+ PW_GRID| Real space group dimensions 4 1
+ PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 16.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -10 9 Points: 20
@@ -430,8 +453,15 @@
PW_GRID| Bounds 3 -10 9 Points: 20
PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
PW_GRID| Grid span FULLSPACE
+ PW_GRID| Distribution Average Max Min
+ PW_GRID| G-Vectors 2000.0 2060 1960
+ PW_GRID| G-Rays 100.0 103 98
+ PW_GRID| Real Space Points 2000.0 2000 2000
PW_GRID| Information for grid number 4
+ PW_GRID| Grid distributed over 4 processors
+ PW_GRID| Real space group dimensions 4 1
+ PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 5.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -6 5 Points: 12
@@ -439,6 +469,10 @@
PW_GRID| Bounds 3 -6 5 Points: 12
PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
PW_GRID| Grid span FULLSPACE
+ PW_GRID| Distribution Average Max Min
+ PW_GRID| G-Vectors 432.0 468 408
+ PW_GRID| G-Rays 36.0 39 34
+ PW_GRID| Real Space Points 432.0 432 432
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
@@ -447,71 +481,80 @@
RS_GRID| Bounds 1 -30 29 Points: 60
RS_GRID| Bounds 2 -30 29 Points: 60
RS_GRID| Bounds 3 -30 29 Points: 60
+ RS_GRID| Real space fully replicated
+ RS_GRID| Group size 1
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -18 17 Points: 36
RS_GRID| Bounds 2 -18 17 Points: 36
RS_GRID| Bounds 3 -18 17 Points: 36
+ RS_GRID| Real space fully replicated
+ RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -10 9 Points: 20
RS_GRID| Bounds 2 -10 9 Points: 20
RS_GRID| Bounds 3 -10 9 Points: 20
+ RS_GRID| Real space fully replicated
+ RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -6 5 Points: 12
RS_GRID| Bounds 2 -6 5 Points: 12
RS_GRID| Bounds 3 -6 5 Points: 12
+ RS_GRID| Real space fully replicated
+ RS_GRID| Group size 1
DISTRIBUTION OF THE PARTICLES (ROWS)
Process row Number of particles Number of matrix rows
- 0 8 -1
+ 0 4 -1
+ 1 4 -1
Sum 8 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
- 0 8 -1
+ 0 4 -1
+ 1 4 -1
Sum 8 -1
<distribution_2d> { id_nr= 1 ref_count= 1,
n_row_distribution= 8,
- row_distribution= ( 0, 0, 0, 0, 0, 0, 0, 0,),
+ row_distribution= ( 0, 1, 1, 0, 0, 1, 1, 0,),
n_col_distribution= 8,
- col_distribution= ( 0, 0, 0, 0, 0, 0, 0, 0,),
- n_local_rows= ( 8,),
+ col_distribution= ( 0, 1, 1, 0, 0, 1, 1, 0,),
+ n_local_rows= ( 4,),
local_rows=(
-( 1, 2, 3, 4, 5,
- 6, 7, 8 )
+( 1, 4, 5, 8 )
),
- n_local_cols= ( 8,),
+ n_local_cols= ( 4,),
local_cols=(
-( 1, 2, 3, 4, 5,
- 6, 7, 8 )
+( 1, 4, 5, 8 )
),
blacs_env= group= 0, ref_count= 5,
mepos=( 0, 0),
- num_pe=( 1, 1),
- blacs2mpi= 0
+ num_pe=( 2, 2),
+ blacs2mpi= 0 1
+ 2 3
para_env=<cp_para_env id= 0>,
- my_pid= 0, n_pid= 1 }
+ my_pid= 0, n_pid= 4 }
}
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 2952
Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
+ Average number of particle pairs: 738
+ Maximum number of particle pairs: 820
+ Average number of matrix element: 124722
+ Maximum number of matrix elements: 138580
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 36
Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
+ Average number of blocks per CPU: 9
+ Maximum number of blocks per CPU: 10
+ Average number of matrix elements per CPU: 1531
+ Maximum number of matrix elements per CPU: 1700
Initializing the DDAPC Environment
@@ -592,7 +635,7 @@
Coulomb (electron-electron) energy: 1.8994070931
Maximum deviation from MO S-orthonormality 0.1000E+01
Minimum/Maximum MO magnitude 0.0000E+00 0.0000E+00
- 1 NoMix/Diag. 0.40E+00 0.9 0.75558724 -32.2320848878 -3.22E+01
+ 1 NoMix/Diag. 0.40E+00 0.2 0.75558724 -32.2320848878 -3.22E+01
Trace(PS): 32.0000000000
Electronic density on regular grids: -31.9999999956 0.0000000044
@@ -605,9 +648,9 @@
Hartree energy: 42.1175796106
Exchange-correlation energy: -9.5429219531
Coulomb (electron-electron) energy: 2.1318687193
- Maximum deviation from MO S-orthonormality 0.1998E-14
+ Maximum deviation from MO S-orthonormality 0.2776E-14
Minimum/Maximum MO magnitude 0.6228E+00 0.1890E+01
- 2 Broy./Diag. 0.40E+00 1.4 0.05667976 -31.1418135481 1.09E+00
+ 2 Broy./Diag. 0.40E+00 0.4 0.05667976 -31.1418135481 1.09E+00
Trace(PS): 32.0000000000
Electronic density on regular grids: -31.9999999907 0.0000000093
@@ -620,9 +663,9 @@
Hartree energy: 42.3503780825
Exchange-correlation energy: -9.7151098081
Coulomb (electron-electron) energy: 2.5340985498
- Maximum deviation from MO S-orthonormality 0.2220E-14
+ Maximum deviation from MO S-orthonormality 0.3109E-14
Minimum/Maximum MO magnitude 0.5994E+00 0.2050E+01
- 3 Broy./Diag. 0.40E+00 1.4 0.09691469 -31.1974003416 -5.56E-02
+ 3 Broy./Diag. 0.40E+00 0.4 0.09691469 -31.1974003416 -5.56E-02
Trace(PS): 32.0000000000
Electronic density on regular grids: -31.9999999897 0.0000000103
@@ -635,9 +678,9 @@
Hartree energy: 42.3803701993
Exchange-correlation energy: -9.7135449111
Coulomb (electron-electron) energy: 2.5282191572
- Maximum deviation from MO S-orthonormality 0.2220E-14
+ Maximum deviation from MO S-orthonormality 0.1776E-14
Minimum/Maximum MO magnitude 0.5666E+00 0.2348E+01
- 4 Broy./Diag. 0.40E+00 1.4 0.00245608 -31.3378474040 -1.40E-01
+ 4 Broy./Diag. 0.40E+00 0.4 0.00245608 -31.3378474040 -1.40E-01
Trace(PS): 32.0000000000
Electronic density on regular grids: -31.9999999888 0.0000000112
@@ -650,9 +693,9 @@
Hartree energy: 42.4121545902
Exchange-correlation energy: -9.7138951069
Coulomb (electron-electron) energy: 2.5264107289
- Maximum deviation from MO S-orthonormality 0.2442E-14
+ Maximum deviation from MO S-orthonormality 0.2331E-14
Minimum/Maximum MO magnitude 0.5678E+00 0.2340E+01
- 5 Broy./Diag. 0.40E+00 1.4 0.00235460 -31.3009654398 3.69E-02
+ 5 Broy./Diag. 0.40E+00 0.4 0.00235460 -31.3009654398 3.69E-02
Trace(PS): 32.0000000000
Electronic density on regular grids: -31.9999999888 0.0000000112
@@ -665,9 +708,9 @@
Hartree energy: 42.4120460503
Exchange-correlation energy: -9.7140675731
Coulomb (electron-electron) energy: 2.5267629790
- Maximum deviation from MO S-orthonormality 0.2220E-14
+ Maximum deviation from MO S-orthonormality 0.2109E-14
Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 6 Broy./Diag. 0.40E+00 1.4 0.00007565 -31.2972158934 3.75E-03
+ 6 Broy./Diag. 0.40E+00 0.4 0.00007565 -31.2972158934 3.75E-03
Trace(PS): 32.0000000000
Electronic density on regular grids: -31.9999999889 0.0000000111
@@ -680,9 +723,9 @@
Hartree energy: 42.4117950535
Exchange-correlation energy: -9.7142604426
Coulomb (electron-electron) energy: 2.5271673228
- Maximum deviation from MO S-orthonormality 0.1998E-14
+ Maximum deviation from MO S-orthonormality 0.1513E-14
Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 7 Broy./Diag. 0.40E+00 1.4 0.00009004 -31.2977293749 -5.13E-04
+ 7 Broy./Diag. 0.40E+00 0.5 0.00009004 -31.2977293749 -5.13E-04
Trace(PS): 32.0000000000
Electronic density on regular grids: -31.9999999889 0.0000000111
@@ -695,9 +738,9 @@
Hartree energy: 42.4117665962
Exchange-correlation energy: -9.7142598092
Coulomb (electron-electron) energy: 2.5271694810
- Maximum deviation from MO S-orthonormality 0.1554E-14
+ Maximum deviation from MO S-orthonormality 0.1776E-14
Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 8 Broy./Diag. 0.40E+00 1.4 0.00000186 -31.2978454163 -1.16E-04
+ 8 Broy./Diag. 0.40E+00 0.4 0.00000186 -31.2978454163 -1.16E-04
Trace(PS): 32.0000000000
Electronic density on regular grids: -31.9999999889 0.0000000111
@@ -710,9 +753,9 @@
Hartree energy: 42.4117283490
Exchange-correlation energy: -9.7142583272
Coulomb (electron-electron) energy: 2.5271711411
- Maximum deviation from MO S-orthonormality 0.1998E-14
+ Maximum deviation from MO S-orthonormality 0.1679E-14
Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 9 Broy./Diag. 0.40E+00 1.6 0.00000252 -31.2978835492 -3.81E-05
+ 9 Broy./Diag. 0.40E+00 0.5 0.00000252 -31.2978835492 -3.81E-05
Trace(PS): 32.0000000000
Electronic density on regular grids: -31.9999999889 0.0000000111
@@ -725,9 +768,9 @@
Hartree energy: 42.4117282458
Exchange-correlation energy: -9.7142583232
Coulomb (electron-electron) energy: 2.5271711399
- Maximum deviation from MO S-orthonormality 0.1776E-14
+ Maximum deviation from MO S-orthonormality 0.1332E-14
Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 10 Broy./Diag. 0.40E+00 1.5 5.6405E-09 -31.2978852054 -1.66E-06
+ 10 Broy./Diag. 0.40E+00 0.4 5.6406E-09 -31.2978852054 -1.66E-06
*** SCF run converged in 10 steps ***
@@ -739,11 +782,11 @@
Overlap energy of the core charge distribution: 0.00000000005320
Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06858429706012
+ Core Hamiltonian energy: 18.06858429706013
Hartree energy: 42.41172824581675
Exchange-correlation energy: -9.71425832315954
Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52717113991578
+ - Already included in the total Hartree term 2.52717113991579
Total energy: -31.29788520535767
@@ -781,12 +824,12 @@
Total Charge -0.000
!-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31525592466418
+ Electronic kinetic energy: 13.31525592466419
LOWDIN POPULATION ANALYSIS
- *** 15:28:42 WARNING in population_analyses:lowdin_population_analysis :: ***
+ *** 14:10:16 WARNING in population_analyses:lowdin_population_analysis :: ***
*** Overlap matrix exhibits linear dependencies. At least some ***
*** eigenvalues have been quenched. ***
@@ -800,19 +843,19 @@
6 Si 1 4.000000 0.000000
7 Si 1 4.000000 -0.000000
8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
+ # Total charge 32.000000 -0.000000
DDAP FULL DENSITY charges:
Atom | Charge
- 1 Si -0.000000
+ 1 Si 0.000000
2 Si 0.000000
3 Si 0.000000
4 Si 0.000000
- 5 Si 0.000000
- 6 Si 0.000000
- 7 Si 0.000000
- 8 Si 0.000000
+ 5 Si -0.000000
+ 6 Si -0.000000
+ 7 Si -0.000000
+ 8 Si -0.000000
Total 0.000000
@@ -1035,6802 +1078,123 @@
Sum of total 0.000000 0.000000 0.000000
- **************************** NUMERICAL STRESS ********************************
-
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 5
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.9504
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 6
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.9504
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 7
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.9504
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 8
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.9504
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 5
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 6
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 7
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 8
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 0
-
- B(1) = 1.000000
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0678428193
- Hartree energy: 42.4122281225
- Exchange-correlation energy: -9.7140446807
- Coulomb (electron-electron) energy: 2.5273194426
- Maximum deviation from MO S-orthonormality 0.1110E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 1 Broy./Diag. 0.40E+00 0.9 0.00191752 -31.2979131640 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679132734
- Hartree energy: 42.4122024965
- Exchange-correlation energy: -9.7140443906
- Coulomb (electron-electron) energy: 2.5273211143
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 2 Broy./Diag. 0.40E+00 1.4 0.00000126 -31.2978680458 4.51E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679117790
- Hartree energy: 42.4121608517
- Exchange-correlation energy: -9.7140437937
- Coulomb (electron-electron) energy: 2.5273235658
- Maximum deviation from MO S-orthonormality 0.2442E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 3 Broy./Diag. 0.40E+00 1.4 0.00000198 -31.2979105880 -4.25E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679094703
- Hartree energy: 42.4121605493
- Exchange-correlation energy: -9.7140437090
- Coulomb (electron-electron) energy: 2.5273234144
- Maximum deviation from MO S-orthonormality 0.2220E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 4 Broy./Diag. 0.40E+00 1.4 0.00000003 -31.2979131145 -2.53E-06
-
- *** SCF run converged in 4 steps ***
-
-
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
- Overlap energy of the core charge distribution: 0.00000000005310
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06790947031986
- Hartree energy: 42.41216054931865
- Exchange-correlation energy: -9.71404370904261
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52732341435437
-
- Total energy: -31.29791311447919
-
- The electron density is written in cube file format to the file:
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885372811074
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
+ ATOMIC FORCES in [a.u.]
- MULLIKEN POPULATION ANALYSIS
+ # Atom Kind Element X Y Z
+ 1 1 Si 0.00000000 0.00000000 0.00000000
+ 2 1 Si 0.00000000 0.00000001 0.00000001
+ 3 1 Si 0.00000001 0.00000001 0.00000000
+ 4 1 Si 0.00000001 0.00000000 0.00000001
+ 5 1 Si -0.00000001 -0.00000001 -0.00000001
+ 6 1 Si -0.00000001 -0.00000001 -0.00000001
+ 7 1 Si -0.00000001 -0.00000001 -0.00000001
+ 8 1 Si -0.00000001 -0.00000001 -0.00000001
+ SUM OF ATOMIC FORCES -0.00000000 -0.00000000 -0.00000000 0.00000000
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 -0.000000
+ STRESS TENSOR [GPa]
+ X Y Z
+ X 7.77640934 -0.00000098 -0.00000099
+ Y -0.00000098 7.77640935 -0.00000101
+ Z -0.00000099 -0.00000101 7.77640935
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
+ 1/3 Trace(stress tensor): 7.77640934E+00
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
+ Det(stress tensor) : 4.70259243E+02
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31470566542083
+ EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
- LOWDIN POPULATION ANALYSIS
+ 7.77640735 7.77641033 7.77641036
- *** 15:28:51 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
+ 0.57490332 -0.79965737 -0.17330395
+ 0.57753686 0.54662171 -0.60634634
+ 0.57960102 0.24850110 0.77608624
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 120 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 1676 0 0.0
+ flops 13 x 8 x 13 173056 0 0.0
+ flops 13 x 32 x 13 2076672 0 0.0
+ flops 13 x 13 x 16 2141568 0 0.0
+ flops 13 x 16 x 13 5537792 0 0.0
+ flops total 9929088 0 0.0
+ marketing flops 11594752
+ -------------------------------------------------------------------------------
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 936 cutoff [a.u.] 150.00
+ count for grid 2: 6240 cutoff [a.u.] 50.00
+ count for grid 3: 8984 cutoff [a.u.] 16.67
+ count for grid 4: 3400 cutoff [a.u.] 5.56
+ total gridlevel count : 19560
- DDAP FULL DENSITY charges:
- Atom | Charge
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
- 1 Si -0.000000
- 2 Si -0.000000
- 3 Si -0.000000
- 4 Si -0.000000
- 5 Si 0.000000
- 6 Si 0.000000
- 7 Si 0.000000
- 8 Si 0.000000
- Total 0.000000
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 5 0.000
+ MP_Bcast 43 0.006 4534004. 31965.06
+ MP_Allreduce 365 0.084 221. 0.95
+ MP_Sync 6314 0.013
+ MP_Alltoall 594 0.406 403848. 590.35
+ MP_ISendRecv 288 0.001 148517. 36815.29
+ MP_Wait 1184 0.490
+ MP_ISend 336 0.001 11733. 2945.52
+ MP_IRecv 336 0.000 10855. 18488.86
+ MP_Recv 4621 0.008 481. 286.04
+ MP_Memory 604 0.000
+ -------------------------------------------------------------------------------
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= -0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08729118 0.00000000 0.00000000 ] [i]
- [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
- [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
- Dipole moment [Debye]
- X= -0.00000002 Y= -0.00000002 Z= -0.00000001 Total= 0.00000003
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24281696 -0.09107454 -0.09107453 -0.09105289
- -0.09105289 -0.09105288 -0.09105288 0.09082051
- 0.09082051 0.09082052 0.09082052 0.09084796
- 0.09084797 0.20023179 0.20025569 0.20025569
- Fermi Energy [eV] : 5.449235
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
+ -------------------------------------------------------------------------------
+ - -
+ - 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
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
+ 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
- Core Hamiltonian energy: 18.0679095295
- Hartree energy: 42.4121603134
- Exchange-correlation energy: -9.7140435885
- Coulomb (electron-electron) energy: 2.5273231800
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297913170675034
+ 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
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 9
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5003E-02 Volume (a.u.^3) 1080.7397
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 10
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2316E-01 Volume (a.u.^3) 1080.7397
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 11
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.7397
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 12
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6254 Volume (a.u.^3) 1080.7397
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 9
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 10
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 11
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 12
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 0
-
- B(1) = 2.000000
- B(2) = -1.000000
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0694603234
- Hartree energy: 42.4110916345
- Exchange-correlation energy: -9.7144699679
- Coulomb (electron-electron) energy: 2.5270307183
- Maximum deviation from MO S-orthonormality 0.8882E-15
- Minimum/Maximum MO magnitude 0.5687E+00 0.2335E+01
- 1 Broy./Diag. 0.40E+00 0.9 0.00575782 -31.2978574351 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692479740
- Hartree energy: 42.4111687394
- Exchange-correlation energy: -9.7144707737
- Coulomb (electron-electron) energy: 2.5270255373
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 2 Broy./Diag. 0.40E+00 1.4 0.00000387 -31.2979934854 -1.36E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692525327
- Hartree energy: 42.4112940068
- Exchange-correlation energy: -9.7144724665
- Coulomb (electron-electron) energy: 2.5270179309
- Maximum deviation from MO S-orthonormality 0.1998E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 3 Broy./Diag. 0.40E+00 1.4 0.00000605 -31.2978653521 1.28E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692595717
- Hartree energy: 42.4112949213
- Exchange-correlation energy: -9.7144727245
- Coulomb (electron-electron) energy: 2.5270183936
- Maximum deviation from MO S-orthonormality 0.1665E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 4 Broy./Diag. 0.40E+00 1.5 0.00000011 -31.2978576566 7.70E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692593898
- Hartree energy: 42.4112957180
- Exchange-correlation energy: -9.7144730374
- Coulomb (electron-electron) energy: 2.5270189811
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 5 Broy./Diag. 0.40E+00 1.4 0.00000015 -31.2978573547 3.02E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692591505
- Hartree energy: 42.4112957621
- Exchange-correlation energy: -9.7144730395
- Coulomb (electron-electron) energy: 2.5270189804
- Maximum deviation from MO S-orthonormality 0.1332E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 6 Broy./Diag. 0.40E+00 1.4 2.7246E-09 -31.2978575520 -1.97E-07
-
- *** SCF run converged in 6 steps ***
-
-
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
- Overlap energy of the core charge distribution: 0.00000000005329
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06925915049647
- Hartree energy: 42.41129576210763
- Exchange-correlation energy: -9.71447303950415
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52701898044508
-
- Total energy: -31.29785755197496
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31580624929167
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:29:01 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si 0.000000
- 2 Si 0.000000
- 3 Si 0.000000
- 4 Si 0.000000
- 5 Si -0.000000
- 6 Si -0.000000
- 7 Si -0.000000
- 8 Si -0.000000
- Total 0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= -0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08220769 0.00000000 0.00000000 ] [i]
- [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
- [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
- Dipole moment [Debye]
- X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000000
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24279774 -0.09102282 -0.09102282 -0.09102281
- -0.09102281 -0.09100116 -0.09100115 0.09086047
- 0.09086047 0.09088793 0.09088793 0.09088794
- 0.09088794 0.20030844 0.20030845 0.20033235
- Fermi Energy [eV] : 5.451320
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692591536
- Hartree energy: 42.4112958163
- Exchange-correlation energy: -9.7144730405
- Coulomb (electron-electron) energy: 2.5270189763
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297857495588428
-
- E(xx + 0.0010) E(xx - 0.0010) f(numerical)
- -31.29791317 -31.29785750 -0.02783754
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 13
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 14
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 15
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 16
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 13
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 14
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 15
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 16
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 1
-
- B(1) = 2.500000
- B(2) = -2.000000
- B(3) = 0.500000
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000028 -0.0000000028
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0682841417
- Hartree energy: 42.4120332594
- Exchange-correlation energy: -9.7142631875
- Coulomb (electron-electron) energy: 2.5271542299
- Maximum deviation from MO S-orthonormality 0.1110E-14
- Minimum/Maximum MO magnitude 0.5690E+00 0.2339E+01
- 1 Broy./Diag. 0.40E+00 1.7 0.00863992 -31.2978852115 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000028 -0.0000000028
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0686007445
- Hartree energy: 42.4119180398
- Exchange-correlation energy: -9.7142618695
- Coulomb (electron-electron) energy: 2.5271617180
- Maximum deviation from MO S-orthonormality 0.1334E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 2 Broy./Diag. 0.40E+00 3.7 0.00001211 -31.2976825102 2.03E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685940398
- Hartree energy: 42.4117536083
- Exchange-correlation energy: -9.7142594950
- Coulomb (electron-electron) energy: 2.5271713608
- Maximum deviation from MO S-orthonormality 0.2665E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 3 Broy./Diag. 0.40E+00 3.9 0.00001698 -31.2978512720 -1.69E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685849431
- Hartree energy: 42.4117326401
- Exchange-correlation energy: -9.7142586468
- Coulomb (electron-electron) energy: 2.5271714405
- Maximum deviation from MO S-orthonormality 0.1911E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 4 Broy./Diag. 0.40E+00 3.8 0.00000203 -31.2978804886 -2.92E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842991
- Hartree energy: 42.4117286400
- Exchange-correlation energy: -9.7142584213
- Coulomb (electron-electron) energy: 2.5271713235
- Maximum deviation from MO S-orthonormality 0.3553E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 5 Broy./Diag. 0.40E+00 3.8 0.00000020 -31.2978849073 -4.42E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842330
- Hartree energy: 42.4117282022
- Exchange-correlation energy: -9.7142583350
- Coulomb (electron-electron) energy: 2.5271711833
- Maximum deviation from MO S-orthonormality 0.2109E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 6 Broy./Diag. 0.40E+00 3.8 0.00000019 -31.2978853249 -4.18E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842792
- Hartree energy: 42.4117281143
- Exchange-correlation energy: -9.7142583181
- Coulomb (electron-electron) energy: 2.5271711563
- Maximum deviation from MO S-orthonormality 0.1443E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 7 Broy./Diag. 0.40E+00 3.8 0.00000004 -31.2978853497 -2.48E-08
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
- Overlap energy of the core charge distribution: 0.00000000005320
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06858427923087
- Hartree energy: 42.41172811425314
- Exchange-correlation energy: -9.71425831814042
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52717115634808
-
- Total energy: -31.29788534973142
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 0.000000
- 2 Si 1 4.000000 -0.000000
- 3 Si 1 4.000000 -0.000000
- 4 Si 1 4.000000 -0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31525593331662
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:29:30 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si -0.000000
- 2 Si 0.000000
- 3 Si 0.000000
- 4 Si 0.000000
- 5 Si -0.000000
- 6 Si 0.000000
- 7 Si -0.000000
- 8 Si -0.000000
- Total -0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 0.00254175 0.00000000 ] [i]
- [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
- [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
- Dipole moment [Debye]
- X= 0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000000
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24280735 -0.09105270 -0.09103786 -0.09103786
- -0.09103785 -0.09103785 -0.09102300 0.09083496
- 0.09085421 0.09085421 0.09085422 0.09085422
- 0.09087347 0.20027771 0.20028206 0.20028641
- Fermi Energy [eV] : 5.450070
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842874
- Hartree energy: 42.4117280978
- Exchange-correlation energy: -9.7142583177
- Coulomb (electron-electron) energy: 2.5271711573
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549447
-
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 17
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 18
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 19
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 20
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 17
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 18
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 19
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 20
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 2
-
- B(1) = 2.800000
- B(2) = -2.800000
- B(3) = 1.200000
- B(4) = -0.200000
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0688504962
- Hartree energy: 42.4114575375
- Exchange-correlation energy: -9.7142537162
- Coulomb (electron-electron) energy: 2.5271855097
- Maximum deviation from MO S-orthonormality 0.8882E-15
- Minimum/Maximum MO magnitude 0.5686E+00 0.2334E+01
- 1 Broy./Diag. 0.40E+00 1.7 0.00768535 -31.2978851076 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685699579
- Hartree energy: 42.4115596737
- Exchange-correlation energy: -9.7142549986
- Coulomb (electron-electron) energy: 2.5271791377
- Maximum deviation from MO S-orthonormality 0.1998E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 2 Broy./Diag. 0.40E+00 3.8 0.00004628 -31.2980647922 -1.80E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685757895
- Hartree energy: 42.4116912773
- Exchange-correlation energy: -9.7142570416
- Coulomb (electron-electron) energy: 2.5271717498
- Maximum deviation from MO S-orthonormality 0.2665E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 3 Broy./Diag. 0.40E+00 3.8 0.00005862 -31.2979293998 1.35E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685829368
- Hartree energy: 42.4117200481
- Exchange-correlation energy: -9.7142579373
- Coulomb (electron-electron) energy: 2.5271710773
- Maximum deviation from MO S-orthonormality 0.1998E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 4 Broy./Diag. 0.40E+00 3.8 0.00001171 -31.2978943775 3.50E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685840780
- Hartree energy: 42.4117268216
- Exchange-correlation energy: -9.7142582005
- Coulomb (electron-electron) energy: 2.5271710275
- Maximum deviation from MO S-orthonormality 0.1998E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 5 Broy./Diag. 0.40E+00 3.8 0.00000208 -31.2978867260 7.65E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685843005
- Hartree energy: 42.4117277866
- Exchange-correlation energy: -9.7142582886
- Coulomb (electron-electron) energy: 2.5271711249
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 6 Broy./Diag. 0.40E+00 3.7 0.00000042 -31.2978856266 1.10E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842884
- Hartree energy: 42.4117280901
- Exchange-correlation energy: -9.7142583168
- Coulomb (electron-electron) energy: 2.5271711564
- Maximum deviation from MO S-orthonormality 0.2220E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 7 Broy./Diag. 0.40E+00 3.8 0.00000014 -31.2978853634 2.63E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842848
- Hartree energy: 42.4117280951
- Exchange-correlation energy: -9.7142583170
- Coulomb (electron-electron) energy: 2.5271711563
- Maximum deviation from MO S-orthonormality 0.2442E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 8 Broy./Diag. 0.40E+00 3.8 1.6047E-09 -31.2978853622 1.19E-09
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
- Overlap energy of the core charge distribution: 0.00000000005320
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06858428480039
- Hartree energy: 42.41172809511872
- Exchange-correlation energy: -9.71425831704689
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52717115629744
-
- Total energy: -31.29788536220278
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 0.000000
- 2 Si 1 4.000000 -0.000000
- 3 Si 1 4.000000 -0.000000
- 4 Si 1 4.000000 -0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31525593167417
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:30:03 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si -0.000000
- 2 Si -0.000000
- 3 Si -0.000000
- 4 Si -0.000000
- 5 Si -0.000000
- 6 Si 0.000000
- 7 Si -0.000000
- 8 Si -0.000000
- Total -0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 -0.00254175 0.00000000 ] [i]
- [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
- [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
- Dipole moment [Debye]
- X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24280735 -0.09105270 -0.09103786 -0.09103786
- -0.09103785 -0.09103785 -0.09102301 0.09083495
- 0.09085421 0.09085421 0.09085422 0.09085422
- 0.09087348 0.20027770 0.20028206 0.20028642
- Fermi Energy [eV] : 5.450071
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842854
- Hartree energy: 42.4117280994
- Exchange-correlation energy: -9.7142583173
- Coulomb (electron-electron) energy: 2.5271711562
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557032
-
- E(xy + 0.0010) E(xy - 0.0010) f(numerical)
- -31.29788536 -31.29788536 0.00000000
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 21
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 22
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 23
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 24
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 21
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 22
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 23
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 24
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000028 -0.0000000028
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0684181358
- Hartree energy: 42.4118974453
- Exchange-correlation energy: -9.7142610548
- Coulomb (electron-electron) energy: 2.5271618442
- Maximum deviation from MO S-orthonormality 0.1332E-14
- Minimum/Maximum MO magnitude 0.5689E+00 0.2338E+01
- 1 Broy./Diag. 0.40E+00 1.7 0.00842587 -31.2978848987 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685933932
- Hartree energy: 42.4118334984
- Exchange-correlation energy: -9.7142603040
- Coulomb (electron-electron) energy: 2.5271659536
- Maximum deviation from MO S-orthonormality 0.1998E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 2 Broy./Diag. 0.40E+00 3.8 0.00007821 -31.2977728374 1.12E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685896838
- Hartree energy: 42.4117519086
- Exchange-correlation energy: -9.7142591112
- Coulomb (electron-electron) energy: 2.5271707058
- Maximum deviation from MO S-orthonormality 0.1110E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 3 Broy./Diag. 0.40E+00 3.8 0.00009813 -31.2978569438 -8.41E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685851831
- Hartree energy: 42.4117337039
- Exchange-correlation energy: -9.7142585667
- Coulomb (electron-electron) energy: 2.5271711795
- Maximum deviation from MO S-orthonormality 0.2140E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 4 Broy./Diag. 0.40E+00 3.8 0.00001998 -31.2978791048 -2.22E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685844429
- Hartree energy: 42.4117290431
- Exchange-correlation energy: -9.7142583946
- Coulomb (electron-electron) energy: 2.5271712330
- Maximum deviation from MO S-orthonormality 0.3109E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 5 Broy./Diag. 0.40E+00 3.8 0.00000398 -31.2978843337 -5.23E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842825
- Hartree energy: 42.4117283727
- Exchange-correlation energy: -9.7142583399
- Coulomb (electron-electron) energy: 2.5271711788
- Maximum deviation from MO S-orthonormality 0.1684E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 6 Broy./Diag. 0.40E+00 3.8 0.00000056 -31.2978851098 -7.76E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842855
- Hartree energy: 42.4117281025
- Exchange-correlation energy: -9.7142583176
- Coulomb (electron-electron) energy: 2.5271711564
- Maximum deviation from MO S-orthonormality 0.1998E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 7 Broy./Diag. 0.40E+00 3.9 0.00000025 -31.2978853546 -2.45E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842866
- Hartree energy: 42.4117281002
- Exchange-correlation energy: -9.7142583175
- Coulomb (electron-electron) energy: 2.5271711565
- Maximum deviation from MO S-orthonormality 0.2220E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 8 Broy./Diag. 0.40E+00 3.8 2.4842E-09 -31.2978853557 -1.09E-09
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
- Overlap energy of the core charge distribution: 0.00000000005320
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06858428664897
- Hartree energy: 42.41172810020814
- Exchange-correlation energy: -9.71425831750554
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52717115653625
-
- Total energy: -31.29788535572343
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 0.000000
- 2 Si 1 4.000000 -0.000000
- 3 Si 1 4.000000 -0.000000
- 4 Si 1 4.000000 -0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31525593236479
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:30:36 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si 0.000000
- 2 Si 0.000000
- 3 Si 0.000000
- 4 Si 0.000000
- 5 Si -0.000000
- 6 Si -0.000000
- 7 Si -0.000000
- 8 Si -0.000000
- Total -0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 0.00000000 0.00254175 ] [i]
- [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
- [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
- Dipole moment [Debye]
- X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24280735 -0.09105270 -0.09103786 -0.09103786
- -0.09103785 -0.09103785 -0.09102300 0.09083496
- 0.09085421 0.09085421 0.09085422 0.09085422
- 0.09087347 0.20027771 0.20028206 0.20028641
- Fermi Energy [eV] : 5.450070
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842863
- Hartree energy: 42.4117280987
- Exchange-correlation energy: -9.7142583175
- Coulomb (electron-electron) energy: 2.5271711567
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549454
-
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 25
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 26
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 27
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 28
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 25
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 26
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 27
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 28
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0686269357
- Hartree energy: 42.4116849932
- Exchange-correlation energy: -9.7142574184
- Coulomb (electron-electron) energy: 2.5271730621
- Maximum deviation from MO S-orthonormality 0.1110E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 1 Broy./Diag. 0.40E+00 1.7 0.00702103 -31.2978849146 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685821637
- Hartree energy: 42.4117012467
- Exchange-correlation energy: -9.7142576857
- Coulomb (electron-electron) energy: 2.5271721931
- Maximum deviation from MO S-orthonormality 0.2665E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 2 Broy./Diag. 0.40E+00 3.8 0.00006517 -31.2979137003 -2.88E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685830243
- Hartree energy: 42.4117219898
- Exchange-correlation energy: -9.7142580922
- Coulomb (electron-electron) energy: 2.5271712247
- Maximum deviation from MO S-orthonormality 0.4219E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 3 Broy./Diag. 0.40E+00 3.8 0.00008165 -31.2978925032 2.12E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685840707
- Hartree energy: 42.4117266413
- Exchange-correlation energy: -9.7142582486
- Coulomb (electron-electron) energy: 2.5271711417
- Maximum deviation from MO S-orthonormality 0.2220E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 4 Broy./Diag. 0.40E+00 3.8 0.00001666 -31.2978869617 5.54E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842471
- Hartree energy: 42.4117278504
- Exchange-correlation energy: -9.7142582971
- Coulomb (electron-electron) energy: 2.5271711364
- Maximum deviation from MO S-orthonormality 0.2033E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 5 Broy./Diag. 0.40E+00 3.8 0.00000338 -31.2978856246 1.34E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842862
- Hartree energy: 42.4117280245
- Exchange-correlation energy: -9.7142583112
- Coulomb (electron-electron) energy: 2.5271711503
- Maximum deviation from MO S-orthonormality 0.2220E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 6 Broy./Diag. 0.40E+00 3.8 0.00000044 -31.2978854256 1.99E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842859
- Hartree energy: 42.4117280984
- Exchange-correlation energy: -9.7142583173
- Coulomb (electron-electron) energy: 2.5271711564
- Maximum deviation from MO S-orthonormality 0.3109E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 7 Broy./Diag. 0.40E+00 3.8 0.00000021 -31.2978853580 6.75E-08
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842858
- Hartree energy: 42.4117280989
- Exchange-correlation energy: -9.7142583173
- Coulomb (electron-electron) energy: 2.5271711564
- Maximum deviation from MO S-orthonormality 0.1998E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 8 Broy./Diag. 0.40E+00 3.8 2.8863E-09 -31.2978853577 2.75E-10
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
- Overlap energy of the core charge distribution: 0.00000000005320
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06858428578036
- Hartree energy: 42.41172809888675
- Exchange-correlation energy: -9.71425831733839
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52717115643094
-
- Total energy: -31.29788535774629
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 0.000000
- 2 Si 1 4.000000 -0.000000
- 3 Si 1 4.000000 -0.000000
- 4 Si 1 4.000000 -0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31525593203546
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:31:10 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si -0.000000
- 2 Si -0.000000
- 3 Si -0.000000
- 4 Si -0.000000
- 5 Si 0.000000
- 6 Si 0.000000
- 7 Si 0.000000
- 8 Si 0.000000
- Total -0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 0.00000000 -0.00254175 ] [i]
- [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
- [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
- Dipole moment [Debye]
- X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24280735 -0.09105270 -0.09103786 -0.09103786
- -0.09103785 -0.09103785 -0.09102301 0.09083495
- 0.09085421 0.09085421 0.09085422 0.09085422
- 0.09087348 0.20027770 0.20028206 0.20028642
- Fermi Energy [eV] : 5.450071
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842858
- Hartree energy: 42.4117280990
- Exchange-correlation energy: -9.7142583174
- Coulomb (electron-electron) energy: 2.5271711565
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557050
-
- E(xz + 0.0010) E(xz - 0.0010) f(numerical)
- -31.29788536 -31.29788536 0.00000000
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 29
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 30
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 31
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 32
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 29
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 30
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 31
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 32
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685795355
- Hartree energy: 42.4117332784
- Exchange-correlation energy: -9.7142582454
- Coulomb (electron-electron) energy: 2.5271705155
- Maximum deviation from MO S-orthonormality 0.7772E-15
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 1 Broy./Diag. 0.40E+00 1.8 0.00842534 -31.2978848566 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685847157
- Hartree energy: 42.4117313028
- Exchange-correlation energy: -9.7142582801
- Coulomb (electron-electron) energy: 2.5271707740
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 2 Broy./Diag. 0.40E+00 3.8 0.00007820 -31.2978816866 3.17E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685845377
- Hartree energy: 42.4117288202
- Exchange-correlation energy: -9.7142583236
- Coulomb (electron-electron) energy: 2.5271711036
- Maximum deviation from MO S-orthonormality 0.2331E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 3 Broy./Diag. 0.40E+00 3.8 0.00009782 -31.2978843908 -2.70E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685843254
- Hartree energy: 42.4117282725
- Exchange-correlation energy: -9.7142583213
- Coulomb (electron-electron) energy: 2.5271711489
- Maximum deviation from MO S-orthonormality 0.1998E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 4 Broy./Diag. 0.40E+00 3.7 0.00002001 -31.2978851484 -7.58E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842929
- Hartree energy: 42.4117281288
- Exchange-correlation energy: -9.7142583194
- Coulomb (electron-electron) energy: 2.5271711580
- Maximum deviation from MO S-orthonormality 0.2426E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 5 Broy./Diag. 0.40E+00 3.8 0.00000414 -31.2978853228 -1.74E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842858
- Hartree energy: 42.4117281085
- Exchange-correlation energy: -9.7142583180
- Coulomb (electron-electron) energy: 2.5271711569
- Maximum deviation from MO S-orthonormality 0.2665E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 6 Broy./Diag. 0.40E+00 3.8 0.00000050 -31.2978853488 -2.60E-08
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842859
- Hartree energy: 42.4117280992
- Exchange-correlation energy: -9.7142583174
- Coulomb (electron-electron) energy: 2.5271711564
- Maximum deviation from MO S-orthonormality 0.2554E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 7 Broy./Diag. 0.40E+00 3.8 0.00000025 -31.2978853573 -8.45E-09
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842860
- Hartree energy: 42.4117280991
- Exchange-correlation energy: -9.7142583174
- Coulomb (electron-electron) energy: 2.5271711565
- Maximum deviation from MO S-orthonormality 0.2887E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 8 Broy./Diag. 0.40E+00 3.8 2.4404E-09 -31.2978853574 -7.64E-11
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
- Overlap energy of the core charge distribution: 0.00000000005320
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06858428600437
- Hartree energy: 42.41172809908340
- Exchange-correlation energy: -9.71425831737490
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52717115646938
-
- Total energy: -31.29788535736213
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 0.000000
- 2 Si 1 4.000000 -0.000000
- 3 Si 1 4.000000 -0.000000
- 4 Si 1 4.000000 -0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31525593212529
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:31:43 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si -0.000000
- 2 Si -0.000000
- 3 Si -0.000000
- 4 Si -0.000000
- 5 Si -0.000000
- 6 Si 0.000000
- 7 Si 0.000000
- 8 Si 0.000000
- Total -0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
- [Y]=[ 0.00254175 26.08474943 0.00000000 ]*[j]
- [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
- Dipole moment [Debye]
- X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24280735 -0.09105270 -0.09103786 -0.09103786
- -0.09103785 -0.09103785 -0.09102300 0.09083496
- 0.09085421 0.09085421 0.09085422 0.09085422
- 0.09087347 0.20027771 0.20028206 0.20028641
- Fermi Energy [eV] : 5.450070
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842860
- Hartree energy: 42.4117280990
- Exchange-correlation energy: -9.7142583174
- Coulomb (electron-electron) energy: 2.5271711566
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549436
-
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 33
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 34
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 35
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 36
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 33
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 34
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 35
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 36
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685841200
- Hartree energy: 42.4117285389
- Exchange-correlation energy: -9.7142581240
- Coulomb (electron-electron) energy: 2.5271706704
- Maximum deviation from MO S-orthonormality 0.1221E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 1 Broy./Diag. 0.40E+00 1.7 0.00702110 -31.2978848901 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685845031
- Hartree energy: 42.4117283509
- Exchange-correlation energy: -9.7142581985
- Coulomb (electron-electron) energy: 2.5271708592
- Maximum deviation from MO S-orthonormality 0.2034E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 2 Broy./Diag. 0.40E+00 3.8 0.00006517 -31.2978847696 1.21E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685844107
- Hartree energy: 42.4117281435
- Exchange-correlation energy: -9.7142582973
- Coulomb (electron-electron) energy: 2.5271711081
- Maximum deviation from MO S-orthonormality 0.1887E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 3 Broy./Diag. 0.40E+00 3.8 0.00008151 -31.2978851682 -3.99E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685843028
- Hartree energy: 42.4117281086
- Exchange-correlation energy: -9.7142583133
- Coulomb (electron-electron) energy: 2.5271711468
- Maximum deviation from MO S-orthonormality 0.2442E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 4 Broy./Diag. 0.40E+00 3.8 0.00001667 -31.2978853270 -1.59E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842886
- Hartree energy: 42.4117281002
- Exchange-correlation energy: -9.7142583171
- Coulomb (electron-electron) energy: 2.5271711558
- Maximum deviation from MO S-orthonormality 0.2887E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 5 Broy./Diag. 0.40E+00 3.8 0.00000346 -31.2978853533 -2.63E-08
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842857
- Hartree energy: 42.4117280996
- Exchange-correlation energy: -9.7142583172
- Coulomb (electron-electron) energy: 2.5271711561
- Maximum deviation from MO S-orthonormality 0.2442E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 6 Broy./Diag. 0.40E+00 3.8 0.00000041 -31.2978853571 -3.76E-09
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842859
- Hartree energy: 42.4117280992
- Exchange-correlation energy: -9.7142583173
- Coulomb (electron-electron) energy: 2.5271711564
- Maximum deviation from MO S-orthonormality 0.1332E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 7 Broy./Diag. 0.40E+00 3.8 0.00000020 -31.2978853574 -2.78E-10
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842860
- Hartree energy: 42.4117280991
- Exchange-correlation energy: -9.7142583174
- Coulomb (electron-electron) energy: 2.5271711564
- Maximum deviation from MO S-orthonormality 0.2220E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 8 Broy./Diag. 0.40E+00 3.8 2.6975E-09 -31.2978853574 -2.47E-11
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
- Overlap energy of the core charge distribution: 0.00000000005320
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06858428595833
- Hartree energy: 42.41172809910015
- Exchange-correlation energy: -9.71425831735995
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52717115642806
-
- Total energy: -31.29788535737649
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 0.000000
- 2 Si 1 4.000000 -0.000000
- 3 Si 1 4.000000 -0.000000
- 4 Si 1 4.000000 -0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31525593210237
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:32:16 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si -0.000000
- 2 Si -0.000000
- 3 Si -0.000000
- 4 Si -0.000000
- 5 Si 0.000000
- 6 Si 0.000000
- 7 Si 0.000000
- 8 Si 0.000000
- Total -0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
- [Y]=[ -0.00254175 26.08474943 0.00000000 ]*[j]
- [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
- Dipole moment [Debye]
- X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24280735 -0.09105270 -0.09103786 -0.09103786
- -0.09103785 -0.09103785 -0.09102301 0.09083495
- 0.09085421 0.09085421 0.09085422 0.09085422
- 0.09087348 0.20027770 0.20028206 0.20028642
- Fermi Energy [eV] : 5.450071
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842859
- Hartree energy: 42.4117280990
- Exchange-correlation energy: -9.7142583174
- Coulomb (electron-electron) energy: 2.5271711565
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557035
-
- E(yx + 0.0010) E(yx - 0.0010) f(numerical)
- -31.29788536 -31.29788536 0.00000000
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 37
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.9504
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 38
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.9504
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 39
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.9504
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 40
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.9504
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 37
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 38
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 39
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 40
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0678430549
- Hartree energy: 42.4122282897
- Exchange-correlation energy: -9.7140446108
- Coulomb (electron-electron) energy: 2.5273192769
- Maximum deviation from MO S-orthonormality 0.8882E-15
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 1 Broy./Diag. 0.40E+00 0.8 0.00851957 -31.2979126913 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679133537
- Hartree energy: 42.4122025855
- Exchange-correlation energy: -9.7140443433
- Coulomb (electron-electron) energy: 2.5273210013
- Maximum deviation from MO S-orthonormality 0.2776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 2 Broy./Diag. 0.40E+00 1.4 0.00007900 -31.2978678292 4.49E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679118261
- Hartree energy: 42.4121698611
- Exchange-correlation energy: -9.7140439130
- Coulomb (electron-electron) energy: 2.5273230134
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 3 Broy./Diag. 0.40E+00 1.4 0.00009896 -31.2979016509 -3.38E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679099763
- Hartree energy: 42.4121625470
- Exchange-correlation energy: -9.7140437036
- Coulomb (electron-electron) energy: 2.5273232247
- Maximum deviation from MO S-orthonormality 0.1861E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 4 Broy./Diag. 0.40E+00 1.4 0.00002019 -31.2979106053 -8.95E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679096716
- Hartree energy: 42.4121606445
- Exchange-correlation energy: -9.7140436358
- Coulomb (electron-electron) energy: 2.5273232519
- Maximum deviation from MO S-orthonormality 0.2442E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 5 Broy./Diag. 0.40E+00 1.4 0.00000411 -31.2979127449 -2.14E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679096043
- Hartree energy: 42.4121603717
- Exchange-correlation energy: -9.7140436141
- Coulomb (electron-electron) energy: 2.5273232309
- Maximum deviation from MO S-orthonormality 0.1576E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 6 Broy./Diag. 0.40E+00 1.4 0.00000053 -31.2979130631 -3.18E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679096053
- Hartree energy: 42.4121602549
- Exchange-correlation energy: -9.7140436046
- Coulomb (electron-electron) energy: 2.5273232217
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 7 Broy./Diag. 0.40E+00 1.4 0.00000025 -31.2979131695 -1.06E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679096056
- Hartree energy: 42.4121602541
- Exchange-correlation energy: -9.7140436046
- Coulomb (electron-electron) energy: 2.5273232218
- Maximum deviation from MO S-orthonormality 0.1332E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 8 Broy./Diag. 0.40E+00 1.5 2.7698E-09 -31.2979131700 -4.88E-10
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
- Overlap energy of the core charge distribution: 0.00000000005310
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06790960562200
- Hartree energy: 42.41216025408506
- Exchange-correlation energy: -9.71404360462541
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52732322182547
-
- Total energy: -31.29791316999345
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31470571648748
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:32:28 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si -0.000000
- 2 Si 0.000000
- 3 Si 0.000000
- 4 Si 0.000000
- 5 Si -0.000000
- 6 Si 0.000000
- 7 Si -0.000000
- 8 Si -0.000000
- Total 0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
- [Y]=[ 0.00000000 26.08729118 0.00000000 ]*[j]
- [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
- Dipole moment [Debye]
- X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000001
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24281697 -0.09107454 -0.09107453 -0.09105289
- -0.09105289 -0.09105288 -0.09105288 0.09082051
- 0.09082051 0.09082051 0.09082051 0.09084796
- 0.09084796 0.20023178 0.20025568 0.20025569
- Fermi Energy [eV] : 5.449234
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679096055
- Hartree energy: 42.4121602536
- Exchange-correlation energy: -9.7140436046
- Coulomb (electron-electron) energy: 2.5273232220
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297913170676377
-
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 41
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5003E-02 Volume (a.u.^3) 1080.7397
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 42
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2316E-01 Volume (a.u.^3) 1080.7397
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 43
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.7397
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 44
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6254 Volume (a.u.^3) 1080.7397
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 41
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 42
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 43
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 44
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000059
- Total charge density g-space grids: 0.0000000059
-
-
- Core Hamiltonian energy: 18.0695283166
- Hartree energy: 42.4110230791
- Exchange-correlation energy: -9.7144690721
- Coulomb (electron-electron) energy: 2.5270349680
- Maximum deviation from MO S-orthonormality 0.8882E-15
- Minimum/Maximum MO magnitude 0.5686E+00 0.2335E+01
- 1 Broy./Diag. 0.40E+00 0.8 0.00767732 -31.2978571015 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692440976
- Hartree energy: 42.4111260756
- Exchange-correlation energy: -9.7144700891
- Coulomb (electron-electron) energy: 2.5270279116
- Maximum deviation from MO S-orthonormality 0.1998E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 2 Broy./Diag. 0.40E+00 1.4 0.00006522 -31.2980393410 -1.82E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692502384
- Hartree energy: 42.4112580418
- Exchange-correlation energy: -9.7144718067
- Coulomb (electron-electron) energy: 2.5270197508
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 3 Broy./Diag. 0.40E+00 1.4 0.00008217 -31.2979029515 1.36E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692577144
- Hartree energy: 42.4112872248
- Exchange-correlation energy: -9.7144726564
- Coulomb (electron-electron) energy: 2.5270189382
- Maximum deviation from MO S-orthonormality 0.2220E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 4 Broy./Diag. 0.40E+00 1.4 0.00001661 -31.2978671423 3.58E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692589212
- Hartree energy: 42.4112944076
- Exchange-correlation energy: -9.7144729200
- Coulomb (electron-electron) energy: 2.5270188514
- Maximum deviation from MO S-orthonormality 0.2220E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 5 Broy./Diag. 0.40E+00 1.4 0.00000313 -31.2978590163 8.13E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692591694
- Hartree energy: 42.4112954392
- Exchange-correlation energy: -9.7144730090
- Coulomb (electron-electron) energy: 2.5270189451
- Maximum deviation from MO S-orthonormality 0.2442E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 6 Broy./Diag. 0.40E+00 1.4 0.00000053 -31.2978578255 1.19E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692591600
- Hartree energy: 42.4112958048
- Exchange-correlation energy: -9.7144730411
- Coulomb (electron-electron) energy: 2.5270189790
- Maximum deviation from MO S-orthonormality 0.2442E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 7 Broy./Diag. 0.40E+00 1.4 0.00000020 -31.2978575013 3.24E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692591568
- Hartree energy: 42.4112958094
- Exchange-correlation energy: -9.7144730412
- Coulomb (electron-electron) energy: 2.5270189787
- Maximum deviation from MO S-orthonormality 0.1554E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 8 Broy./Diag. 0.40E+00 1.4 2.1805E-09 -31.2978575000 1.37E-09
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
- Overlap energy of the core charge distribution: 0.00000000005329
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06925915683703
- Hartree energy: 42.41129580942494
- Exchange-correlation energy: -9.71447304116603
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52701897867325
-
- Total energy: -31.29785749997897
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31580625261596
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:32:40 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si -0.000000
- 2 Si 0.000000
- 3 Si 0.000000
- 4 Si 0.000000
- 5 Si 0.000000
- 6 Si 0.000000
- 7 Si 0.000000
- 8 Si 0.000000
- Total 0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
- [Y]=[ 0.00000000 26.08220769 0.00000000 ]*[j]
- [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
- Dipole moment [Debye]
- X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000000
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24279774 -0.09102282 -0.09102282 -0.09102281
- -0.09102281 -0.09100116 -0.09100115 0.09086047
- 0.09086047 0.09088793 0.09088793 0.09088794
- 0.09088794 0.20030844 0.20030845 0.20033235
- Fermi Energy [eV] : 5.451320
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692591575
- Hartree energy: 42.4112958133
- Exchange-correlation energy: -9.7144730412
- Coulomb (electron-electron) energy: 2.5270189783
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297857495588428
-
- E(yy + 0.0010) E(yy - 0.0010) f(numerical)
- -31.29791317 -31.29785750 -0.02783754
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 45
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 46
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 47
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 48
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 45
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 46
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 47
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 48
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000028 -0.0000000028
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0681549226
- Hartree energy: 42.4121646064
- Exchange-correlation energy: -9.7142651122
- Coulomb (electron-electron) energy: 2.5271465611
- Maximum deviation from MO S-orthonormality 0.1110E-14
- Minimum/Maximum MO magnitude 0.5690E+00 0.2340E+01
- 1 Broy./Diag. 0.40E+00 1.8 0.01233767 -31.2978850083 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000028 -0.0000000028
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0686079866
- Hartree energy: 42.4119997810
- Exchange-correlation energy: -9.7142632958
- Coulomb (electron-electron) energy: 2.5271574271
- Maximum deviation from MO S-orthonormality 0.1554E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 2 Broy./Diag. 0.40E+00 3.8 0.00003042 -31.2975949534 2.90E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685983295
- Hartree energy: 42.4117794877
- Exchange-correlation energy: -9.7142602038
- Coulomb (electron-electron) energy: 2.5271705454
- Maximum deviation from MO S-orthonormality 0.1631E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 3 Broy./Diag. 0.40E+00 3.8 0.00003998 -31.2978218118 -2.27E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685860600
- Hartree energy: 42.4117375553
- Exchange-correlation energy: -9.7142588373
- Coulomb (electron-electron) energy: 2.5271714016
- Maximum deviation from MO S-orthonormality 0.2432E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 4 Broy./Diag. 0.40E+00 3.8 0.00000700 -31.2978746471 -5.28E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685844620
- Hartree energy: 42.4117293864
- Exchange-correlation energy: -9.7142584827
- Coulomb (electron-electron) energy: 2.5271713847
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 5 Broy./Diag. 0.40E+00 3.8 0.00000091 -31.2978840594 -9.41E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842296
- Hartree energy: 42.4117283476
- Exchange-correlation energy: -9.7142583484
- Coulomb (electron-electron) energy: 2.5271711979
- Maximum deviation from MO S-orthonormality 0.2220E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 6 Broy./Diag. 0.40E+00 3.8 0.00000040 -31.2978851962 -1.14E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842780
- Hartree energy: 42.4117281193
- Exchange-correlation energy: -9.7142583184
- Coulomb (electron-electron) energy: 2.5271711564
- Maximum deviation from MO S-orthonormality 0.1941E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 7 Broy./Diag. 0.40E+00 3.8 0.00000009 -31.2978853463 -1.50E-07
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
- Overlap energy of the core charge distribution: 0.00000000005320
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06858427795745
- Hartree energy: 42.41172811925696
- Exchange-correlation energy: -9.71425831844629
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52717115637259
-
- Total energy: -31.29788534630689
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 0.000000
- 2 Si 1 4.000000 -0.000000
- 3 Si 1 4.000000 -0.000000
- 4 Si 1 4.000000 -0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31525593376363
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:33:10 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si -0.000000
- 2 Si 0.000000
- 3 Si 0.000000
- 4 Si 0.000000
- 5 Si -0.000000
- 6 Si 0.000000
- 7 Si -0.000000
- 8 Si -0.000000
- Total -0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= -0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
- [Y]=[ 0.00000000 26.08474943 0.00254175 ]*[j]
- [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
- Dipole moment [Debye]
- X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000000
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24280735 -0.09105270 -0.09103786 -0.09103786
- -0.09103785 -0.09103785 -0.09102300 0.09083496
- 0.09085421 0.09085421 0.09085422 0.09085422
- 0.09087347 0.20027771 0.20028206 0.20028641
- Fermi Energy [eV] : 5.450070
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842880
- Hartree energy: 42.4117280974
- Exchange-correlation energy: -9.7142583178
- Coulomb (electron-electron) energy: 2.5271711576
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549465
-
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 49
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 50
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 51
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 52
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 49
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 50
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 51
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 52
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0689413616
- Hartree energy: 42.4113653372
- Exchange-correlation energy: -9.7142522764
- Coulomb (electron-electron) energy: 2.5271906925
- Maximum deviation from MO S-orthonormality 0.8882E-15
- Minimum/Maximum MO magnitude 0.5686E+00 0.2333E+01
- 1 Broy./Diag. 0.40E+00 1.7 0.01029080 -31.2978850027 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685649554
- Hartree energy: 42.4115022876
- Exchange-correlation energy: -9.7142539435
- Coulomb (electron-electron) energy: 2.5271820288
- Maximum deviation from MO S-orthonormality 0.2743E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 2 Broy./Diag. 0.40E+00 3.8 0.00004873 -31.2981261256 -2.41E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685728254
- Hartree energy: 42.4116797897
- Exchange-correlation energy: -9.7142566345
- Coulomb (electron-electron) energy: 2.5271719173
- Maximum deviation from MO S-orthonormality 0.1554E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 3 Broy./Diag. 0.40E+00 3.8 0.00006209 -31.2979434444 1.83E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685825260
- Hartree energy: 42.4117179394
- Exchange-correlation energy: -9.7142578258
- Coulomb (electron-electron) energy: 2.5271710320
- Maximum deviation from MO S-orthonormality 0.1998E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 4 Broy./Diag. 0.40E+00 3.7 0.00001220 -31.2978967855 4.67E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685840346
- Hartree energy: 42.4117265376
- Exchange-correlation energy: -9.7142581652
- Coulomb (electron-electron) energy: 2.5271709797
- Maximum deviation from MO S-orthonormality 0.2665E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 5 Broy./Diag. 0.40E+00 3.7 0.00000203 -31.2978870181 9.77E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685843118
- Hartree energy: 42.4117277425
- Exchange-correlation energy: -9.7142582825
- Coulomb (electron-electron) energy: 2.5271711164
- Maximum deviation from MO S-orthonormality 0.1665E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 6 Broy./Diag. 0.40E+00 3.7 0.00000049 -31.2978856533 1.36E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842903
- Hartree energy: 42.4117280855
- Exchange-correlation energy: -9.7142583166
- Coulomb (electron-electron) energy: 2.5271711564
- Maximum deviation from MO S-orthonormality 0.3331E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 7 Broy./Diag. 0.40E+00 3.7 0.00000015 -31.2978853659 2.87E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842844
- Hartree energy: 42.4117280931
- Exchange-correlation energy: -9.7142583169
- Coulomb (electron-electron) energy: 2.5271711562
- Maximum deviation from MO S-orthonormality 0.1665E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 8 Broy./Diag. 0.40E+00 3.8 1.8482E-09 -31.2978853645 1.37E-09
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
- Overlap energy of the core charge distribution: 0.00000000005320
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06858428437271
- Hartree energy: 42.41172809307820
- Exchange-correlation energy: -9.71425831690215
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52717115622678
-
- Total energy: -31.29788536452624
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 0.000000
- 2 Si 1 4.000000 -0.000000
- 3 Si 1 4.000000 -0.000000
- 4 Si 1 4.000000 -0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31525593153154
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:33:43 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si -0.000000
- 2 Si 0.000000
- 3 Si 0.000000
- 4 Si 0.000000
- 5 Si -0.000000
- 6 Si -0.000000
- 7 Si -0.000000
- 8 Si -0.000000
- Total -0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
- [Y]=[ 0.00000000 26.08474943 -0.00254175 ]*[j]
- [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
- Dipole moment [Debye]
- X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24280735 -0.09105270 -0.09103786 -0.09103786
- -0.09103785 -0.09103785 -0.09102301 0.09083495
- 0.09085421 0.09085421 0.09085422 0.09085422
- 0.09087348 0.20027770 0.20028206 0.20028642
- Fermi Energy [eV] : 5.450071
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842852
- Hartree energy: 42.4117280996
- Exchange-correlation energy: -9.7142583173
- Coulomb (electron-electron) energy: 2.5271711562
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557053
-
- E(yz + 0.0010) E(yz - 0.0010) f(numerical)
- -31.29788536 -31.29788536 0.00000000
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 53
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 54
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 55
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 56
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 53
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 54
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 55
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 56
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000028 -0.0000000028
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0684180860
- Hartree energy: 42.4118974842
- Exchange-correlation energy: -9.7142610438
- Coulomb (electron-electron) energy: 2.5271618159
- Maximum deviation from MO S-orthonormality 0.1110E-14
- Minimum/Maximum MO magnitude 0.5689E+00 0.2338E+01
- 1 Broy./Diag. 0.40E+00 1.7 0.00842584 -31.2978848987 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685934061
- Hartree energy: 42.4118335218
- Exchange-correlation energy: -9.7142602976
- Coulomb (electron-electron) energy: 2.5271659371
- Maximum deviation from MO S-orthonormality 0.3775E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 2 Broy./Diag. 0.40E+00 3.8 0.00007821 -31.2977727948 1.12E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685896913
- Hartree energy: 42.4117519124
- Exchange-correlation energy: -9.7142591102
- Coulomb (electron-electron) energy: 2.5271707033
- Maximum deviation from MO S-orthonormality 0.2442E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 3 Broy./Diag. 0.40E+00 3.8 0.00009813 -31.2978569316 -8.41E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685851841
- Hartree energy: 42.4117337043
- Exchange-correlation energy: -9.7142585665
- Coulomb (electron-electron) energy: 2.5271711791
- Maximum deviation from MO S-orthonormality 0.1554E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 4 Broy./Diag. 0.40E+00 3.8 0.00001998 -31.2978791032 -2.22E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685844431
- Hartree energy: 42.4117290432
- Exchange-correlation energy: -9.7142583946
- Coulomb (electron-electron) energy: 2.5271712330
- Maximum deviation from MO S-orthonormality 0.1804E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 5 Broy./Diag. 0.40E+00 3.8 0.00000398 -31.2978843335 -5.23E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842825
- Hartree energy: 42.4117283727
- Exchange-correlation energy: -9.7142583399
- Coulomb (electron-electron) energy: 2.5271711788
- Maximum deviation from MO S-orthonormality 0.3331E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 6 Broy./Diag. 0.40E+00 3.8 0.00000056 -31.2978851099 -7.76E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842855
- Hartree energy: 42.4117281025
- Exchange-correlation energy: -9.7142583176
- Coulomb (electron-electron) energy: 2.5271711564
- Maximum deviation from MO S-orthonormality 0.2220E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 7 Broy./Diag. 0.40E+00 3.8 0.00000025 -31.2978853546 -2.45E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842867
- Hartree energy: 42.4117281002
- Exchange-correlation energy: -9.7142583175
- Coulomb (electron-electron) energy: 2.5271711565
- Maximum deviation from MO S-orthonormality 0.1998E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 8 Broy./Diag. 0.40E+00 3.8 2.4855E-09 -31.2978853557 -1.09E-09
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
- Overlap energy of the core charge distribution: 0.00000000005320
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06858428665182
- Hartree energy: 42.41172810020532
- Exchange-correlation energy: -9.71425831750335
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52717115653180
-
- Total energy: -31.29788535572121
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 0.000000
- 2 Si 1 4.000000 -0.000000
- 3 Si 1 4.000000 -0.000000
- 4 Si 1 4.000000 -0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31525593236587
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:34:16 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si -0.000000
- 2 Si 0.000000
- 3 Si 0.000000
- 4 Si 0.000000
- 5 Si -0.000000
- 6 Si -0.000000
- 7 Si -0.000000
- 8 Si -0.000000
- Total -0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
- [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
- [Z] [ 0.00254175 0.00000000 26.08474943 ] [k]
- Dipole moment [Debye]
- X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24280735 -0.09105270 -0.09103786 -0.09103786
- -0.09103785 -0.09103785 -0.09102300 0.09083496
- 0.09085421 0.09085421 0.09085422 0.09085422
- 0.09087347 0.20027771 0.20028206 0.20028641
- Fermi Energy [eV] : 5.450070
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842863
- Hartree energy: 42.4117280987
- Exchange-correlation energy: -9.7142583175
- Coulomb (electron-electron) energy: 2.5271711567
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549450
-
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 57
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 58
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 59
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 60
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 57
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 58
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 59
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 60
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0686269405
- Hartree energy: 42.4116849893
- Exchange-correlation energy: -9.7142574194
- Coulomb (electron-electron) energy: 2.5271730648
- Maximum deviation from MO S-orthonormality 0.6661E-15
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 1 Broy./Diag. 0.40E+00 1.7 0.00702102 -31.2978849147 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685821625
- Hartree energy: 42.4117012444
- Exchange-correlation energy: -9.7142576863
- Coulomb (electron-electron) energy: 2.5271721947
- Maximum deviation from MO S-orthonormality 0.1998E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 2 Broy./Diag. 0.40E+00 3.8 0.00006517 -31.2979137045 -2.88E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685830236
- Hartree energy: 42.4117219893
- Exchange-correlation energy: -9.7142580923
- Coulomb (electron-electron) energy: 2.5271712249
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 3 Broy./Diag. 0.40E+00 3.8 0.00008165 -31.2978925046 2.12E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685840706
- Hartree energy: 42.4117266411
- Exchange-correlation energy: -9.7142582486
- Coulomb (electron-electron) energy: 2.5271711418
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 4 Broy./Diag. 0.40E+00 3.8 0.00001666 -31.2978869620 5.54E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842471
- Hartree energy: 42.4117278504
- Exchange-correlation energy: -9.7142582971
- Coulomb (electron-electron) energy: 2.5271711364
- Maximum deviation from MO S-orthonormality 0.2331E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 5 Broy./Diag. 0.40E+00 3.8 0.00000338 -31.2978856247 1.34E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842862
- Hartree energy: 42.4117280244
- Exchange-correlation energy: -9.7142583112
- Coulomb (electron-electron) energy: 2.5271711503
- Maximum deviation from MO S-orthonormality 0.2442E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 6 Broy./Diag. 0.40E+00 3.8 0.00000044 -31.2978854256 1.99E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842859
- Hartree energy: 42.4117280984
- Exchange-correlation energy: -9.7142583173
- Coulomb (electron-electron) energy: 2.5271711564
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 7 Broy./Diag. 0.40E+00 3.7 0.00000021 -31.2978853580 6.76E-08
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842858
- Hartree energy: 42.4117280989
- Exchange-correlation energy: -9.7142583173
- Coulomb (electron-electron) energy: 2.5271711564
- Maximum deviation from MO S-orthonormality 0.2449E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 8 Broy./Diag. 0.40E+00 3.7 2.8968E-09 -31.2978853577 2.76E-10
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
- Overlap energy of the core charge distribution: 0.00000000005320
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06858428578018
- Hartree energy: 42.41172809888455
- Exchange-correlation energy: -9.71425831733843
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52717115643126
-
- Total energy: -31.29788535774870
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 0.000000
- 2 Si 1 4.000000 -0.000000
- 3 Si 1 4.000000 -0.000000
- 4 Si 1 4.000000 -0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31525593203536
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:34:49 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si -0.000000
- 2 Si -0.000000
- 3 Si -0.000000
- 4 Si -0.000000
- 5 Si -0.000000
- 6 Si 0.000000
- 7 Si -0.000000
- 8 Si -0.000000
- Total -0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
- [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
- [Z] [ -0.00254175 0.00000000 26.08474943 ] [k]
- Dipole moment [Debye]
- X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24280735 -0.09105270 -0.09103786 -0.09103786
- -0.09103785 -0.09103785 -0.09102301 0.09083495
- 0.09085421 0.09085421 0.09085422 0.09085422
- 0.09087348 0.20027770 0.20028206 0.20028642
- Fermi Energy [eV] : 5.450071
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842858
- Hartree energy: 42.4117280990
- Exchange-correlation energy: -9.7142583174
- Coulomb (electron-electron) energy: 2.5271711565
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557032
-
- E(zx + 0.0010) E(zx - 0.0010) f(numerical)
- -31.29788536 -31.29788536 0.00000000
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 61
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 62
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 63
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 64
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 61
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 62
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 63
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 64
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685795351
- Hartree energy: 42.4117332787
- Exchange-correlation energy: -9.7142582453
- Coulomb (electron-electron) energy: 2.5271705153
- Maximum deviation from MO S-orthonormality 0.6661E-15
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 1 Broy./Diag. 0.40E+00 1.7 0.00842535 -31.2978848566 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685847157
- Hartree energy: 42.4117313030
- Exchange-correlation energy: -9.7142582800
- Coulomb (electron-electron) energy: 2.5271707739
- Maximum deviation from MO S-orthonormality 0.2887E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 2 Broy./Diag. 0.40E+00 3.9 0.00007820 -31.2978816863 3.17E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685845378
- Hartree energy: 42.4117288202
- Exchange-correlation energy: -9.7142583236
- Coulomb (electron-electron) energy: 2.5271711036
- Maximum deviation from MO S-orthonormality 0.1665E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 3 Broy./Diag. 0.40E+00 3.8 0.00009782 -31.2978843907 -2.70E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685843254
- Hartree energy: 42.4117282726
- Exchange-correlation energy: -9.7142583213
- Coulomb (electron-electron) energy: 2.5271711489
- Maximum deviation from MO S-orthonormality 0.2665E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 4 Broy./Diag. 0.40E+00 3.9 0.00002001 -31.2978851484 -7.58E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842929
- Hartree energy: 42.4117281288
- Exchange-correlation energy: -9.7142583194
- Coulomb (electron-electron) energy: 2.5271711580
- Maximum deviation from MO S-orthonormality 0.1554E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 5 Broy./Diag. 0.40E+00 3.8 0.00000414 -31.2978853228 -1.74E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842858
- Hartree energy: 42.4117281085
- Exchange-correlation energy: -9.7142583180
- Coulomb (electron-electron) energy: 2.5271711569
- Maximum deviation from MO S-orthonormality 0.3109E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 6 Broy./Diag. 0.40E+00 3.9 0.00000050 -31.2978853488 -2.60E-08
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842859
- Hartree energy: 42.4117280992
- Exchange-correlation energy: -9.7142583174
- Coulomb (electron-electron) energy: 2.5271711564
- Maximum deviation from MO S-orthonormality 0.2442E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 7 Broy./Diag. 0.40E+00 3.8 0.00000025 -31.2978853573 -8.45E-09
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842860
- Hartree energy: 42.4117280991
- Exchange-correlation energy: -9.7142583174
- Coulomb (electron-electron) energy: 2.5271711565
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 8 Broy./Diag. 0.40E+00 3.8 2.4429E-09 -31.2978853574 -7.64E-11
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
- Overlap energy of the core charge distribution: 0.00000000005320
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06858428600433
- Hartree energy: 42.41172809908346
- Exchange-correlation energy: -9.71425831737488
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52717115646934
-
- Total energy: -31.29788535736209
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 0.000000
- 2 Si 1 4.000000 -0.000000
- 3 Si 1 4.000000 -0.000000
- 4 Si 1 4.000000 -0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31525593212526
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:35:22 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si -0.000000
- 2 Si -0.000000
- 3 Si -0.000000
- 4 Si -0.000000
- 5 Si -0.000000
- 6 Si 0.000000
- 7 Si -0.000000
- 8 Si -0.000000
- Total -0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
- [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
- [Z] [ 0.00000000 0.00254175 26.08474943 ] [k]
- Dipole moment [Debye]
- X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24280735 -0.09105270 -0.09103786 -0.09103786
- -0.09103785 -0.09103785 -0.09102300 0.09083496
- 0.09085421 0.09085421 0.09085422 0.09085422
- 0.09087347 0.20027771 0.20028206 0.20028641
- Fermi Energy [eV] : 5.450070
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842860
- Hartree energy: 42.4117280990
- Exchange-correlation energy: -9.7142583174
- Coulomb (electron-electron) energy: 2.5271711566
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357549461
-
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 65
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 66
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 67
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 68
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 65
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 66
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 67
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 68
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685841201
- Hartree energy: 42.4117285388
- Exchange-correlation energy: -9.7142581240
- Coulomb (electron-electron) energy: 2.5271706705
- Maximum deviation from MO S-orthonormality 0.1110E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 1 Broy./Diag. 0.40E+00 1.7 0.00702109 -31.2978848901 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685845031
- Hartree energy: 42.4117283508
- Exchange-correlation energy: -9.7142581985
- Coulomb (electron-electron) energy: 2.5271708592
- Maximum deviation from MO S-orthonormality 0.2665E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 2 Broy./Diag. 0.40E+00 3.7 0.00006517 -31.2978847697 1.20E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685844106
- Hartree energy: 42.4117281434
- Exchange-correlation energy: -9.7142582973
- Coulomb (electron-electron) energy: 2.5271711081
- Maximum deviation from MO S-orthonormality 0.2665E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 3 Broy./Diag. 0.40E+00 3.7 0.00008151 -31.2978851683 -3.99E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685843028
- Hartree energy: 42.4117281086
- Exchange-correlation energy: -9.7142583133
- Coulomb (electron-electron) energy: 2.5271711468
- Maximum deviation from MO S-orthonormality 0.2220E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 4 Broy./Diag. 0.40E+00 3.8 0.00001667 -31.2978853270 -1.59E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842886
- Hartree energy: 42.4117281002
- Exchange-correlation energy: -9.7142583171
- Coulomb (electron-electron) energy: 2.5271711558
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 5 Broy./Diag. 0.40E+00 3.7 0.00000346 -31.2978853533 -2.63E-08
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842857
- Hartree energy: 42.4117280996
- Exchange-correlation energy: -9.7142583172
- Coulomb (electron-electron) energy: 2.5271711561
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 6 Broy./Diag. 0.40E+00 3.8 0.00000041 -31.2978853571 -3.76E-09
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842859
- Hartree energy: 42.4117280992
- Exchange-correlation energy: -9.7142583173
- Coulomb (electron-electron) energy: 2.5271711564
- Maximum deviation from MO S-orthonormality 0.2665E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 7 Broy./Diag. 0.40E+00 4.0 0.00000020 -31.2978853574 -2.78E-10
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842860
- Hartree energy: 42.4117280991
- Exchange-correlation energy: -9.7142583174
- Coulomb (electron-electron) energy: 2.5271711564
- Maximum deviation from MO S-orthonormality 0.3109E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 8 Broy./Diag. 0.40E+00 3.9 2.6636E-09 -31.2978853574 -2.46E-11
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
- Overlap energy of the core charge distribution: 0.00000000005320
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06858428595842
- Hartree energy: 42.41172809910005
- Exchange-correlation energy: -9.71425831735997
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52717115642811
-
- Total energy: -31.29788535737650
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 0.000000
- 2 Si 1 4.000000 -0.000000
- 3 Si 1 4.000000 -0.000000
- 4 Si 1 4.000000 -0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31525593210243
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:35:55 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si -0.000000
- 2 Si 0.000000
- 3 Si 0.000000
- 4 Si -0.000000
- 5 Si -0.000000
- 6 Si 0.000000
- 7 Si -0.000000
- 8 Si -0.000000
- Total -0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
- [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
- [Z] [ 0.00000000 -0.00254175 26.08474943 ] [k]
- Dipole moment [Debye]
- X= 0.00000000 Y= 0.00000000 Z= 0.00000000 Total= 0.00000000
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24280735 -0.09105270 -0.09103786 -0.09103786
- -0.09103785 -0.09103785 -0.09102301 0.09083495
- 0.09085421 0.09085421 0.09085422 0.09085422
- 0.09087348 0.20027770 0.20028206 0.20028642
- Fermi Energy [eV] : 5.450071
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -32.0000000029 -0.0000000029
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000089
- Total charge density g-space grids: -0.0000000089
-
-
- Core Hamiltonian energy: 18.0685842859
- Hartree energy: 42.4117280990
- Exchange-correlation energy: -9.7142583174
- Coulomb (electron-electron) energy: 2.5271711565
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885357557035
-
- E(zy + 0.0010) E(zy - 0.0010) f(numerical)
- -31.29788536 -31.29788536 0.00000000
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 69
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.9504
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 70
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.9504
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 71
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.9504
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 72
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.9504
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 69
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 70
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 71
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 72
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0678430548
- Hartree energy: 42.4122282898
- Exchange-correlation energy: -9.7140446108
- Coulomb (electron-electron) energy: 2.5273192768
- Maximum deviation from MO S-orthonormality 0.8882E-15
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 1 Broy./Diag. 0.40E+00 0.9 0.00851957 -31.2979126913 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679133537
- Hartree energy: 42.4122025856
- Exchange-correlation energy: -9.7140443433
- Coulomb (electron-electron) energy: 2.5273210013
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 2 Broy./Diag. 0.40E+00 1.4 0.00007900 -31.2978678291 4.49E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679118261
- Hartree energy: 42.4121698607
- Exchange-correlation energy: -9.7140439130
- Coulomb (electron-electron) energy: 2.5273230134
- Maximum deviation from MO S-orthonormality 0.3109E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 3 Broy./Diag. 0.40E+00 1.4 0.00009896 -31.2979016512 -3.38E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679099763
- Hartree energy: 42.4121625469
- Exchange-correlation energy: -9.7140437036
- Coulomb (electron-electron) energy: 2.5273232247
- Maximum deviation from MO S-orthonormality 0.2442E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 4 Broy./Diag. 0.40E+00 1.4 0.00002019 -31.2979106055 -8.95E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679096715
- Hartree energy: 42.4121606444
- Exchange-correlation energy: -9.7140436358
- Coulomb (electron-electron) energy: 2.5273232519
- Maximum deviation from MO S-orthonormality 0.1554E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 5 Broy./Diag. 0.40E+00 1.4 0.00000411 -31.2979127449 -2.14E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679096043
- Hartree energy: 42.4121603717
- Exchange-correlation energy: -9.7140436141
- Coulomb (electron-electron) energy: 2.5273232309
- Maximum deviation from MO S-orthonormality 0.1776E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 6 Broy./Diag. 0.40E+00 1.4 0.00000053 -31.2979130631 -3.18E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679096053
- Hartree energy: 42.4121602549
- Exchange-correlation energy: -9.7140436046
- Coulomb (electron-electron) energy: 2.5273232217
- Maximum deviation from MO S-orthonormality 0.2442E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 7 Broy./Diag. 0.40E+00 1.4 0.00000025 -31.2979131695 -1.06E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679096056
- Hartree energy: 42.4121602541
- Exchange-correlation energy: -9.7140436046
- Coulomb (electron-electron) energy: 2.5273232218
- Maximum deviation from MO S-orthonormality 0.2220E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2335E+01
- 8 Broy./Diag. 0.40E+00 1.4 2.7558E-09 -31.2979131700 -4.88E-10
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
- Overlap energy of the core charge distribution: 0.00000000005310
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06790960562200
- Hartree energy: 42.41216025408416
- Exchange-correlation energy: -9.71404360462534
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52732322182539
-
- Total energy: -31.29791316999428
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31470571648747
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:36:08 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si -0.000000
- 2 Si 0.000000
- 3 Si 0.000000
- 4 Si 0.000000
- 5 Si 0.000000
- 6 Si 0.000000
- 7 Si 0.000000
- 8 Si 0.000000
- Total 0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
- [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
- [Z] [ 0.00000000 0.00000000 26.08729118 ] [k]
- Dipole moment [Debye]
- X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000001
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24281697 -0.09107454 -0.09107453 -0.09105289
- -0.09105289 -0.09105288 -0.09105288 0.09082051
- 0.09082051 0.09082051 0.09082051 0.09084796
- 0.09084796 0.20023178 0.20025568 0.20025569
- Fermi Energy [eV] : 5.449234
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999882 0.0000000118
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000058
- Total charge density g-space grids: 0.0000000058
-
-
- Core Hamiltonian energy: 18.0679096055
- Hartree energy: 42.4121602536
- Exchange-correlation energy: -9.7140436046
- Coulomb (electron-electron) energy: 2.5273232220
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297913170676384
-
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 73
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5003E-02 Volume (a.u.^3) 1080.7397
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 74
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2316E-01 Volume (a.u.^3) 1080.7397
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 75
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.7397
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 76
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6254 Volume (a.u.^3) 1080.7397
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 73
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 74
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 75
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 76
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000059
- Total charge density g-space grids: 0.0000000059
-
-
- Core Hamiltonian energy: 18.0695283166
- Hartree energy: 42.4110230791
- Exchange-correlation energy: -9.7144690721
- Coulomb (electron-electron) energy: 2.5270349680
- Maximum deviation from MO S-orthonormality 0.1110E-14
- Minimum/Maximum MO magnitude 0.5686E+00 0.2335E+01
- 1 Broy./Diag. 0.40E+00 0.8 0.00767726 -31.2978571015 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692440976
- Hartree energy: 42.4111260756
- Exchange-correlation energy: -9.7144700891
- Coulomb (electron-electron) energy: 2.5270279116
- Maximum deviation from MO S-orthonormality 0.1554E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 2 Broy./Diag. 0.40E+00 1.4 0.00006522 -31.2980393410 -1.82E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692502384
- Hartree energy: 42.4112580417
- Exchange-correlation energy: -9.7144718067
- Coulomb (electron-electron) energy: 2.5270197508
- Maximum deviation from MO S-orthonormality 0.1332E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 3 Broy./Diag. 0.40E+00 1.4 0.00008217 -31.2979029516 1.36E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692577144
- Hartree energy: 42.4112872247
- Exchange-correlation energy: -9.7144726564
- Coulomb (electron-electron) energy: 2.5270189382
- Maximum deviation from MO S-orthonormality 0.1804E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 4 Broy./Diag. 0.40E+00 1.4 0.00001661 -31.2978671423 3.58E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692589212
- Hartree energy: 42.4112944075
- Exchange-correlation energy: -9.7144729200
- Coulomb (electron-electron) energy: 2.5270188514
- Maximum deviation from MO S-orthonormality 0.1554E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 5 Broy./Diag. 0.40E+00 1.4 0.00000313 -31.2978590163 8.13E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692591694
- Hartree energy: 42.4112954392
- Exchange-correlation energy: -9.7144730090
- Coulomb (electron-electron) energy: 2.5270189451
- Maximum deviation from MO S-orthonormality 0.2442E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 6 Broy./Diag. 0.40E+00 1.4 0.00000053 -31.2978578255 1.19E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692591600
- Hartree energy: 42.4112958048
- Exchange-correlation energy: -9.7144730411
- Coulomb (electron-electron) energy: 2.5270189790
- Maximum deviation from MO S-orthonormality 0.1839E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 7 Broy./Diag. 0.40E+00 1.4 0.00000020 -31.2978575013 3.24E-07
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692591568
- Hartree energy: 42.4112958094
- Exchange-correlation energy: -9.7144730412
- Coulomb (electron-electron) energy: 2.5270189787
- Maximum deviation from MO S-orthonormality 0.1998E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2337E+01
- 8 Broy./Diag. 0.40E+00 1.4 2.1742E-09 -31.2978575000 1.37E-09
-
- *** SCF run converged in 8 steps ***
-
-
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
- Overlap energy of the core charge distribution: 0.00000000005329
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06925915683703
- Hartree energy: 42.41129580942435
- Exchange-correlation energy: -9.71447304116598
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52701897867321
-
- Total energy: -31.29785749997950
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31580625261593
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:36:20 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si -0.000000
- 2 Si -0.000000
- 3 Si -0.000000
- 4 Si -0.000000
- 5 Si 0.000000
- 6 Si 0.000000
- 7 Si 0.000000
- 8 Si 0.000000
- Total 0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= 0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
- [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
- [Z] [ 0.00000000 0.00000000 26.08220769 ] [k]
- Dipole moment [Debye]
- X= -0.00000000 Y= -0.00000000 Z= -0.00000000 Total= 0.00000000
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24279774 -0.09102282 -0.09102282 -0.09102281
- -0.09102281 -0.09100116 -0.09100115 0.09086047
- 0.09086047 0.09088793 0.09088793 0.09088794
- 0.09088794 0.20030844 0.20030845 0.20033235
- Fermi Energy [eV] : 5.451320
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999880 0.0000000120
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000060
- Total charge density g-space grids: 0.0000000060
-
-
- Core Hamiltonian energy: 18.0692591575
- Hartree energy: 42.4112958133
- Exchange-correlation energy: -9.7144730412
- Coulomb (electron-electron) energy: 2.5270189783
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297857495588431
-
- E(zz + 0.0010) E(zz - 0.0010) f(numerical)
- -31.29791317 -31.29785750 -0.02783754
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- PW_GRID| Information for grid number 77
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 78
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 79
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 80
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 77
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 78
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 79
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 80
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Initializing the DDAPC Environment
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
- ASPC order: 3
-
- B(1) = 3.000000
- B(2) = -3.428571
- B(3) = 1.928571
- B(4) = -0.571429
- B(5) = 0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999889 0.0000000111
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000051
- Total charge density g-space grids: 0.0000000051
-
-
- Core Hamiltonian energy: 18.0681548793
- Hartree energy: 42.4121646204
- Exchange-correlation energy: -9.7142651080
- Coulomb (electron-electron) energy: 2.5271465370
- Maximum deviation from MO S-orthonormality 0.1110E-14
- Minimum/Maximum MO magnitude 0.5690E+00 0.2340E+01
- 1 Broy./Diag. 0.40E+00 0.8 0.01233847 -31.2978850334 -3.13E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999889 0.0000000111
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000051
- Total charge density g-space grids: 0.0000000051
-
-
- Core Hamiltonian energy: 18.0686079917
- Hartree energy: 42.4119997823
- Exchange-correlation energy: -9.7142632926
- Coulomb (electron-electron) energy: 2.5271574041
- Maximum deviation from MO S-orthonormality 0.3331E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 2 Broy./Diag. 0.40E+00 1.4 0.00003042 -31.2975949437 2.90E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999889 0.0000000111
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000051
- Total charge density g-space grids: 0.0000000051
-
-
- Core Hamiltonian energy: 18.0685983339
- Hartree energy: 42.4117781693
- Exchange-correlation energy: -9.7142601836
- Coulomb (electron-electron) energy: 2.5271706018
- Maximum deviation from MO S-orthonormality 0.2220E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 3 Broy./Diag. 0.40E+00 1.4 0.00004021 -31.2978231055 -2.28E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999889 0.0000000111
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000051
- Total charge density g-space grids: 0.0000000051
-
-
- Core Hamiltonian energy: 18.0685859907
- Hartree energy: 42.4117371585
- Exchange-correlation energy: -9.7142588277
- Coulomb (electron-electron) energy: 2.5271713984
- Maximum deviation from MO S-orthonormality 0.2998E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 4 Broy./Diag. 0.40E+00 1.4 0.00000685 -31.2978751036 -5.20E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999889 0.0000000111
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000051
- Total charge density g-space grids: 0.0000000051
-
-
- Core Hamiltonian energy: 18.0685844462
- Hartree energy: 42.4117292942
- Exchange-correlation energy: -9.7142584790
- Coulomb (electron-electron) energy: 2.5271713668
- Maximum deviation from MO S-orthonormality 0.1443E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 5 Broy./Diag. 0.40E+00 1.4 0.00000086 -31.2978841636 -9.06E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999889 0.0000000111
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000051
- Total charge density g-space grids: 0.0000000051
-
-
- Core Hamiltonian energy: 18.0685842293
- Hartree energy: 42.4117283111
- Exchange-correlation energy: -9.7142583458
- Coulomb (electron-electron) energy: 2.5271711775
- Maximum deviation from MO S-orthonormality 0.1554E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 6 Broy./Diag. 0.40E+00 1.4 0.00000041 -31.2978852305 -1.07E-06
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999889 0.0000000111
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000051
- Total charge density g-space grids: 0.0000000051
-
-
- Core Hamiltonian energy: 18.0685842803
- Hartree energy: 42.4117281001
- Exchange-correlation energy: -9.7142583169
- Coulomb (electron-electron) energy: 2.5271711366
- Maximum deviation from MO S-orthonormality 0.2220E-14
- Minimum/Maximum MO magnitude 0.5688E+00 0.2336E+01
- 7 Broy./Diag. 0.40E+00 1.4 0.00000009 -31.2978853615 -1.31E-07
-
- *** SCF run converged in 7 steps ***
-
-
- Electronic density on regular grids: -31.9999999889 0.0000000111
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000051
- Total charge density g-space grids: 0.0000000051
-
- Overlap energy of the core charge distribution: 0.00000000005320
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06858428031992
- Hartree energy: 42.41172810014152
- Exchange-correlation energy: -9.71425831690866
- Coulomb Electron-Electron Interaction Energy
- - Already included in the total Hartree term 2.52717113659637
-
- Total energy: -31.29788536152222
-
- The electron density is written in cube file format to the file:
-
- Si_bulk8-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
- Electronic kinetic energy: 13.31525592094865
-
-
- LOWDIN POPULATION ANALYSIS
-
- *** 15:36:31 WARNING in population_analyses:lowdin_population_analysis :: ***
- *** Overlap matrix exhibits linear dependencies. At least some ***
- *** eigenvalues have been quenched. ***
-
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 -0.000000
- 6 Si 1 4.000000 0.000000
- 7 Si 1 4.000000 -0.000000
- 8 Si 1 4.000000 -0.000000
- # Total charge 32.000000 0.000000
-
- DDAP FULL DENSITY charges:
- Atom | Charge
-
- 1 Si -0.000000
- 2 Si 0.000000
- 3 Si 0.000000
- 4 Si 0.000000
- 5 Si 0.000000
- 6 Si 0.000000
- 7 Si 0.000000
- 8 Si 0.000000
- Total 0.000000
-
-
- ELECTRIC/MAGNETIC MOMENTS
- Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
- Charges
- Electronic= 32.00000000 Core= -32.00000000 Total= -0.00000000
- Dipole vectors are based on the periodic (Berry phase) operator.
- They are defined modulo integer multiples of the cell matrix [Debye].
- [X] [ 26.08474943 0.00000000 0.00000000 ] [i]
- [Y]=[ 0.00000000 26.08474943 0.00000000 ]*[j]
- [Z] [ 0.00000000 0.00000000 26.08474943 ] [k]
- Dipole moment [Debye]
- X= -0.00000003 Y= -0.00000003 Z= -0.00000002 Total= 0.00000004
-
- Eigenvalues of the occupied subspace spin 1
- ---------------------------------------------
- -0.24280735 -0.09103786 -0.09103786 -0.09103786
- -0.09103785 -0.09103785 -0.09103785 0.09085421
- 0.09085421 0.09085421 0.09085422 0.09085422
- 0.09085422 0.20028206 0.20028206 0.20028207
- Fermi Energy [eV] : 5.449952
-
- Lowest eigenvalues of the unoccupied subspace spin 1
- ---------------------------------------------
-
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999889 0.0000000111
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000051
- Total charge density g-space grids: 0.0000000051
-
-
- Core Hamiltonian energy: 18.0685842906
- Hartree energy: 42.4117280779
- Exchange-correlation energy: -9.7142583163
- Coulomb (electron-electron) energy: 2.5271711378
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885372811063
-
-
- **************************** NUMERICAL STRESS END *****************************
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885372811063
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 Si 0.00000000 0.00000000 0.00000000
- 2 1 Si 0.00000000 0.00000001 0.00000001
- 3 1 Si 0.00000001 0.00000001 0.00000000
- 4 1 Si 0.00000001 0.00000000 0.00000001
- 5 1 Si -0.00000001 -0.00000001 -0.00000001
- 6 1 Si -0.00000001 -0.00000001 -0.00000001
- 7 1 Si -0.00000001 -0.00000001 -0.00000001
- 8 1 Si -0.00000001 -0.00000001 -0.00000001
- SUM OF ATOMIC FORCES -0.00000000 -0.00000000 -0.00000000 0.00000000
-
- NUMERICAL STRESS TENSOR [GPa]
-
- X Y Z
- X 7.77641684 -0.00000106 -0.00000106
- Y -0.00000106 7.77641703 -0.00000106
- Z -0.00000106 -0.00000106 7.77641703
-
- 1/3 Trace(stress tensor): 7.77641697E+00
-
- Det(stress tensor) : 4.70260626E+02
-
-
- EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-
- 7.77641485 7.77641797 7.77641809
-
- 0.60042815 -0.79967815 0.00094549
- 0.56554741 0.42379757 -0.70749682
- 0.56536905 0.42533573 0.70671590
-
- -------------------------------------------------------------------------------
- - -
- - DBCSR STATISTICS -
- - -
- -------------------------------------------------------------------------------
- COUNTER CPU ACC ACC%
- number of processed stacks 552 0 0.0
- matmuls inhomo. stacks 0 0 0.0
- matmuls total 33044 0 0.0
- flops 13 x 8 x 13 3461120 0 0.0
- flops 13 x 13 x 16 33681024 0 0.0
- flops 13 x 32 x 13 41533440 0 0.0
- flops 13 x 16 x 13 117331968 0 0.0
- flops total 196007552 0 0.0
- marketing flops 222203904
- -------------------------------------------------------------------------------
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4524 cutoff [a.u.] 50.00
- count for grid 3: 7820 cutoff [a.u.] 16.67
- count for grid 4: 3064 cutoff [a.u.] 5.56
- total gridlevel count : 15768
-
- -------------------------------------------------------------------------------
- - -
- - MESSAGE PASSING PERFORMANCE -
- - -
- -------------------------------------------------------------------------------
-
- ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
- MP_Group 81 0.000
- MP_Bcast 158 0.001 4. 0.64
- MP_Allreduce 3181 0.004 53. 44.09
- MP_Sync 126084 0.008
- MP_Alltoall 8659 0.008 11498. 11862.63
- MP_Wait 12768 0.004
- MP_ISend 4256 0.017 39939. 9800.83
- MP_IRecv 4256 0.009 39939. 18018.53
- MP_Memory 11332 0.007
- -------------------------------------------------------------------------------
-
-
- -------------------------------------------------------------------------------
- - -
- - 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
+ 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.
@@ -7839,12 +1203,6 @@
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.
@@ -7870,27 +1228,48 @@
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
- CP2K 1 1.0 0.005 0.005 484.119 484.119
- qs_energies_scf 20 2.0 0.001 0.001 481.102 481.102
- scf_env_do_scf 20 3.0 0.001 0.001 437.601 437.601
- scf_env_do_scf_inner_loop 153 4.1 0.014 0.014 437.599 437.599
- qs_rho_update_rho 173 5.2 0.001 0.001 250.692 250.692
- calculate_rho_elec 173 6.2 246.940 246.940 250.691 250.691
- rebuild_ks_matrix 173 5.8 0.000 0.000 212.322 212.322
- qs_ks_build_kohn_sham_matrix 173 6.8 0.032 0.032 212.321 212.321
- qs_ks_update_qs_env 172 4.8 0.002 0.002 211.245 211.245
- sum_up_and_integrate 154 8.1 0.050 0.050 206.966 206.966
- integrate_v_rspace 154 9.1 205.181 205.181 206.916 206.916
- init_scf_run 20 3.0 0.002 0.002 29.407 29.407
- scf_env_initial_rho_setup 20 4.0 0.000 0.000 29.391 29.391
- wfi_extrapolate 20 5.0 0.002 0.002 28.197 28.197
- qs_forces 1 2.0 0.000 0.000 17.093 17.093
+ CP2K 1 1.0 0.003 0.004 6.157 6.158
+ qs_forces 1 2.0 0.073 0.215 6.084 6.084
+ qs_energies_scf 1 3.0 0.000 0.000 5.370 5.370
+ scf_env_do_scf 1 4.0 0.000 0.000 4.406 4.407
+ scf_env_do_scf_inner_loop 10 5.0 0.001 0.001 4.406 4.406
+ qs_rho_update_rho 11 6.0 0.000 0.000 2.351 2.351
+ calculate_rho_elec 11 7.0 1.663 1.778 2.351 2.351
+ rebuild_ks_matrix 11 6.7 0.000 0.000 2.106 2.335
+ qs_ks_build_kohn_sham_matrix 11 7.7 0.004 0.006 2.106 2.334
+ sum_up_and_integrate 11 8.7 0.003 0.003 1.835 2.063
+ integrate_v_rspace 11 9.7 1.675 1.904 1.831 2.060
+ qs_ks_update_qs_env 10 6.0 0.000 0.000 1.742 1.897
+ density_rs2pw 11 8.0 0.000 0.000 0.674 0.852
+ cp_dbcsr_sm_fm_multiply 17 7.6 0.000 0.000 0.469 0.730
+ rs_pw_transfer 96 10.1 0.001 0.002 0.542 0.722
+ dbcsr_complete_redistribute 58 9.9 0.457 0.719 0.459 0.721
+ copy_fm_to_dbcsr 58 8.8 0.000 0.000 0.456 0.717
+ qs_scf_loop_print 10 6.0 0.000 0.001 0.450 0.705
+ calculate_orthonormality 10 7.0 0.000 0.000 0.445 0.700
+ rs_pw_transfer_RS2PW_150 14 9.6 0.478 0.658 0.478 0.658
+ fft_wrap_pw1pw2 132 9.6 0.002 0.002 0.520 0.528
+ fft_wrap_pw1pw2_150 63 9.8 0.054 0.059 0.475 0.493
+ qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 0.368 0.441
+ init_scf_run 1 4.0 0.000 0.000 0.403 0.403
+ scf_env_initial_rho_setup 1 5.0 0.000 0.000 0.402 0.402
+ scf_post_calculation_gpw 1 4.0 0.000 0.000 0.373 0.373
+ fft3d_ps 132 11.6 0.209 0.222 0.363 0.370
+ build_core_hamiltonian_matrix_ 1 3.0 0.000 0.000 0.236 0.272
+ write_available_results 1 5.0 0.000 0.000 0.237 0.237
+ write_mo_free_results 1 6.0 0.002 0.003 0.237 0.237
+ pw_to_cube 7 6.9 0.184 0.187 0.184 0.187
+ gspace_mixing 9 6.0 0.007 0.009 0.186 0.186
+ qs_energies_init_hamiltonians 1 4.0 0.000 0.000 0.185 0.185
+ potential_pw2rs 11 10.7 0.000 0.000 0.155 0.155
+ build_core_ppnl_forces 1 4.0 0.127 0.145 0.127 0.145
+ build_core_hamiltonian_matrix 1 5.0 0.000 0.000 0.142 0.142
-------------------------------------------------------------------------------
- **** **** ****** ** PROGRAM ENDED AT 2016-05-09 15:36:31.456
- ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ **** **** ****** ** PROGRAM ENDED AT 2016-06-14 14:10:17.326
+ ***** ** *** *** ** PROGRAM RAN ON lenovo700
** **** ****** PROGRAM RAN BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 11416
+ ***** ** ** ** ** PROGRAM PROCESS ID 10797
**** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
ab-base/parsers/cp2k/test/unittests/c
p2k_2.6.2/energy_force
diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py
index d99e2dd3a1155ac703476410d59195dd5f56c488..65a2f38272d79a263e1510c23276a92bee602769 100644
--- a/test/unittests/cp2k_2.6.2/run_tests.py
+++ b/test/unittests/cp2k_2.6.2/run_tests.py
@@ -293,6 +293,10 @@ class TestEnergyForce(unittest.TestCase):
result = self.results["number_of_spin_channels"]
self.assertEqual(result, 1)
+ def test_electronic_structure_method(self):
+ result = self.results["electronic_structure_method"]
+ self.assertEqual(result, "DFT")
+
def test_energy_change_scf_iteration(self):
energy_change = self.results["energy_change_scf_iteration"]
expected_result = convert_unit(np.array(-3.22E+01), "hartree")
@@ -305,12 +309,12 @@ class TestEnergyForce(unittest.TestCase):
def test_energy_total(self):
result = self.results["energy_total"]
- expected_result = convert_unit(np.array(-31.297885372811063), "hartree")
+ expected_result = convert_unit(np.array(-31.297885372811074), "hartree")
self.assertTrue(np.array_equal(result, expected_result))
def test_electronic_kinetic_energy(self):
result = self.results["electronic_kinetic_energy"]
- expected_result = convert_unit(np.array(13.31525592466418), "hartree")
+ expected_result = convert_unit(np.array(13.31525592466419), "hartree")
self.assertTrue(np.array_equal(result, expected_result))
def test_atom_forces(self):
@@ -332,7 +336,7 @@ class TestEnergyForce(unittest.TestCase):
def test_atom_label(self):
atom_labels = self.results["atom_labels"]
- expected_labels = np.array(8*["Si"])
+ expected_labels = np.array(8*["Si1"])
self.assertTrue(np.array_equal(atom_labels, expected_labels))
def test_simulation_cell(self):
@@ -386,6 +390,24 @@ class TestEnergyForce(unittest.TestCase):
charge = self.results["total_charge"]
self.assertEqual(charge, 0)
+ def test_section_basis_set_atom_centered(self):
+ basis = self.results["section_basis_set_atom_centered"][0]
+ name = basis["basis_set_atom_centered_short_name"][0]
+ number = basis["basis_set_atom_number"][0]
+ self.assertEquals(name, "DZVP-GTH-PADE")
+ self.assertEquals(number, 14)
+
+ def test_section_method_atom_kind(self):
+ kind = self.results["section_method_atom_kind"][0]
+ self.assertEqual(kind["method_atom_kind_atom_number"][0], 14)
+ self.assertEqual(kind["method_atom_kind_label"][0], "Si1")
+
+ def test_section_method_basis_set(self):
+ kind = self.results["section_method_basis_set"][0]
+ self.assertEqual(kind["method_basis_set_kind"][0], "wavefunction")
+ self.assertEqual(kind["number_of_basis_sets_atom_centered"][0], 1)
+ self.assertTrue(np.array_equal(kind["mapping_section_method_basis_set_atom_centered"][0], np.array([[0,0]])))
+
def test_single_configuration_calculation_converged(self):
result = self.results["single_configuration_calculation_converged"]
self.assertTrue(result)
@@ -406,9 +428,9 @@ class TestEnergyForce(unittest.TestCase):
result = self.results["stress_tensor"]
expected_result = convert_unit(
np.array([
- [7.77641684, -0.00000106, -0.00000106],
- [-0.00000106, 7.77641703, -0.00000106],
- [-0.00000106, -0.00000106, 7.77641703],
+ [7.77640934, -0.00000098, -0.00000099],
+ [-0.00000098, 7.77640935, -0.00000101],
+ [-0.00000099, -0.00000101, 7.77640935],
]),
"GPa"
)
@@ -416,26 +438,26 @@ class TestEnergyForce(unittest.TestCase):
def test_stress_tensor_eigenvalues(self):
result = self.results["x_cp2k_stress_tensor_eigenvalues"]
- expected_result = convert_unit(np.array([7.77641809, 7.77641797, 7.77641485]), "GPa")
+ expected_result = convert_unit(np.array([7.77640735, 7.77641033, 7.77641036]), "GPa")
self.assertTrue(np.array_equal(result, expected_result))
def test_stress_tensor_eigenvectors(self):
result = self.results["x_cp2k_stress_tensor_eigenvectors"]
expected_result = np.array([
- [0.00094549, -0.79967815, 0.60042815],
- [-0.70749682, 0.42379757, 0.56554741],
- [0.70671590, 0.42533573, 0.56536905],
+ [0.57490332, -0.79965737, -0.17330395],
+ [0.57753686, 0.54662171, -0.60634634],
+ [0.57960102, 0.24850110, 0.77608624],
])
self.assertTrue(np.array_equal(result, expected_result))
def test_stress_tensor_determinant(self):
result = self.results["x_cp2k_stress_tensor_determinant"]
- expected_result = convert_unit(4.70260626E+02, "GPa^3")
+ expected_result = convert_unit(4.70259243E+02, "GPa^3")
self.assertTrue(np.array_equal(result, expected_result))
def test_stress_tensor_one_third_of_trace(self):
result = self.results["x_cp2k_stress_tensor_one_third_of_trace"]
- expected_result = convert_unit(7.77641697E+00, "GPa")
+ expected_result = convert_unit(7.77640934E+00, "GPa")
self.assertTrue(np.array_equal(result, expected_result))
def test_program_basis_set_type(self):
@@ -969,6 +991,26 @@ class TestMDEnsembles(unittest.TestCase):
self.assertTrue(np.array_equal(expected_cell_start, simulation_cell[0,:,:]))
self.assertTrue(np.array_equal(expected_cell_end, simulation_cell[-1,:,:]))
+
+#===============================================================================
+class TestElectronicStructureMethod(unittest.TestCase):
+
+ def test_mp2(self):
+ results = get_results("electronic_structure_method/mp2", "section_run")
+ result = results["electronic_structure_method"]
+ self.assertEqual(result, "MP2")
+
+ def test_dft_plus_u(self):
+ results = get_results("electronic_structure_method/dft_plus_u", "section_run")
+ result = results["electronic_structure_method"]
+ self.assertEqual(result, "DFT+U")
+
+ def test_rpa(self):
+ results = get_results("electronic_structure_method/rpa", "section_run")
+ result = results["electronic_structure_method"]
+ self.assertEqual(result, "RPA")
+
+
#===============================================================================
if __name__ == '__main__':
logger = logging.getLogger("cp2kparser")
@@ -990,5 +1032,6 @@ if __name__ == '__main__':
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajectory))
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMD))
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDEnsembles))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestElectronicStructureMethod))
alltests = unittest.TestSuite(suites)
unittest.TextTestRunner(verbosity=0).run(alltests)