diff --git a/dependencies/nomad-dos-fingerprints b/dependencies/nomad-dos-fingerprints
index bb633623789ee9850873ba0b16a32c66c8265558..562ae7d26fa108c7c31ebe38775c767aba1e642c 160000
--- a/dependencies/nomad-dos-fingerprints
+++ b/dependencies/nomad-dos-fingerprints
@@ -1 +1 @@
-Subproject commit bb633623789ee9850873ba0b16a32c66c8265558
+Subproject commit 562ae7d26fa108c7c31ebe38775c767aba1e642c
diff --git a/dependencies/parsers/exciting b/dependencies/parsers/exciting
index 2849061c5212de8e2845ec0c3ed96b7a7f4e67d9..7636d097167089c24ab6b9253083c0284b430cab 160000
--- a/dependencies/parsers/exciting
+++ b/dependencies/parsers/exciting
@@ -1 +1 @@
-Subproject commit 2849061c5212de8e2845ec0c3ed96b7a7f4e67d9
+Subproject commit 7636d097167089c24ab6b9253083c0284b430cab
diff --git a/dependencies/parsers/fhi-aims b/dependencies/parsers/fhi-aims
index ca7513c0e23b20d738f65b081b482e74a8d0527d..d342d8a14dc49d528fe7ca867c3f5891d8b73077 160000
--- a/dependencies/parsers/fhi-aims
+++ b/dependencies/parsers/fhi-aims
@@ -1 +1 @@
-Subproject commit ca7513c0e23b20d738f65b081b482e74a8d0527d
+Subproject commit d342d8a14dc49d528fe7ca867c3f5891d8b73077
diff --git a/dependencies/parsers/vasp b/dependencies/parsers/vasp
index ba060d7c8cb902d16e47ca382ef986662a5f3fa4..1a0c8cb0801375a78134c67f7a6d31319a338503 160000
--- a/dependencies/parsers/vasp
+++ b/dependencies/parsers/vasp
@@ -1 +1 @@
-Subproject commit ba060d7c8cb902d16e47ca382ef986662a5f3fa4
+Subproject commit 1a0c8cb0801375a78134c67f7a6d31319a338503
diff --git a/nomad/metainfo/metainfo.py b/nomad/metainfo/metainfo.py
index eb845b4d9a15cea2871777b55863cb23797a67a1..dc7c0b04056870ba207f9e898d81cb57e828e50d 100644
--- a/nomad/metainfo/metainfo.py
+++ b/nomad/metainfo/metainfo.py
@@ -822,20 +822,21 @@ class MSection(metaclass=MObjectMeta): # TODO find a way to make this a subclas
(quantity_def, value))
value = value.to(quantity_def.unit).magnitude
- if len(quantity_def.shape) > 0 and type(value) != np.ndarray:
- try:
- value = np.asarray(value)
- except TypeError:
- raise TypeError(
- 'Could not convert value %s of %s to a numpy array' %
- (value, quantity_def))
- elif type(value) != quantity_def.type.type:
- try:
- value = quantity_def.type.type(value)
- except TypeError:
- raise TypeError(
- 'Could not convert value %s of %s to a numpy scalar' %
- (value, quantity_def))
+ if type(value) != np.ndarray:
+ if len(quantity_def.shape) > 0:
+ try:
+ value = np.asarray(value)
+ except TypeError:
+ raise TypeError(
+ 'Could not convert value %s of %s to a numpy array' %
+ (value, quantity_def))
+ elif type(value) != quantity_def.type.type:
+ try:
+ value = quantity_def.type.type(value)
+ except TypeError:
+ raise TypeError(
+ 'Could not convert value %s of %s to a numpy scalar' %
+ (value, quantity_def))
return self.__check_np(quantity_def, value)
diff --git a/nomad/normalizing/band_structure.py b/nomad/normalizing/band_structure.py
index 2d68a8ca6f555517b4ce6718b2a7e36f01cbdb15..b001a89f7306e758d335d3fcde30c91ff92c4b16 100644
--- a/nomad/normalizing/band_structure.py
+++ b/nomad/normalizing/band_structure.py
@@ -52,12 +52,29 @@ class BandStructureNormalizer(Normalizer):
system = scc.single_configuration_calculation_to_system_ref
for band in scc.section_k_band:
- if band.band_structure_kind != "vibrational":
+ valid_band = self.validate_band(band)
+ if valid_band:
self.add_reciprocal_cell(band, system)
self.add_brillouin_zone(band)
self.add_band_gaps(band, energy_reference)
self.add_path_labels(band, system)
+ def validate_band(self, band: section_k_band) -> bool:
+ """Used to check that a band has all required information for normalization.
+ """
+ if band.band_structure_kind == "vibrational":
+ return False
+ if len(band.section_k_band_segment) == 0:
+ self.logger.info("Could not normalize band structure as band segments are missing.")
+ return False
+ for segment in band.section_k_band_segment:
+ seg_k_points = segment.band_k_points
+ seg_energies = segment.band_energies
+ if seg_k_points is None or seg_energies is None:
+ self.logger.info("Could not normalize band structure as energies or k points are missing.")
+ return False
+ return True
+
def add_reciprocal_cell(self, band: section_k_band, system: section_system):
"""A reciprocal cell for this calculation. If the original unit cell is
not a primitive one, then we will use the one given by spglib.
@@ -143,21 +160,12 @@ class BandStructureNormalizer(Normalizer):
# Gather the energies and k points from each segment into one big
# array
reciprocal_cell = reciprocal_cell.magnitude
- valence_band_maximum = energy_reference.magnitude
path: np.array = []
energies: np.array = []
for segment in band.section_k_band_segment:
- try:
- seg_k_points = segment.band_k_points
- seg_energies = segment.band_energies
- except Exception:
- return
- if seg_k_points is None or seg_energies is None:
- self.logger.info("Could not resolve band gaps as energies or k points are missing.")
- return
- else:
- seg_energies = seg_energies.magnitude
-
+ seg_k_points = segment.band_k_points
+ seg_energies = segment.band_energies
+ seg_energies = seg_energies.magnitude
seg_energies = np.swapaxes(seg_energies, 1, 2)
path.append(seg_k_points)
energies.append(seg_energies)
@@ -168,10 +176,7 @@ class BandStructureNormalizer(Normalizer):
# Handle spin channels separately to find gaps for spin up and down
n_channels = energies.shape[0] # pylint: disable=E1136 # pylint/issues/3139
for channel in range(n_channels):
- if n_channels == 1:
- vbm = valence_band_maximum
- else:
- vbm = valence_band_maximum[channel]
+ eref = energy_reference.magnitude[channel]
channel_energies = energies[channel, :, :]
lower_defined = False
upper_defined = False
@@ -194,17 +199,17 @@ class BandStructureNormalizer(Normalizer):
# If any of the bands band crosses the Fermi level, there is no
# band gap
- if band_min_tol <= vbm and band_max_tol >= vbm:
+ if band_min_tol <= eref and band_max_tol >= eref:
break
# Whole band below Fermi level, save the current highest
# occupied band point
- elif band_min_tol <= vbm and band_max_tol <= vbm:
+ elif band_min_tol <= eref and band_max_tol <= eref:
gap_lower_energy = band_max
gap_lower_idx = band_maxima_idx[band_idx]
lower_defined = True
# Whole band above Fermi level, save the current lowest
# unoccupied band point
- elif band_min_tol >= vbm:
+ elif band_min_tol >= eref:
gap_upper_energy = band_min
gap_upper_idx = band_minima_idx[band_idx]
upper_defined = True
@@ -280,12 +285,6 @@ class BandStructureNormalizer(Normalizer):
# parser are overridden, because one cannot ascertain that those labels
# are consistent across codes.
for segment in band.section_k_band_segment:
-
- seg_k_points = segment.band_k_points
- if seg_k_points is None:
- self.logger.info("Could not resolve band path as k points are missing.")
- return
-
start_point_cartesian = np.dot(segment.band_k_points[0], reciprocal_cell_trans)
end_point_cartesian = np.dot(segment.band_k_points[-1], reciprocal_cell_trans)
diff --git a/nomad/normalizing/dos.py b/nomad/normalizing/dos.py
index 5e351f528a3bbfdb3add3c6a644db62b29135cff..10b0633e547f91a6856dda5735d3eb2d5f71e5cc 100644
--- a/nomad/normalizing/dos.py
+++ b/nomad/normalizing/dos.py
@@ -14,8 +14,8 @@
import numpy as np
+from nomad import config
from nomad_dos_fingerprints import DOSFingerprint
-
from nomad.datamodel.metainfo.public import section_dos_fingerprint
from nomad.atomutils import get_volume
@@ -45,15 +45,16 @@ class DosNormalizer(Normalizer):
for dos in section_dos:
dos_values = dos.dos_values
- if dos_values is None:
- # section dos without dos_values
+ dos_energies = dos.dos_energies
+ energy_reference_fermi = scc.energy_reference_fermi
+ if dos_energies is None or dos_values is None or energy_reference_fermi is None:
continue
+ # Normalize DOS values to be 1/J/atom/m^3
system = scc.single_configuration_calculation_to_system_ref
if system is None:
self.logger.error('referenced system for dos calculation could not be found')
continue
-
atom_positions = system.atom_positions
lattice_vectors = system.lattice_vectors
if atom_positions is None:
@@ -62,25 +63,75 @@ class DosNormalizer(Normalizer):
if lattice_vectors is None:
self.logger.error('required quantity lattice_vectors is not available')
return
-
number_of_atoms = np.shape(atom_positions)[0]
unit_cell_volume = get_volume(lattice_vectors.magnitude)
-
- # Final quantities
- dos_normed = dos_values / (number_of_atoms * unit_cell_volume)
+ dos_values_normalized = dos_values / (number_of_atoms * unit_cell_volume)
+
+ # Normalize energies so that they are normalized to HOMO.
+ i_channel = 0
+ fermi_energy = energy_reference_fermi[i_channel]
+ fermi_idx = (np.abs(dos_energies - fermi_energy)).argmin()
+ energy_threshold = config.normalize.band_structure_energy_tolerance
+ value_threshold = 1e-8 # The DOS value that is considered to be zero
+ homo_found = False
+ zero_found = False
+ energy_reference = fermi_energy
+
+ # Walk through the energies in descencing direction to see if a
+ # gap is nearby (see energy_threshold). If gap found, continue
+ # until HOMO found
+ idx = fermi_idx
+ while True:
+ try:
+ value = dos_values_normalized[i_channel, idx]
+ energy_distance = fermi_energy - dos_energies[idx]
+ except IndexError:
+ break
+ if energy_distance.magnitude > energy_threshold and not zero_found:
+ break
+ if value <= value_threshold:
+ zero_found = True
+ if zero_found and value > value_threshold:
+ energy_reference = dos_energies[idx + 1]
+ homo_found = True
+ break
+ idx -= 1
+ # If gap was not found in descending direction, check the
+ # ascending direction for a nearby (see energy_threshold) HOMO
+ # value
+ if not homo_found:
+ idx = fermi_idx + 1
+ while True:
+ try:
+ value = dos_values_normalized[i_channel, idx]
+ energy_distance = dos_energies[idx] - fermi_energy
+ except IndexError:
+ break
+ if energy_distance.magnitude > energy_threshold:
+ break
+ if value <= value_threshold:
+ energy_reference = dos_energies[idx]
+ break
+ idx += 1
+
+ dos_energies_normalized = dos_energies - energy_reference
# Data for DOS fingerprint
dos_fingerprint = None
try:
- dos_energies = dos.dos_energies
- dos_fingerprint = DOSFingerprint().calculate(np.array(dos_energies), dos_values)
+ dos_fingerprint = DOSFingerprint().calculate(
+ dos_energies_normalized.magnitude,
+ dos_values_normalized,
+ n_atoms=number_of_atoms
+ )
except Exception as e:
self.logger.error('could not generate dos fingerprint', exc_info=e)
# Add quantities to NOMAD's Metainfo
scc_url = '/section_run/0/section_single_configuration_calculation/%d/section_dos/0' % scc.m_parent_index
self._backend.openContext(scc_url)
- dos.dos_values_normalized = dos_normed
+ dos.dos_values_normalized = dos_values_normalized
+ dos.dos_energies_normalized = dos_energies_normalized
if dos_fingerprint is not None:
sec_dos_fingerprint = dos.m_create(section_dos_fingerprint)
sec_dos_fingerprint.bins = dos_fingerprint.bins
diff --git a/ops/helm/nomad/templates/gui-deployment.yml b/ops/helm/nomad/templates/gui-deployment.yml
index 0a50d737bfd49c416f3f327aa3d8b769bd7c6078..35955e501f6ab5eae93b2d3dfedee4bf53e4b9bb 100644
--- a/ops/helm/nomad/templates/gui-deployment.yml
+++ b/ops/helm/nomad/templates/gui-deployment.yml
@@ -18,6 +18,11 @@ data:
proxy_read_timeout {{ .Values.proxy.timeout }};
{{ if .Values.gui.gzip }}
+ gzip_min_length 1000;
+ gzip_buffers 4 8k;
+ gzip_http_version 1.0;
+ gzip_disable "msie6";
+ gzip_vary on;
gzip on;
gzip_proxied any;
gzip_types
diff --git a/requirements.txt b/requirements.txt
index fa51b5f2e78ef0e56490f0f5a146c0082adaaab5..52b8d6f72995a7341ea22ced2182b977588f8e9c 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -35,7 +35,7 @@ parmed==3.0.0
mdtraj
mdanalysis
nomadcore
-nomadDOSfingerprints
+nomad_dos_fingerprints
# [infrastructure]
optimade
diff --git a/tests/data/normalizers/dos/dos_si_exciting/INFO.OUT b/tests/data/normalizers/dos/dos_si_exciting/INFO.OUT
new file mode 100644
index 0000000000000000000000000000000000000000..68ac32ca5c62e357608f0142959cfca2a8697aa6
--- /dev/null
+++ b/tests/data/normalizers/dos/dos_si_exciting/INFO.OUT
@@ -0,0 +1,518 @@
+================================================================================
+| EXCITING CARBON started =
+| version hash id: 73900701ef032aa97aeb07ce43a791d723614420 =
+| MPI version using 16 processor(s) =
+| =
+| Date (DD-MM-YYYY) : 21-12-2017 =
+| Time (hh:mm:ss) : 12:56:13 =
+| =
+| All units are atomic (Hartree, Bohr, etc.) =
+================================================================================
+
+********************************************************************************
+| Ground-state run starting from atomic densities *
+********************************************************************************
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+| Starting initialization +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+
+ Lattice vectors (cartesian) :
+ 5.1315533366 5.1315533366 0.0000000000
+ 5.1315533366 0.0000000000 5.1315533366
+ 0.0000000000 5.1315533366 5.1315533366
+
+ Reciprocal lattice vectors (cartesian) :
+ 0.6122108546 0.6122108546 -0.6122108546
+ 0.6122108546 -0.6122108546 0.6122108546
+ -0.6122108546 0.6122108546 0.6122108546
+
+ Unit cell volume : 270.2567422984
+ Brillouin zone volume : 0.9178317304
+
+ Species : 1 (Si)
+ parameters loaded from : Si.xml
+ name : silicon
+ nuclear charge : -14.00000000
+ electronic charge : 14.00000000
+ atomic mass : 51196.73454000
+ muffin-tin radius : 2.10000000
+ # of radial points in muffin-tin : 300
+
+ atomic positions (lattice) :
+ 1 : 0.00000000 0.00000000 0.00000000
+ 2 : 0.25000000 0.25000000 0.25000000
+
+ Total number of atoms per unit cell : 2
+
+ Spin treatment : spin-unpolarised
+
+ Number of Bravais lattice symmetries : 48
+ Number of crystal symmetries : 48
+
+ k-point grid : 8 8 8
+ Total number of k-points : 29
+ k-point set is reduced with crystal symmetries
+
+ R^MT_min * |G+k|_max (rgkmax) : 12.00000000
+ Species with R^MT_min : 1 (Si)
+ Maximum |G+k| for APW functions : 5.71428571
+ Maximum |G| for potential and density : 22.00000000
+
+ G-vector grid sizes : 54 54 54
+ Total number of G-vectors : 48671
+
+ Maximum angular momentum used for
+ APW functions : 12
+ computing H and O matrix elements : 12
+ potential and density : 12
+ inner part of muffin-tin : 2
+
+ Total nuclear charge : -28.00000000
+ Total electronic charge : 28.00000000
+ Total core charge : 20.00000000
+ Total valence charge : 8.00000000
+
+ Number of empty states : 5
+ Total number of valence states : 10
+
+ Maximum Hamiltonian size : 893
+ Maximum number of plane-waves : 877
+ Total number of local-orbitals : 16
+
+ Exchange-correlation type : 3
+ Perdew-Wang, Phys. Rev. B 45, 13244 (1992)
+
+ Smearing scheme : Gaussian
+ Smearing width : 0.00100000
+
+ Using multisecant Broyden potential mixing
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+| Ending initialization +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+
+********************************************************************************
+| Groundstate module started *
+********************************************************************************
+ Output level for this task is set to normal
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+| Self-consistent loop started +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Density and potential initialised from atomic data
+
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+| SCF iteration number : 1 +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Total energy : -578.99539516
+ _______________________________________________________________
+ Fermi energy : 0.18580054
+ Kinetic energy : 578.46435259
+ Coulomb energy : -1117.73566961
+ Exchange energy : -37.57679759
+ Correlation energy : -2.14728054
+
+ DOS at Fermi energy (states/Ha/cell) : 0.00000000
+
+ Electron charges :
+ core : 20.00000000
+ core leakage : 0.00463598
+ valence : 8.00000000
+ interstitial : 3.80904070
+ charge in muffin-tin spheres :
+ atom 1 Si : 12.09547965
+ atom 2 Si : 12.09547965
+ total charge in muffin-tins : 24.19095930
+ total charge : 28.00000000
+
+ Estimated fundamental gap : 0.03462909
+ valence-band maximum at 1 0.0000 0.0000 0.0000
+ conduction-band minimum at 18 0.3750 0.3750 0.0000
+
+ Wall time (seconds) : 3.63
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+| SCF iteration number : 2 +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Total energy : -578.60032358
+ _______________________________________________________________
+ Fermi energy : 0.18990164
+ Kinetic energy : 578.72795867
+ Coulomb energy : -1117.61887580
+ Exchange energy : -37.56280618
+ Correlation energy : -2.14660028
+
+ DOS at Fermi energy (states/Ha/cell) : 0.00000000
+
+ Electron charges :
+ core : 20.00000000
+ core leakage : 0.00464369
+ valence : 8.00000000
+ interstitial : 3.84213670
+ charge in muffin-tin spheres :
+ atom 1 Si : 12.07893165
+ atom 2 Si : 12.07893165
+ total charge in muffin-tins : 24.15786330
+ total charge : 28.00000000
+
+ Estimated fundamental gap : 0.02953903
+ valence-band maximum at 1 0.0000 0.0000 0.0000
+ conduction-band minimum at 18 0.3750 0.3750 0.0000
+
+ Wall time (seconds) : 5.61
+
+ RMS change in effective potential (target) : 0.265221E-01 ( 0.100000E-05)
+ Absolute change in total energy (target) : 0.395072 ( 0.100000E-05)
+ Charge distance (target) : 0.304247E-02 ( 0.100000E-04)
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+| SCF iteration number : 3 +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Total energy : -578.34251663
+ _______________________________________________________________
+ Fermi energy : 0.19281130
+ Kinetic energy : 578.90508188
+ Coulomb energy : -1117.54793205
+ Exchange energy : -37.55354259
+ Correlation energy : -2.14612387
+
+ DOS at Fermi energy (states/Ha/cell) : 0.00000000
+
+ Electron charges :
+ core : 20.00000000
+ core leakage : 0.00464340
+ valence : 8.00000000
+ interstitial : 3.86637515
+ charge in muffin-tin spheres :
+ atom 1 Si : 12.06681242
+ atom 2 Si : 12.06681242
+ total charge in muffin-tins : 24.13362485
+ total charge : 28.00000000
+
+ Estimated fundamental gap : 0.02578522
+ valence-band maximum at 1 0.0000 0.0000 0.0000
+ conduction-band minimum at 18 0.3750 0.3750 0.0000
+
+ Wall time (seconds) : 7.63
+
+ RMS change in effective potential (target) : 0.181777E-01 ( 0.100000E-05)
+ Absolute change in total energy (target) : 0.257807 ( 0.100000E-05)
+ Charge distance (target) : 0.223963E-02 ( 0.100000E-04)
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+| SCF iteration number : 4 +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Total energy : -578.21265139
+ _______________________________________________________________
+ Fermi energy : 0.19664897
+ Kinetic energy : 579.02996575
+ Coulomb energy : -1117.55023548
+ Exchange energy : -37.54682191
+ Correlation energy : -2.14555976
+
+ DOS at Fermi energy (states/Ha/cell) : 0.00000000
+
+ Electron charges :
+ core : 20.00000000
+ core leakage : 0.00459227
+ valence : 8.00000000
+ interstitial : 3.90179540
+ charge in muffin-tin spheres :
+ atom 1 Si : 12.04910230
+ atom 2 Si : 12.04910230
+ total charge in muffin-tins : 24.09820460
+ total charge : 28.00000000
+
+ Estimated fundamental gap : 0.01972886
+ valence-band maximum at 1 0.0000 0.0000 0.0000
+ conduction-band minimum at 18 0.3750 0.3750 0.0000
+
+ Wall time (seconds) : 9.67
+
+ RMS change in effective potential (target) : 0.135591E-02 ( 0.100000E-05)
+ Absolute change in total energy (target) : 0.129865 ( 0.100000E-05)
+ Charge distance (target) : 0.355450E-02 ( 0.100000E-04)
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+| SCF iteration number : 5 +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Total energy : -578.06620753
+ _______________________________________________________________
+ Fermi energy : 0.19731255
+ Kinetic energy : 579.10108115
+ Coulomb energy : -1117.48037932
+ Exchange energy : -37.54151411
+ Correlation energy : -2.14539525
+
+ DOS at Fermi energy (states/Ha/cell) : 0.00000000
+
+ Electron charges :
+ core : 20.00000000
+ core leakage : 0.00460953
+ valence : 8.00000000
+ interstitial : 3.90717496
+ charge in muffin-tin spheres :
+ atom 1 Si : 12.04641252
+ atom 2 Si : 12.04641252
+ total charge in muffin-tins : 24.09282504
+ total charge : 28.00000000
+
+ Estimated fundamental gap : 0.01909953
+ valence-band maximum at 1 0.0000 0.0000 0.0000
+ conduction-band minimum at 18 0.3750 0.3750 0.0000
+
+ Wall time (seconds) : 11.70
+
+ RMS change in effective potential (target) : 0.188867E-03 ( 0.100000E-05)
+ Absolute change in total energy (target) : 0.146444 ( 0.100000E-05)
+ Charge distance (target) : 0.493571E-03 ( 0.100000E-04)
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+| SCF iteration number : 6 +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Total energy : -578.08087905
+ _______________________________________________________________
+ Fermi energy : 0.19732964
+ Kinetic energy : 579.10013069
+ Coulomb energy : -1117.49333315
+ Exchange energy : -37.54226716
+ Correlation energy : -2.14540942
+
+ DOS at Fermi energy (states/Ha/cell) : 0.00000000
+
+ Electron charges :
+ core : 20.00000000
+ core leakage : 0.00460715
+ valence : 8.00000000
+ interstitial : 3.90716015
+ charge in muffin-tin spheres :
+ atom 1 Si : 12.04641992
+ atom 2 Si : 12.04641992
+ total charge in muffin-tins : 24.09283985
+ total charge : 28.00000000
+
+ Estimated fundamental gap : 0.01908939
+ valence-band maximum at 1 0.0000 0.0000 0.0000
+ conduction-band minimum at 18 0.3750 0.3750 0.0000
+
+ Wall time (seconds) : 13.74
+
+ RMS change in effective potential (target) : 0.320569E-04 ( 0.100000E-05)
+ Absolute change in total energy (target) : 0.146715E-01 ( 0.100000E-05)
+ Charge distance (target) : 0.358766E-04 ( 0.100000E-04)
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+| SCF iteration number : 7 +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Total energy : -578.08111835
+ _______________________________________________________________
+ Fermi energy : 0.19730998
+ Kinetic energy : 579.09852175
+ Coulomb energy : -1117.49200258
+ Exchange energy : -37.54222693
+ Correlation energy : -2.14541058
+
+ DOS at Fermi energy (states/Ha/cell) : 0.00000000
+
+ Electron charges :
+ core : 20.00000000
+ core leakage : 0.00460730
+ valence : 8.00000000
+ interstitial : 3.90700479
+ charge in muffin-tin spheres :
+ atom 1 Si : 12.04649760
+ atom 2 Si : 12.04649760
+ total charge in muffin-tins : 24.09299521
+ total charge : 28.00000000
+
+ Estimated fundamental gap : 0.01911118
+ valence-band maximum at 1 0.0000 0.0000 0.0000
+ conduction-band minimum at 18 0.3750 0.3750 0.0000
+
+ Wall time (seconds) : 15.79
+
+ RMS change in effective potential (target) : 0.877025E-06 ( 0.100000E-05)
+ Absolute change in total energy (target) : 0.239306E-03 ( 0.100000E-05)
+ Charge distance (target) : 0.171280E-04 ( 0.100000E-04)
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+| SCF iteration number : 8 +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Total energy : -578.08103103
+ _______________________________________________________________
+ Fermi energy : 0.19731007
+ Kinetic energy : 579.09855880
+ Coulomb energy : -1117.49195603
+ Exchange energy : -37.54222333
+ Correlation energy : -2.14541048
+
+ DOS at Fermi energy (states/Ha/cell) : 0.00000000
+
+ Electron charges :
+ core : 20.00000000
+ core leakage : 0.00460731
+ valence : 8.00000000
+ interstitial : 3.90700812
+ charge in muffin-tin spheres :
+ atom 1 Si : 12.04649594
+ atom 2 Si : 12.04649594
+ total charge in muffin-tins : 24.09299188
+ total charge : 28.00000000
+
+ Estimated fundamental gap : 0.01911084
+ valence-band maximum at 1 0.0000 0.0000 0.0000
+ conduction-band minimum at 18 0.3750 0.3750 0.0000
+
+ Wall time (seconds) : 17.84
+
+ RMS change in effective potential (target) : 0.525574E-07 ( 0.100000E-05)
+ Absolute change in total energy (target) : 0.873253E-04 ( 0.100000E-05)
+ Charge distance (target) : 0.296918E-06 ( 0.100000E-04)
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+| SCF iteration number : 9 +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Total energy : -578.08103675
+ _______________________________________________________________
+ Fermi energy : 0.19731007
+ Kinetic energy : 579.09855651
+ Coulomb energy : -1117.49195923
+ Exchange energy : -37.54222355
+ Correlation energy : -2.14541048
+
+ DOS at Fermi energy (states/Ha/cell) : 0.00000000
+
+ Electron charges :
+ core : 20.00000000
+ core leakage : 0.00460731
+ valence : 8.00000000
+ interstitial : 3.90700801
+ charge in muffin-tin spheres :
+ atom 1 Si : 12.04649599
+ atom 2 Si : 12.04649599
+ total charge in muffin-tins : 24.09299199
+ total charge : 28.00000000
+
+ Estimated fundamental gap : 0.01911084
+ valence-band maximum at 1 0.0000 0.0000 0.0000
+ conduction-band minimum at 18 0.3750 0.3750 0.0000
+
+ Wall time (seconds) : 19.90
+
+ RMS change in effective potential (target) : 0.146207E-07 ( 0.100000E-05)
+ Absolute change in total energy (target) : 0.572545E-05 ( 0.100000E-05)
+ Charge distance (target) : 0.121193E-07 ( 0.100000E-04)
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+| SCF iteration number : 10 +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Total energy : -578.08103658
+ _______________________________________________________________
+ Fermi energy : 0.19731007
+ Kinetic energy : 579.09855658
+ Coulomb energy : -1117.49195913
+ Exchange energy : -37.54222355
+ Correlation energy : -2.14541048
+
+ DOS at Fermi energy (states/Ha/cell) : 0.00000000
+
+ Electron charges :
+ core : 20.00000000
+ core leakage : 0.00460731
+ valence : 8.00000000
+ interstitial : 3.90700802
+ charge in muffin-tin spheres :
+ atom 1 Si : 12.04649599
+ atom 2 Si : 12.04649599
+ total charge in muffin-tins : 24.09299198
+ total charge : 28.00000000
+
+ Estimated fundamental gap : 0.01911084
+ valence-band maximum at 1 0.0000 0.0000 0.0000
+ conduction-band minimum at 18 0.3750 0.3750 0.0000
+
+ Wall time (seconds) : 21.96
+
+ RMS change in effective potential (target) : 0.108050E-07 ( 0.100000E-05)
+ Absolute change in total energy (target) : 0.177496E-06 ( 0.100000E-05)
+ Charge distance (target) : 0.139620E-08 ( 0.100000E-04)
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+| SCF iteration number : 11 +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Total energy : -578.08103658
+ _______________________________________________________________
+ Fermi energy : 0.19731007
+ Kinetic energy : 579.09855654
+ Coulomb energy : -1117.49195910
+ Exchange energy : -37.54222355
+ Correlation energy : -2.14541048
+
+ DOS at Fermi energy (states/Ha/cell) : 0.00000000
+
+ Electron charges :
+ core : 20.00000000
+ core leakage : 0.00460731
+ valence : 8.00000000
+ interstitial : 3.90700802
+ charge in muffin-tin spheres :
+ atom 1 Si : 12.04649599
+ atom 2 Si : 12.04649599
+ total charge in muffin-tins : 24.09299198
+ total charge : 28.00000000
+
+ Estimated fundamental gap : 0.01911084
+ valence-band maximum at 1 0.0000 0.0000 0.0000
+ conduction-band minimum at 18 0.3750 0.3750 0.0000
+
+ Wall time (seconds) : 24.03
+
+ RMS change in effective potential (target) : 0.107049E-07 ( 0.100000E-05)
+ Absolute change in total energy (target) : 0.746672E-08 ( 0.100000E-05)
+ Charge distance (target) : 0.101315E-08 ( 0.100000E-04)
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+| Convergency criteria checked for the last 2 iterations +
+| Convergence targets achieved. Performing final SCF iteration +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Total energy : -578.08103637
+ _______________________________________________________________
+ Fermi energy : 0.19731007
+ Kinetic energy : 579.09855665
+ Coulomb energy : -1117.49195900
+ Exchange energy : -37.54222354
+ Correlation energy : -2.14541048
+
+ DOS at Fermi energy (states/Ha/cell) : 0.00000000
+
+ Electron charges :
+ core : 20.00000000
+ core leakage : 0.00460731
+ valence : 8.00000000
+ interstitial : 3.90700802
+ charge in muffin-tin spheres :
+ atom 1 Si : 12.04649599
+ atom 2 Si : 12.04649599
+ total charge in muffin-tins : 24.09299198
+ total charge : 28.00000000
+
+ Estimated fundamental gap : 0.01911084
+ valence-band maximum at 1 0.0000 0.0000 0.0000
+ conduction-band minimum at 18 0.3750 0.3750 0.0000
+
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+| Self-consistent loop stopped +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ STATE.OUT is written
+
+********************************************************************************
+| Groundstate module stopped *
+********************************************************************************
+
+ Total time spent (seconds) : 26.21
+
+================================================================================
+| EXCITING CARBON stopped =
+================================================================================
diff --git a/tests/data/normalizers/dos/dos_si_exciting/dos.xml b/tests/data/normalizers/dos/dos_si_exciting/dos.xml
new file mode 100644
index 0000000000000000000000000000000000000000..783539d458e1daef604ecd00ae6d9f229ef757c2
--- /dev/null
+++ b/tests/data/normalizers/dos/dos_si_exciting/dos.xml
@@ -0,0 +1,510 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<dos>
+ <title>Si</title>
+ <axis label="Energy" unit="Hartree"/>
+ <axis label="DOS" unit="states/Hartree/unit cell"/>
+ <totaldos>
+ <diagram type="totaldos" nspin="1">
+ <point e="-0.5000000000" dos="0.000000000"/>
+ <point e="-0.4980000000" dos="0.000000000"/>
+ <point e="-0.4960000000" dos="0.000000000"/>
+ <point e="-0.4940000000" dos="0.000000000"/>
+ <point e="-0.4920000000" dos="0.000000000"/>
+ <point e="-0.4900000000" dos="0.000000000"/>
+ <point e="-0.4880000000" dos="0.000000000"/>
+ <point e="-0.4860000000" dos="0.000000000"/>
+ <point e="-0.4840000000" dos="0.000000000"/>
+ <point e="-0.4820000000" dos="0.000000000"/>
+ <point e="-0.4800000000" dos="0.000000000"/>
+ <point e="-0.4780000000" dos="0.000000000"/>
+ <point e="-0.4760000000" dos="0.000000000"/>
+ <point e="-0.4740000000" dos="0.000000000"/>
+ <point e="-0.4720000000" dos="0.000000000"/>
+ <point e="-0.4700000000" dos="0.000000000"/>
+ <point e="-0.4680000000" dos="0.000000000"/>
+ <point e="-0.4660000000" dos="0.000000000"/>
+ <point e="-0.4640000000" dos="0.000000000"/>
+ <point e="-0.4620000000" dos="0.000000000"/>
+ <point e="-0.4600000000" dos="0.000000000"/>
+ <point e="-0.4580000000" dos="0.000000000"/>
+ <point e="-0.4560000000" dos="0.000000000"/>
+ <point e="-0.4540000000" dos="0.000000000"/>
+ <point e="-0.4520000000" dos="0.000000000"/>
+ <point e="-0.4500000000" dos="0.1130280671E-02"/>
+ <point e="-0.4480000000" dos="0.7007740162E-01"/>
+ <point e="-0.4460000000" dos="0.4295066551"/>
+ <point e="-0.4440000000" dos="1.170970775"/>
+ <point e="-0.4420000000" dos="2.927426939"/>
+ <point e="-0.4400000000" dos="4.638671875"/>
+ <point e="-0.4380000000" dos="4.125524450"/>
+ <point e="-0.4360000000" dos="4.335756655"/>
+ <point e="-0.4340000000" dos="5.081741898"/>
+ <point e="-0.4320000000" dos="5.506727431"/>
+ <point e="-0.4300000000" dos="6.499113860"/>
+ <point e="-0.4280000000" dos="6.946705006"/>
+ <point e="-0.4260000000" dos="7.328739873"/>
+ <point e="-0.4240000000" dos="7.821542245"/>
+ <point e="-0.4220000000" dos="8.237485532"/>
+ <point e="-0.4200000000" dos="8.095070168"/>
+ <point e="-0.4180000000" dos="8.178710938"/>
+ <point e="-0.4160000000" dos="8.492928964"/>
+ <point e="-0.4140000000" dos="9.460449219"/>
+ <point e="-0.4120000000" dos="9.510181568"/>
+ <point e="-0.4100000000" dos="9.487575955"/>
+ <point e="-0.4080000000" dos="10.42570891"/>
+ <point e="-0.4060000000" dos="10.78513817"/>
+ <point e="-0.4040000000" dos="11.46104601"/>
+ <point e="-0.4020000000" dos="11.69388383"/>
+ <point e="-0.4000000000" dos="11.69388383"/>
+ <point e="-0.3980000000" dos="12.06461589"/>
+ <point e="-0.3960000000" dos="12.69757306"/>
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+ <point e="-0.3840000000" dos="14.39073351"/>
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+ <point e="0.2600000000E-01" dos="5.669487847"/>
+ <point e="0.2800000000E-01" dos="6.429036458"/>
+ <point e="0.3000000000E-01" dos="7.337782118"/>
+ <point e="0.3200000000E-01" dos="8.368598090"/>
+ <point e="0.3400000000E-01" dos="9.446885851"/>
+ <point e="0.3600000000E-01" dos="10.10470920"/>
+ <point e="0.3800000000E-01" dos="10.86425781"/>
+ <point e="0.4000000000E-01" dos="12.03070747"/>
+ <point e="0.4200000000E-01" dos="12.94397425"/>
+ <point e="0.4400000000E-01" dos="13.91601562"/>
+ <point e="0.4600000000E-01" dos="15.49614800"/>
+ <point e="0.4800000000E-01" dos="17.34528718"/>
+ <point e="0.5000000000E-01" dos="19.07009549"/>
+ <point e="0.5200000000E-01" dos="20.95088252"/>
+ <point e="0.5400000000E-01" dos="22.90626808"/>
+ <point e="0.5600000000E-01" dos="25.46522352"/>
+ <point e="0.5800000000E-01" dos="28.17789714"/>
+ <point e="0.6000000000E-01" dos="29.89592376"/>
+ <point e="0.6200000000E-01" dos="32.32376664"/>
+ <point e="0.6400000000E-01" dos="38.02038122"/>
+ <point e="0.6600000000E-01" dos="46.04085286"/>
+ <point e="0.6800000000E-01" dos="52.36816406"/>
+ <point e="0.7000000000E-01" dos="59.58387587"/>
+ <point e="0.7200000000E-01" dos="62.36888744"/>
+ <point e="0.7400000000E-01" dos="61.08940972"/>
+ <point e="0.7600000000E-01" dos="59.86870660"/>
+ <point e="0.7800000000E-01" dos="59.43693938"/>
+ <point e="0.8000000000E-01" dos="64.20220269"/>
+ <point e="0.8200000000E-01" dos="70.30345775"/>
+ <point e="0.8400000000E-01" dos="60.67007559"/>
+ <point e="0.8600000000E-01" dos="41.00658275"/>
+ <point e="0.8800000000E-01" dos="32.54304109"/>
+ <point e="0.9000000000E-01" dos="25.94672309"/>
+ <point e="0.9200000000E-01" dos="19.49508102"/>
+ <point e="0.9400000000E-01" dos="15.25200738"/>
+ <point e="0.9600000000E-01" dos="12.72696036"/>
+ <point e="0.9800000000E-01" dos="12.44212963"/>
+ <point e="0.1000000000" dos="12.68174913"/>
+ <point e="0.1020000000" dos="14.36134621"/>
+ <point e="0.1040000000" dos="15.65664786"/>
+ <point e="0.1060000000" dos="17.95563874"/>
+ <point e="0.1080000000" dos="21.37021665"/>
+ <point e="0.1100000000" dos="25.72066696"/>
+ <point e="0.1120000000" dos="32.73518880"/>
+ <point e="0.1140000000" dos="45.61360677"/>
+ <point e="0.1160000000" dos="54.87060547"/>
+ <point e="0.1180000000" dos="74.42446108"/>
+ <point e="0.1200000000" dos="86.83042173"/>
+ <point e="0.1220000000" dos="84.35736762"/>
+ <point e="0.1240000000" dos="66.73629196"/>
+ <point e="0.1260000000" dos="52.18731916"/>
+ <point e="0.1280000000" dos="45.55483218"/>
+ <point e="0.1300000000" dos="42.29962384"/>
+ <point e="0.1320000000" dos="42.27475767"/>
+ <point e="0.1340000000" dos="44.66869213"/>
+ <point e="0.1360000000" dos="43.86619285"/>
+ <point e="0.1380000000" dos="41.23263889"/>
+ <point e="0.1400000000" dos="39.14614077"/>
+ <point e="0.1420000000" dos="39.52365451"/>
+ <point e="0.1440000000" dos="41.36375145"/>
+ <point e="0.1460000000" dos="37.39420573"/>
+ <point e="0.1480000000" dos="34.43965205"/>
+ <point e="0.1500000000" dos="32.80526620"/>
+ <point e="0.1520000000" dos="27.97896774"/>
+ <point e="0.1540000000" dos="27.42739077"/>
+ <point e="0.1560000000" dos="24.81644242"/>
+ <point e="0.1580000000" dos="24.63333695"/>
+ <point e="0.1600000000" dos="23.71554905"/>
+ <point e="0.1620000000" dos="23.18657769"/>
+ <point e="0.1640000000" dos="23.31769025"/>
+ <point e="0.1660000000" dos="22.95600043"/>
+ <point e="0.1680000000" dos="23.24083116"/>
+ <point e="0.1700000000" dos="23.14136646"/>
+ <point e="0.1720000000" dos="23.94612630"/>
+ <point e="0.1740000000" dos="25.75231481"/>
+ <point e="0.1760000000" dos="28.43108001"/>
+ <point e="0.1780000000" dos="32.49330874"/>
+ <point e="0.1800000000" dos="43.09082031"/>
+ <point e="0.1820000000" dos="44.79528356"/>
+ <point e="0.1840000000" dos="43.07725694"/>
+ <point e="0.1860000000" dos="40.75339988"/>
+ <point e="0.1880000000" dos="39.57790799"/>
+ <point e="0.1900000000" dos="34.97540509"/>
+ <point e="0.1920000000" dos="32.70806207"/>
+ <point e="0.1940000000" dos="28.92388238"/>
+ <point e="0.1960000000" dos="27.49972873"/>
+ <point e="0.1980000000" dos="26.76278573"/>
+ <point e="0.2000000000" dos="26.31293403"/>
+ <point e="0.2020000000" dos="26.12304688"/>
+ <point e="0.2040000000" dos="27.49972873"/>
+ <point e="0.2060000000" dos="27.89306641"/>
+ <point e="0.2080000000" dos="26.59324363"/>
+ <point e="0.2100000000" dos="29.44607205"/>
+ <point e="0.2120000000" dos="27.81168620"/>
+ <point e="0.2140000000" dos="25.03119575"/>
+ <point e="0.2160000000" dos="23.86926722"/>
+ <point e="0.2180000000" dos="23.64999277"/>
+ <point e="0.2200000000" dos="22.83619068"/>
+ <point e="0.2220000000" dos="23.15719039"/>
+ <point e="0.2240000000" dos="23.12780310"/>
+ <point e="0.2260000000" dos="24.58360460"/>
+ <point e="0.2280000000" dos="23.95064742"/>
+ <point e="0.2300000000" dos="26.12304688"/>
+ <point e="0.2320000000" dos="26.31971571"/>
+ <point e="0.2340000000" dos="28.69556568"/>
+ <point e="0.2360000000" dos="30.56504991"/>
+ <point e="0.2380000000" dos="32.32376664"/>
+ <point e="0.2400000000" dos="37.29474103"/>
+ <point e="0.2420000000" dos="45.54352937"/>
+ <point e="0.2440000000" dos="48.84847005"/>
+ <point e="0.2460000000" dos="48.84394893"/>
+ <point e="0.2480000000" dos="50.31783492"/>
+ <point e="0.2500000000" dos="48.88916016"/>
+ <point e="0.2520000000" dos="44.50141059"/>
+ <point e="0.2540000000" dos="39.93281612"/>
+ <point e="0.2560000000" dos="34.93923611"/>
+ <point e="0.2580000000" dos="33.04714627"/>
+ <point e="0.2600000000" dos="30.64416956"/>
+ <point e="0.2620000000" dos="29.88009983"/>
+ <point e="0.2640000000" dos="28.91936126"/>
+ <point e="0.2660000000" dos="32.50235098"/>
+ <point e="0.2680000000" dos="30.39550781"/>
+ <point e="0.2700000000" dos="30.69390191"/>
+ <point e="0.2720000000" dos="30.68598995"/>
+ <point e="0.2740000000" dos="28.93857603"/>
+ <point e="0.2760000000" dos="29.04143157"/>
+ <point e="0.2780000000" dos="32.58599175"/>
+ <point e="0.2800000000" dos="34.68605324"/>
+ <point e="0.2820000000" dos="35.55636936"/>
+ <point e="0.2840000000" dos="35.83441840"/>
+ <point e="0.2860000000" dos="37.53662109"/>
+ <point e="0.2880000000" dos="37.51853660"/>
+ <point e="0.2900000000" dos="34.80360243"/>
+ <point e="0.2920000000" dos="33.21894893"/>
+ <point e="0.2940000000" dos="32.93185764"/>
+ <point e="0.2960000000" dos="32.77135778"/>
+ <point e="0.2980000000" dos="33.35232205"/>
+ <point e="0.3000000000" dos="33.07879413"/>
+ <point e="0.3020000000" dos="31.93268953"/>
+ <point e="0.3040000000" dos="31.96433738"/>
+ <point e="0.3060000000" dos="30.08581091"/>
+ <point e="0.3080000000" dos="29.88462095"/>
+ <point e="0.3100000000" dos="29.26070602"/>
+ <point e="0.3120000000" dos="29.74672671"/>
+ <point e="0.3140000000" dos="28.88545284"/>
+ <point e="0.3160000000" dos="29.35564959"/>
+ <point e="0.3180000000" dos="29.25166377"/>
+ <point e="0.3200000000" dos="29.68569155"/>
+ <point e="0.3220000000" dos="30.40455006"/>
+ <point e="0.3240000000" dos="30.77076100"/>
+ <point e="0.3260000000" dos="30.66903573"/>
+ <point e="0.3280000000" dos="31.69759115"/>
+ <point e="0.3300000000" dos="31.66368273"/>
+ <point e="0.3320000000" dos="33.45630787"/>
+ <point e="0.3340000000" dos="35.00027127"/>
+ <point e="0.3360000000" dos="35.88189019"/>
+ <point e="0.3380000000" dos="38.05428964"/>
+ <point e="0.3400000000" dos="43.28974971"/>
+ <point e="0.3420000000" dos="41.28689236"/>
+ <point e="0.3440000000" dos="40.72401259"/>
+ <point e="0.3460000000" dos="40.62906901"/>
+ <point e="0.3480000000" dos="41.66892723"/>
+ <point e="0.3500000000" dos="42.66583478"/>
+ <point e="0.3520000000" dos="41.28011068"/>
+ <point e="0.3540000000" dos="38.94947193"/>
+ <point e="0.3560000000" dos="38.35720486"/>
+ <point e="0.3580000000" dos="37.23144531"/>
+ <point e="0.3600000000" dos="37.85536024"/>
+ <point e="0.3620000000" dos="35.75755932"/>
+ <point e="0.3640000000" dos="33.51508247"/>
+ <point e="0.3660000000" dos="33.59646267"/>
+ <point e="0.3680000000" dos="32.25594980"/>
+ <point e="0.3700000000" dos="31.49414062"/>
+ <point e="0.3720000000" dos="32.39836516"/>
+ <point e="0.3740000000" dos="29.05273438"/>
+ <point e="0.3760000000" dos="30.58765553"/>
+ <point e="0.3780000000" dos="34.75839120"/>
+ <point e="0.3800000000" dos="36.71603733"/>
+ <point e="0.3820000000" dos="27.51329210"/>
+ <point e="0.3840000000" dos="14.28900825"/>
+ <point e="0.3860000000" dos="8.199055990"/>
+ <point e="0.3880000000" dos="3.906250000"/>
+ <point e="0.3900000000" dos="1.322428385"/>
+ <point e="0.3920000000" dos="0.5493164062"/>
+ <point e="0.3940000000" dos="0.5425347222E-01"/>
+ <point e="0.3960000000" dos="0.000000000"/>
+ <point e="0.3980000000" dos="0.000000000"/>
+ <point e="0.4000000000" dos="0.000000000"/>
+ <point e="0.4020000000" dos="0.000000000"/>
+ <point e="0.4040000000" dos="0.000000000"/>
+ <point e="0.4060000000" dos="0.000000000"/>
+ <point e="0.4080000000" dos="0.000000000"/>
+ <point e="0.4100000000" dos="0.000000000"/>
+ <point e="0.4120000000" dos="0.000000000"/>
+ <point e="0.4140000000" dos="0.000000000"/>
+ <point e="0.4160000000" dos="0.000000000"/>
+ <point e="0.4180000000" dos="0.000000000"/>
+ <point e="0.4200000000" dos="0.000000000"/>
+ <point e="0.4220000000" dos="0.000000000"/>
+ <point e="0.4240000000" dos="0.000000000"/>
+ <point e="0.4260000000" dos="0.000000000"/>
+ <point e="0.4280000000" dos="0.000000000"/>
+ <point e="0.4300000000" dos="0.000000000"/>
+ <point e="0.4320000000" dos="0.000000000"/>
+ <point e="0.4340000000" dos="0.000000000"/>
+ <point e="0.4360000000" dos="0.000000000"/>
+ <point e="0.4380000000" dos="0.000000000"/>
+ <point e="0.4400000000" dos="0.000000000"/>
+ <point e="0.4420000000" dos="0.000000000"/>
+ <point e="0.4440000000" dos="0.000000000"/>
+ <point e="0.4460000000" dos="0.000000000"/>
+ <point e="0.4480000000" dos="0.000000000"/>
+ <point e="0.4500000000" dos="0.000000000"/>
+ <point e="0.4520000000" dos="0.000000000"/>
+ <point e="0.4540000000" dos="0.000000000"/>
+ <point e="0.4560000000" dos="0.000000000"/>
+ <point e="0.4580000000" dos="0.000000000"/>
+ <point e="0.4600000000" dos="0.000000000"/>
+ <point e="0.4620000000" dos="0.000000000"/>
+ <point e="0.4640000000" dos="0.000000000"/>
+ <point e="0.4660000000" dos="0.000000000"/>
+ <point e="0.4680000000" dos="0.000000000"/>
+ <point e="0.4700000000" dos="0.000000000"/>
+ <point e="0.4720000000" dos="0.000000000"/>
+ <point e="0.4740000000" dos="0.000000000"/>
+ <point e="0.4760000000" dos="0.000000000"/>
+ <point e="0.4780000000" dos="0.000000000"/>
+ <point e="0.4800000000" dos="0.000000000"/>
+ <point e="0.4820000000" dos="0.000000000"/>
+ <point e="0.4840000000" dos="0.000000000"/>
+ <point e="0.4860000000" dos="0.000000000"/>
+ <point e="0.4880000000" dos="0.000000000"/>
+ <point e="0.4900000000" dos="0.000000000"/>
+ <point e="0.4920000000" dos="0.000000000"/>
+ <point e="0.4940000000" dos="0.000000000"/>
+ <point e="0.4960000000" dos="0.000000000"/>
+ <point e="0.4980000000" dos="0.000000000"/>
+ </diagram>
+ </totaldos>
+</dos>
diff --git a/tests/data/normalizers/dos/dos_si_fhiaims/KS_DOS_total.dat b/tests/data/normalizers/dos/dos_si_fhiaims/KS_DOS_total.dat
new file mode 100644
index 0000000000000000000000000000000000000000..eaf63fc59c32077774165e5d53ac7ecf121031ef
--- /dev/null
+++ b/tests/data/normalizers/dos/dos_si_fhiaims/KS_DOS_total.dat
@@ -0,0 +1,10003 @@
+# total density of states output by FHI-aims
+# The energy reference for this output is the average chemical potential, mu = -5.537231 eV
+# Energy (eV) DOS
+ -14.46276874 0.00000000
+ -14.45876834 0.00000000
+ -14.45476794 0.00000000
+ -14.45076754 0.00000000
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+ -14.37876034 0.00000000
+ -14.37475994 0.00000000
+ -14.37075954 0.00000000
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+ -14.36275874 0.00000000
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+ -14.33875634 0.00000000
+ -14.33475594 0.00000000
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+ -14.29875234 0.00000000
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+ -14.28675114 0.00000000
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+ -14.26674914 0.00000000
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+ -14.25874834 0.00000000
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+ -14.24674714 0.00000000
+ -14.24274674 0.00000000
+ -14.23874634 0.00000000
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+ -14.22674514 0.00000000
+ -14.22274474 0.00000000
+ -14.21874434 0.00000000
+ -14.21474394 0.00000000
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+ -14.13473594 0.00000000
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+ -14.06272874 0.00000000
+ -14.05872834 0.00000000
+ -14.05472794 0.00000000
+ -14.05072754 0.00000000
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+ -14.01072354 0.00000000
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diff --git a/tests/data/normalizers/dos/dos_si_fhiaims/KS_DOS_total_raw.dat b/tests/data/normalizers/dos/dos_si_fhiaims/KS_DOS_total_raw.dat
new file mode 100644
index 0000000000000000000000000000000000000000..dfe963d69e17a473c80eb0beb5ea675d72591c76
--- /dev/null
+++ b/tests/data/normalizers/dos/dos_si_fhiaims/KS_DOS_total_raw.dat
@@ -0,0 +1,10003 @@
+# total density of states output by FHI-aims
+# The energy reference for this output is the vacuum level
+# Energy (eV) DOS
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+ 19.81598160 0.00000000
+ 19.81998200 0.00000000
+ 19.82398240 0.00000000
+ 19.82798280 0.00000000
+ 19.83198320 0.00000000
+ 19.83598360 0.00000000
+ 19.83998400 0.00000000
+ 19.84398440 0.00000000
+ 19.84798480 0.00000000
+ 19.85198520 0.00000000
+ 19.85598560 0.00000000
+ 19.85998600 0.00000000
+ 19.86398640 0.00000000
+ 19.86798680 0.00000000
+ 19.87198720 0.00000000
+ 19.87598760 0.00000000
+ 19.87998800 0.00000000
+ 19.88398840 0.00000000
+ 19.88798880 0.00000000
+ 19.89198920 0.00000000
+ 19.89598960 0.00000000
+ 19.89999000 0.00000000
+ 19.90399040 0.00000000
+ 19.90799080 0.00000000
+ 19.91199120 0.00000000
+ 19.91599160 0.00000000
+ 19.91999200 0.00000000
+ 19.92399240 0.00000000
+ 19.92799280 0.00000000
+ 19.93199320 0.00000000
+ 19.93599360 0.00000000
+ 19.93999400 0.00000000
+ 19.94399440 0.00000000
+ 19.94799480 0.00000000
+ 19.95199520 0.00000000
+ 19.95599560 0.00000000
+ 19.95999600 0.00000000
+ 19.96399640 0.00000000
+ 19.96799680 0.00000000
+ 19.97199720 0.00000000
+ 19.97599760 0.00000000
+ 19.97999800 0.00000000
+ 19.98399840 0.00000000
+ 19.98799880 0.00000000
+ 19.99199920 0.00000000
+ 19.99599960 0.00000000
+ 20.00000000 0.00000000
diff --git a/tests/data/normalizers/dos/dos_si_fhiaims/aims.log b/tests/data/normalizers/dos/dos_si_fhiaims/aims.log
new file mode 100644
index 0000000000000000000000000000000000000000..4b8ace4dba87d209b1a2181f97eb75257c0d54c0
--- /dev/null
+++ b/tests/data/normalizers/dos/dos_si_fhiaims/aims.log
@@ -0,0 +1,2668 @@
+ MPI-parallelism will be employed.
+------------------------------------------------------------
+ Invoking FHI-aims ...
+ Version 170201
+ Compiled on 2017/02/05 at 10:55:20 on host eos01.
+
+ When using FHI-aims, please cite the following reference:
+
+ Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu,
+ Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler,
+ 'Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals',
+ Computer Physics Communications 180, 2175-2196 (2009)
+
+ For any questions about FHI-aims, please visit the aimsclub website
+ with its forums and wiki. Contributions to both the forums and the
+ wiki are warmly encouraged - they are for you, and everyone is welcome there.
+
+------------------------------------------------------------
+
+
+
+ Date : 20170508, Time : 200326.406
+ Time zero on CPU 1 : 0.288017000000000E+00 s.
+ Internal wall clock time zero : 263505806.406 s.
+
+ FHI-aims created a unique identifier for this run for later identification
+ aims_uuid : F9312635-0FC6-4290-AE6A-DFB71FBFA7C8
+
+ Using 32 parallel tasks.
+ Task 0 on host eos311 reporting.
+ Task 1 on host eos311 reporting.
+ Task 2 on host eos311 reporting.
+ Task 3 on host eos311 reporting.
+ Task 4 on host eos311 reporting.
+ Task 5 on host eos311 reporting.
+ Task 6 on host eos311 reporting.
+ Task 7 on host eos311 reporting.
+ Task 8 on host eos311 reporting.
+ Task 9 on host eos311 reporting.
+ Task 10 on host eos311 reporting.
+ Task 11 on host eos311 reporting.
+ Task 12 on host eos311 reporting.
+ Task 13 on host eos311 reporting.
+ Task 14 on host eos311 reporting.
+ Task 15 on host eos311 reporting.
+ Task 16 on host eos311 reporting.
+ Task 17 on host eos311 reporting.
+ Task 18 on host eos311 reporting.
+ Task 19 on host eos311 reporting.
+ Task 20 on host eos311 reporting.
+ Task 21 on host eos311 reporting.
+ Task 22 on host eos311 reporting.
+ Task 23 on host eos311 reporting.
+ Task 24 on host eos311 reporting.
+ Task 25 on host eos311 reporting.
+ Task 26 on host eos311 reporting.
+ Task 27 on host eos311 reporting.
+ Task 28 on host eos311 reporting.
+ Task 29 on host eos311 reporting.
+ Task 30 on host eos311 reporting.
+ Task 31 on host eos311 reporting.
+
+ Performing system and environment tests:
+ | Environment variable OMP_NUM_THREADS correctly set to 1.
+ | Stacksize not measured: no C compiler
+ | Checking for scalapack...
+ | Testing pdtran()...
+ | All pdtran() tests passed.
+
+ Obtaining array dimensions for all initial allocations:
+
+ -----------------------------------------------------------------------
+ Parsing control.in (first pass over file, find array dimensions only).
+ The contents of control.in will be repeated verbatim below
+ unless switched off by setting 'verbatim_writeout .false.' .
+ in the first line of control.in .
+ -----------------------------------------------------------------------
+
+ ##### Physical settings ################
+
+ xc pbe
+ RI_method LVL_fast
+ charge 0.0
+ spin none
+ # spin collinear
+ # default_initial_moment 1
+ # default_initial_moment hund
+ relativistic atomic_zora scalar
+ many_body_dispersion
+ # vdw_correction_hirshfeld
+ # mbd_eigensolver lapack
+
+ KS_method scalapack
+ basis_threshold 1.e-5
+ empty_states 8
+
+ ##### SCF settings ################
+
+ sc_accuracy_forces 1E-4
+ sc_accuracy_rho 1E-5
+ sc_accuracy_eev 1E-3
+ sc_accuracy_etot 1E-6
+ sc_iter_limit 600
+ mixer pulay
+ n_max_pulay 6
+ charge_mix_param 0.08
+ occupation_type gaussian 0.01
+
+ # k-point grid
+ k_grid 10 10 10
+ ##### Relaxation###################
+
+ # partition_type rho_r2
+ # relax_geometry bfgs 0.01
+ # relax_unit_cell full
+ # relax_unit_cell fixed_angles
+
+ ##### Output options #############
+ # output mulliken
+ # output dipole
+
+ # DOS
+ dos_kgrid_factors 8 8 8
+ output dos -20 20 10000 0.1
+ output atom_proj_dos -20 10000 160 0.1
+ output species_proj_dos -20 20 10000 0.1
+ # note 0.02 in the DOS parameters is Gaussian broadening.
+
+ # output band structure
+ output band 0.5 0.5 0.5 0.0 0.0 0.0 50 L Gamma
+ output band 0.0 0.0 0.0 0.0 0.5 0.5 50 Gamma X
+ output band 0.0 0.5 0.5 0.25 0.5 0.75 50 X W
+ output band 0.25 0.5 0.75 0.375 0.375 0.75 50 W K
+
+ ################################################################################
+ #
+ # FHI-aims code project
+ # VB, Fritz-Haber Institut, 2009
+ #
+ # Suggested "light" defaults for Si atom (to be pasted into control.in file)
+ # Be sure to double-check any results obtained with these settings for post-processing,
+ # e.g., with the "tight" defaults and larger basis sets.
+ #
+ ################################################################################
+ species Si
+ # global species definitions
+ nucleus 14
+ mass 28.0855
+ #
+ l_hartree 6
+ #
+ cut_pot 4.0 2.0 1.0
+ basis_dep_cutoff 1e-4
+ #
+ radial_base 42 7.0
+ radial_multiplier 2
+ angular_grids specified
+ division 0.4121 50
+ division 0.7665 110
+ division 1.0603 194
+ division 1.2846 302
+ division 1.4125 434
+ # division 1.4810 590
+ # division 1.5529 770
+ # division 1.6284 974
+ # division 2.6016 1202
+ # outer_grid 974
+ outer_grid 434
+ ################################################################################
+ #
+ # Definition of "minimal" basis
+ #
+ ################################################################################
+ # valence basis states
+ valence 3 s 2.
+ valence 3 p 2.
+ # ion occupancy
+ ion_occ 3 s 1.
+ ion_occ 3 p 1.
+ ################################################################################
+ #
+ # Suggested additional basis functions. For production calculations,
+ # uncomment them one after another (the most important basis functions are
+ # listed first).
+ #
+ # Constructed for dimers: 1.75 A, 2.0 A, 2.25 A, 2.75 A, 3.75 A
+ #
+ ################################################################################
+ # "First tier" - improvements: -571.96 meV to -37.03 meV
+ hydro 3 d 4.2
+ hydro 2 p 1.4
+ hydro 4 f 6.2
+ ionic 3 s auto
+ # "Second tier" - improvements: -16.76 meV to -3.03 meV
+ hydro 3 d 9
+ hydro 5 g 9.4
+ # hydro 4 p 4
+ # hydro 1 s 0.65
+ # "Third tier" - improvements: -3.89 meV to -0.60 meV
+ # ionic 3 d auto
+ # hydro 3 s 2.6
+ # hydro 4 f 8.4
+ # hydro 3 d 3.4
+ # hydro 3 p 7.8
+ # "Fourth tier" - improvements: -0.33 meV to -0.11 meV
+ # hydro 2 p 1.6
+ # hydro 5 g 10.8
+ # hydro 5 f 11.2
+ # hydro 3 d 1
+ # hydro 4 s 4.5
+ # Further basis functions that fell out of the optimization - noise
+ # level... < -0.08 meV
+ # hydro 4 d 6.6
+ # hydro 5 g 16.4
+ # hydro 4 d 9
+ ################################################################################
+ #
+ # For methods that use the localized form of the "resolution of identity" for
+ # the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+ # hybrid density functional calculations, the highest accuracy can be obtained by
+ # uncommenting the line beginning with "for_aux" below, thus adding an extra g radial
+ # function to the construction of the product basis set for the expansion.
+ # See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+ #
+ ################################################################################
+ #
+ # for_aux hydro 5 g 6.0
+
+ -----------------------------------------------------------------------
+ Completed first pass over input file control.in .
+ -----------------------------------------------------------------------
+
+
+ -----------------------------------------------------------------------
+ Parsing geometry.in (first pass over file, find array dimensions only).
+ The contents of geometry.in will be repeated verbatim below
+ unless switched off by setting 'verbatim_writeout .false.' .
+ in the first line of geometry.in .
+ -----------------------------------------------------------------------
+
+ # Diamond structure with lattice constant 5.431 AA.
+ lattice_vector 0.0000 2.7155 2.7155
+ lattice_vector 2.7155 0.0000 2.7155
+ lattice_vector 2.7155 2.7155 0.0000
+
+ atom_frac 0.0 0.0 0.0 Si
+ atom_frac 0.25 0.25 0.25 Si
+
+ -----------------------------------------------------------------------
+ Completed first pass over input file geometry.in .
+ -----------------------------------------------------------------------
+
+
+ Basic array size parameters:
+ | Number of species : 1
+ | Number of atoms : 2
+ | Number of lattice vectors : 3
+ | Max. basis fn. angular momentum : 4
+ | Max. atomic/ionic basis occupied n: 3
+ | Max. number of basis fn. types : 3
+ | Max. radial fns per species/type : 5
+ | Max. logarithmic grid size : 1346
+ | Max. radial integration grid size : 85
+ | Max. angular integration grid size: 434
+ | Max. angular grid division number : 8
+ | Radial grid for Hartree potential : 1346
+ | Number of spin channels : 1
+
+------------------------------------------------------------
+ Reading file control.in.
+------------------------------------------------------------
+ XC: Using PBE gradient-corrected functionals.
+ The 'LVL' version of RI (resolution of identity) technique is used.
+ ** This is a localized expansion of all basis function products.
+ Its intended use are Hartree-Fock and hybrid functionals.
+ For RPA, MP2, GW, etc., LVL is not yet as accurate. In those cases, check carefully.
+ Charge = 0.000000E+00: Neutral system requested explicitly.
+ Spin treatment: No spin polarisation.
+ Scalar relativistic treatment of kinetic energy: on-site free-atom approximation to ZORA.
+ Using the default MBD implementation with analytical forces
+ Kohn-Sham eigenvalues and eigenfunctions calculated by the ELPA eigensolver library.
+ Threshold for basis singularities: 0.1000E-04
+ Number of empty states per atom: 8
+ Convergence accuracy of forces: 0.1000E-03
+ Convergence accuracy of self-consistent charge density: 0.1000E-04
+ Convergence accuracy of sum of eigenvalues: 0.1000E-02
+ Convergence accuracy of total energy: 0.1000E-05
+ Maximum number of s.-c. iterations : 600
+ Using pulay charge density mixing.
+ Pulay mixing - number of memorized iterations: 6
+ Charge density mixing - mixing parameter: 0.0800
+ Occupation type: Gaussian broadening, width = 0.100000E-01 eV.
+ Found k-point grid: 10 10 10
+ Found k-point grid multipliers for perturbative DOS : 8 8 8
+ Calculating density of states with
+ | energy interval :-20.000000 20.000000
+ | points & broadening : 10000 0.100000
+ Calculating atom-projected density of states with
+ | energy interval :-20.000000**********
+ | points & broadening : 160 0.100000
+ Calculating angular-momentum projected DOS with
+ | energy interval :-20.000000 20.000000
+ | points & broadening : 10000 0.100000
+
+ Plot band 1
+ | begin 0.500000 0.500000 0.500000
+ | end 0.000000 0.000000 0.000000
+ | number of points: 50
+
+ Plot band 2
+ | begin 0.000000 0.000000 0.000000
+ | end 0.000000 0.500000 0.500000
+ | number of points: 50
+
+ Plot band 3
+ | begin 0.000000 0.500000 0.500000
+ | end 0.250000 0.500000 0.750000
+ | number of points: 50
+
+ Plot band 4
+ | begin 0.250000 0.500000 0.750000
+ | end 0.375000 0.375000 0.750000
+ | number of points: 50
+
+ Reading configuration options for species Si .
+ | Found nuclear charge : 14.0000
+ | Found atomic mass : 28.0855000000000 amu
+ | Found l_max for Hartree potential : 6
+ | Found cutoff potl. onset [A], width [A], scale factor : 4.00000 2.00000 1.00000
+ | Threshold for basis-dependent cutoff potential is 0.100000E-03
+ | Found data for basic radial integration grid : 42 points, outermost radius = 7.000 A
+ | Found multiplier for basic radial grid : 2
+ | Found angular grid specification: user-specified.
+ | Specified grid contains 6 separate shells.
+ | Check grid settings after all constraints further below.
+ | Found free-atom valence shell : 3 s 2.000
+ | Found free-atom valence shell : 3 p 2.000
+ | Found free-ion valence shell : 3 s 1.000
+ | Found free-ion valence shell : 3 p 1.000
+ | Found hydrogenic basis function : 3 d 4.200
+ | Found hydrogenic basis function : 2 p 1.400
+ | Found hydrogenic basis function : 4 f 6.200
+ | Found ionic basis function : 3 s , default cutoff radius.
+ | Found hydrogenic basis function : 3 d 9.000
+ | Found hydrogenic basis function : 5 g 9.400
+ Species Si : Missing cutoff potential type.
+ Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
+ Species Si: No 'logarithmic' tag. Using default grid for free atom:
+ | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
+ | Will include ionic basis functions of 2.0-fold positive Si ion.
+ Species Si: On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
+ Using default value basis_acc = 0.1000000E-03.
+ Species Si : Using default innermost maximum threshold i_radial= 2 for radial functions.
+ Species Si : Default cutoff onset for free atom density etc. : 0.40000000E+01 AA.
+ Species Si : Basic radial grid will be enhanced according to radial_multiplier = 2, to contain 85 grid points.
+
+ Finished reading input file 'control.in'. Consistency checks are next.
+
+ Target number of points in a grid batch is not set. Defaulting to 100
+ Method for grid partitioning is not set. Defaulting to parallel hash+maxmin partitioning.
+ Batch size limit is not set. Defaulting to 200
+ By default, will store active basis functions for each batch.
+ If in need of memory, prune_basis_once .false. can be used to disable this option.
+ communication_type for Hartree potential was not specified.
+ Defaulting to calc_hartree .
+ Pulay mixer: Number of initial linear mixing iterations not set.
+ Defaulting to 0 iterations.
+ Work space size for distributed Hartree potential not set.
+ Defaulting to 0.200000E+03 MB.
+ Algorithm-dependent basis array size parameters:
+ | n_max_pulay : 6
+ Presetting 40 iterations before the initial mixing cycle
+ is restarted anyway using the sc_init_iter criterion / keyword.
+ Presetting a factor 1.000 between actual scf density residual
+ and density convergence criterion sc_accuracy_rho below which sc_init_iter
+ takes no effect.
+ Geometry relaxation not requested: no relaxation will be performed.
+ Handling of forces: Unphysical translation and rotation will be removed from forces.
+ No accuracy limit for integral partition fn. given. Defaulting to 0.1000E-14.
+ No threshold value for u(r) in integrations given. Defaulting to 0.1000E-05.
+ No accuracy for occupation numbers given. Defaulting to 0.1000E-07.
+ No threshold value for occupation numbers given. Defaulting to 0.0000E+00.
+ No accuracy for fermi level given. Defaulting to 0.1000E-19.
+ Maximum # of iterations to find E_F not set. Defaulting to 200.
+ * You have 1000 k-points in your system, but only 32 MPI-tasks available.
+ * In this case using ScaLAPACK is not necessary / supported.
+ * Switching to default eigenvalue solver (lapack_fast) instead.
+ Will not use alltoall communication since running on < 1024 CPUs.
+ partition_type (choice of integration weights) for integrals was not specified.
+ | Using a version of the partition function of Stratmann and coworkers ('stratmann_smoother').
+ | At each grid point, the set of atoms used to build the partition table is smoothly restricted to
+ | only those atoms whose free-atom density would be non-zero at that grid point.
+ Partitioning for Hartree potential was not defined. Using partition_type for integrals.
+ | Adjusted default value of keyword multip_moments_threshold to: 0.10000000E-11
+ | This value may affect high angular momentum components of the Hartree potential in periodic systems.
+ Angular momentum expansion for Kerker preconditioner not set explicitly.
+ | Using default value of 0
+ No explicit requirement for turning off preconditioner.
+ | By default, it will be turned off when the charge convergence reaches
+ | sc_accuracy_rho = 0.100000E-04
+ | sc_accuracy_eev = 0.100000E-02
+ | sc_accuracy_etot = 0.100000E-05
+ No special mixing parameter while Kerker preconditioner is on.
+ Using default: charge_mix_param = 0.0800.
+ No q(lm)/r^(l+1) cutoff set for long-range Hartree potential.
+ | Using default value of 0.100000E-09 .
+ | Verify using the multipole_threshold keyword.
+ Defaulting to new monopole extrapolation.
+ Density update method: automatic selection selected.
+ Using density matrix based charge density update.
+ Using density matrix based charge density update.
+ Using packed matrix style: index .
+ Defaulting to use time-reversal symmetry for k-point grid.
+------------------------------------------------------------
+
+
+------------------------------------------------------------
+ Reading geometry description geometry.in.
+------------------------------------------------------------
+ Input structure read successfully.
+ The structure contains 2 atoms, and a total of 28.000 electrons.
+
+ Input geometry:
+ | Unit cell:
+ | 0.000000 2.715500 2.715500
+ | 2.715500 0.000000 2.715500
+ | 2.715500 2.715500 0.000000
+ | Atomic structure:
+ | Atom x [A] y [A] z [A]
+ | 1: Species Si 0.000000 0.000000 0.000000
+ | 2: Species Si 1.357750 1.357750 1.357750
+
+ Lattice parameters for dimension 3 lattice : 3.840297 3.840297 3.840297 60.000000 60.000000 60.000000
+
+ |
+
+ | The smallest distance between any two atoms is 2.35169198 AA.
+ |
+ | The first atom of this pair is atom number 1 .
+ | The second atom of this pair is atom number 2 .
+ | Wigner-Seitz cell of the first atom image 0 0 0 .
+ | (The Wigner-Seitz cell of the second atom is 0 0 0 by definition.)
+
+ Quantities derived from the lattice vectors:
+ | Reciprocal lattice vector 1: -1.156911 1.156911 1.156911
+ | Reciprocal lattice vector 2: 1.156911 -1.156911 1.156911
+ | Reciprocal lattice vector 3: 1.156911 1.156911 -1.156911
+ | Unit cell volume : 0.400479E+02 A^3
+
+ Fractional coordinates:
+ L1 L2 L3
+ atom_frac 0.00000000 0.00000000 0.00000000 Si
+ atom_frac 0.25000000 0.25000000 0.25000000 Si
+
+ Structure-dependent array size parameters:
+ | Maximum number of distinct radial functions : 11
+ | Maximum number of basis functions : 78
+ | Number of Kohn-Sham states (occupied + empty): 22
+------------------------------------------------------------
+
+------------------------------------------------------------
+ Preparing all fixed parts of the calculation.
+------------------------------------------------------------
+ Determining machine precision:
+ 2.225073858507201E-308
+ Setting up grids for atomic and cluster calculations.
+
+ Creating wave function, potential, and density for free atoms.
+
+ Species: Si
+
+ List of occupied orbitals and eigenvalues:
+ n l occ energy [Ha] energy [eV]
+ 1 0 2.0000 -65.775969 -1789.8552
+ 2 0 2.0000 -5.123557 -139.4191
+ 3 0 2.0000 -0.394463 -10.7339
+ 2 1 6.0000 -3.508175 -95.4623
+ 3 1 2.0000 -0.147003 -4.0002
+
+ Creating fixed part of basis set: Ionic, confined, hydrogenic.
+
+ Si ion:
+
+ List of free ionic orbitals and eigenvalues:
+ n l energy [Ha] energy [eV]
+ 1 0 -66.641157 -1813.3982
+ 2 0 -5.964274 -162.2962
+ 3 0 -1.073878 -29.2217
+ 2 1 -4.350005 -118.3697
+ 3 1 -0.776571 -21.1316
+
+
+ List of ionic basis orbitals and eigenvalues:
+ n l energy [Ha] energy [eV] outer radius [A]
+ 3 0 -1.073870 -29.2215 4.534782
+
+
+ Si hydrogenic:
+
+ List of hydrogenic basis orbitals:
+ n l effective z eigenvalue [eV] inner max. [A] outer max. [A] outer radius [A]
+ 3 2 4.200000 -26.6668 1.139231 1.139231 5.315897
+ 2 1 1.400000 -6.6027 1.490786 1.490786 5.447472
+ 4 3 6.200000 -32.6870 1.368518 1.368518 5.381283
+ 3 2 9.000000 -122.4512 0.527387 0.527387 3.181181
+ 5 4 9.400000 -48.0877 1.402391 1.402391 5.251306
+
+
+ Adding cutoff potential to free-atom effective potential.
+ Creating atomic-like basis functions for current effective potential.
+
+ Species Si :
+
+ List of atomic basis orbitals and eigenvalues:
+ n l energy [Ha] energy [eV] outer radius [A]
+ 1 0 -65.775969 -1789.8552 0.789468
+ 2 0 -5.123557 -139.4191 2.815114
+ 3 0 -0.394463 -10.7339 5.315897
+ 2 1 -3.508175 -95.4623 3.259919
+ 3 1 -0.147003 -4.0002 5.447472
+
+ Assembling full basis from fixed parts.
+ | Species Si : atomic orbital 1 s accepted.
+ | Species Si : atomic orbital 2 s accepted.
+ | Species Si : ionic orbital 3 s accepted.
+ | Species Si : atomic orbital 3 s accepted.
+ | Species Si : atomic orbital 2 p accepted.
+ | Species Si : atomic orbital 3 p accepted.
+ | Species Si : hydro orbital 2 p accepted.
+ | Species Si : hydro orbital 3 d accepted.
+ | Species Si : hydro orbital 3 d accepted.
+ | Species Si : hydro orbital 4 f accepted.
+ | Species Si : hydro orbital 5 g accepted.
+
+ Basis size parameters after reduction:
+ | Total number of radial functions: 11
+ | Total number of basis functions : 78
+
+ Per-task memory consumption for arrays in subroutine allocate_ext:
+ | 3.792652MB.
+ Testing on-site integration grid accuracy.
+ | Species Function <phi|h_atom|phi> (log., in eV) <phi|h_atom|phi> (rad., in eV)
+ 1 1 -1789.8551969286 -1789.8551654044
+ 1 2 -139.4190834032 -139.4190829157
+ 1 3 -10.3851269365 -10.3851269662
+ 1 4 5.2748560831 5.2746879749
+ 1 5 -95.4622899789 -95.4622898460
+ 1 6 -4.0035070090 -4.0036255172
+ 1 7 4.8352944695 4.8334925957
+ 1 8 36.0281341134 36.0281341202
+ 1 9 21.0467703617 21.0467633086
+ 1 10 19.1745287805 19.1745199964
+ 1 11 35.6867439284 35.6867482281
+
+ Preparing densities etc. for the partition functions (integrals / Hartree potential).
+
+ Preparations completed.
+ max(cpu_time) : 0.244 s.
+ Wall clock time (cpu1) : 0.255 s.
+------------------------------------------------------------
+
+------------------------------------------------------------
+ Begin self-consistency loop: Initialization.
+
+ Date : 20170508, Time : 200327.012
+------------------------------------------------------------
+
+ Initializing index lists of integration centers etc. from given atomic structure:
+ Mapping all atomic coordinates to central unit cell.
+
+ Initializing the k-points
+ Using symmetry for reducing the k-points
+ | k-points reduced from: 1000 to 504
+ | Number of k-points : 504
+ The eigenvectors in the calculations are COMPLEX.
+ | K-points in task 0: 15
+ | K-points in task 1: 16
+ | K-points in task 2: 16
+ | K-points in task 3: 16
+ | K-points in task 4: 16
+ | K-points in task 5: 16
+ | K-points in task 6: 16
+ | K-points in task 7: 16
+ | K-points in task 8: 16
+ | K-points in task 9: 16
+ | K-points in task 10: 16
+ | K-points in task 11: 16
+ | K-points in task 12: 16
+ | K-points in task 13: 16
+ | K-points in task 14: 16
+ | K-points in task 15: 16
+ | K-points in task 16: 16
+ | K-points in task 17: 16
+ | K-points in task 18: 16
+ | K-points in task 19: 16
+ | K-points in task 20: 16
+ | K-points in task 21: 16
+ | K-points in task 22: 16
+ | K-points in task 23: 16
+ | K-points in task 24: 16
+ | K-points in task 25: 15
+ | K-points in task 26: 15
+ | K-points in task 27: 15
+ | K-points in task 28: 15
+ | K-points in task 29: 15
+ | K-points in task 30: 15
+ | K-points in task 31: 15
+ | Number of basis functions in the Hamiltonian integrals : 3591
+ | Number of basis functions in a single unit cell : 78
+ | Number of centers in hartree potential : 594
+ | Number of centers in hartree multipole : 480
+ | Number of centers in electron density summation: 336
+ | Number of centers in basis integrals : 378
+ | Number of centers in integrals : 170
+ | Number of centers in hamiltonian : 336
+ | Consuming 1543 KiB for k_phase.
+ | Number of super-cells (origin) [n_cells] : 1331
+ | Number of super-cells (after PM_index) [n_cells] : 196
+ | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 196
+ | Size of matrix packed + index [n_hamiltonian_matrix_size] : 331057
+ Partitioning the integration grid into batches with parallel hashing+maxmin method.
+ | Number of batches: 504
+ | Maximal batch size: 107
+ | Minimal batch size: 51
+ | Average batch size: 71.103
+ | Standard deviation of batch sizes: 10.624
+
+ Integration load balanced across 32 MPI tasks.
+ Work distribution over tasks is as follows:
+ Task 0 has 1113 integration points.
+ Task 1 has 1166 integration points.
+ Task 2 has 1120 integration points.
+ Task 3 has 1102 integration points.
+ Task 4 has 1092 integration points.
+ Task 5 has 1097 integration points.
+ Task 6 has 1154 integration points.
+ Task 7 has 1115 integration points.
+ Task 8 has 1092 integration points.
+ Task 9 has 1089 integration points.
+ Task 10 has 1098 integration points.
+ Task 11 has 1172 integration points.
+ Task 12 has 1101 integration points.
+ Task 13 has 1123 integration points.
+ Task 14 has 1147 integration points.
+ Task 15 has 1132 integration points.
+ Task 16 has 1118 integration points.
+ Task 17 has 1127 integration points.
+ Task 18 has 1089 integration points.
+ Task 19 has 1078 integration points.
+ Task 20 has 1128 integration points.
+ Task 21 has 1146 integration points.
+ Task 22 has 1128 integration points.
+ Task 23 has 1167 integration points.
+ Task 24 has 1121 integration points.
+ Task 25 has 1124 integration points.
+ Task 26 has 1130 integration points.
+ Task 27 has 1171 integration points.
+ Task 28 has 1079 integration points.
+ Task 29 has 1119 integration points.
+ Task 30 has 1077 integration points.
+ Task 31 has 1121 integration points.
+ Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
+ | initialize_grid_storage: Actual outermost partition radius vs. multipole_radius_free
+ | (-- VB: in principle, multipole_radius_free should be larger, hence this output)
+ | Species 1: Confinement radius = 6.000000000000000 AA, multipole_radius_free = 6.007157080273940 AA.
+ | Species 1: outer_partition_radius set to 6.007157080273940 AA .
+ | Original list of interatomic distances with 378 x 378 entries is created.
+ | Net number of integration points: 35836
+ | of which are non-zero points : 27252
+ | Numerical average free-atom electrostatic potential : -13.51703366 eV
+ Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes).
+ | Maximal number of non-zero basis functions: 1349 in task 0
+ | Maximal number of non-zero basis functions: 1352 in task 1
+ | Maximal number of non-zero basis functions: 1381 in task 2
+ | Maximal number of non-zero basis functions: 1465 in task 3
+ | Maximal number of non-zero basis functions: 1369 in task 4
+ | Maximal number of non-zero basis functions: 1390 in task 5
+ | Maximal number of non-zero basis functions: 1383 in task 6
+ | Maximal number of non-zero basis functions: 1349 in task 7
+ | Maximal number of non-zero basis functions: 1405 in task 8
+ | Maximal number of non-zero basis functions: 1376 in task 9
+ | Maximal number of non-zero basis functions: 1371 in task 10
+ | Maximal number of non-zero basis functions: 1355 in task 11
+ | Maximal number of non-zero basis functions: 1355 in task 12
+ | Maximal number of non-zero basis functions: 1429 in task 13
+ | Maximal number of non-zero basis functions: 1377 in task 14
+ | Maximal number of non-zero basis functions: 1370 in task 15
+ | Maximal number of non-zero basis functions: 1390 in task 16
+ | Maximal number of non-zero basis functions: 1429 in task 17
+ | Maximal number of non-zero basis functions: 1370 in task 18
+ | Maximal number of non-zero basis functions: 1413 in task 19
+ | Maximal number of non-zero basis functions: 1350 in task 20
+ | Maximal number of non-zero basis functions: 1332 in task 21
+ | Maximal number of non-zero basis functions: 1384 in task 22
+ | Maximal number of non-zero basis functions: 1350 in task 23
+ | Maximal number of non-zero basis functions: 1405 in task 24
+ | Maximal number of non-zero basis functions: 1419 in task 25
+ | Maximal number of non-zero basis functions: 1392 in task 26
+ | Maximal number of non-zero basis functions: 1394 in task 27
+ | Maximal number of non-zero basis functions: 1384 in task 28
+ | Maximal number of non-zero basis functions: 1371 in task 29
+ | Maximal number of non-zero basis functions: 1413 in task 30
+ | Maximal number of non-zero basis functions: 1392 in task 31
+ | MBD: Using the same k-grid sampling as DFT
+ Integrating Hamiltonian matrix: batch-based integration.
+ Time summed over all CPUs for integration: real work 18.602 s, elapsed 19.428 s
+ Integrating overlap matrix.
+ Time summed over all CPUs for integration: real work 14.649 s, elapsed 15.452 s
+ Decreasing sparse matrix size:
+ Tolerance: 9.999999824516700E-014
+ Hamiltonian matrix
+ | Array has 287266 nonzero elements out of 331057 elements
+ | Sparsity factor is 0.132
+ Overlap matrix
+ | Array has 270916 nonzero elements out of 331057 elements
+ | Sparsity factor is 0.182
+ New size of hamiltonian matrix: 288501
+
+ Solving generalized eigenproblem
+ Transforming overlap matrix and checking for singularities.
+ Overlap matrix is nonsingular at first k-point:
+ | Lowest eigenvalue: 0.630311E-03
+ Determining occupation numbers for Kohn-Sham eigenstates.
+ | Chemical potential (Fermi level) in eV : -.59318443E+01
+ | Error in electron count due to remaining E_F inaccuracy: 0.25863756E-11
+ | Maximum occupation number of highest empty state: 0.00E+00
+
+ Writing Kohn-Sham eigenvalues.
+ K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice)
+
+ State Occupation Eigenvalue [Ha] Eigenvalue [eV]
+ 1 2.00000 -65.804971 -1790.64436
+ 2 2.00000 -65.804971 -1790.64436
+ 3 2.00000 -5.157172 -140.33380
+ 4 2.00000 -5.156888 -140.32607
+ 5 2.00000 -3.541797 -96.37720
+ 6 2.00000 -3.541797 -96.37720
+ 7 2.00000 -3.541797 -96.37720
+ 8 2.00000 -3.541173 -96.36021
+ 9 2.00000 -3.541173 -96.36021
+ 10 2.00000 -3.541173 -96.36021
+ 11 2.00000 -0.676873 -18.41866
+ 12 2.00000 -0.241529 -6.57233
+ 13 2.00000 -0.241529 -6.57233
+ 14 2.00000 -0.241529 -6.57233
+ 15 0.00000 -0.139417 -3.79373
+ 16 0.00000 -0.139417 -3.79373
+ 17 0.00000 -0.139417 -3.79373
+ 18 0.00000 -0.117879 -3.20766
+ 19 0.00000 0.056297 1.53192
+ 20 0.00000 0.056297 1.53192
+ 21 0.00000 0.081625 2.22112
+ 22 0.00000 0.214111 5.82625
+
+ What follows are estimated values for band gap, HOMO, LUMO, etc.
+ | They are estimated on a discrete k-point grid and not necessarily exact.
+ | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+ Highest occupied state (VBM) at -6.57233497 eV (relative to internal zero)
+ | Occupation number: 2.00000000
+ | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice)
+
+ Lowest unoccupied state (CBM) at -5.69483135 eV (relative to internal zero)
+ | Occupation number: 0.00000000
+ | K-point: 32 at 0.000000 0.400000 0.400000 (in units of recip. lattice)
+
+ ESTIMATED overall HOMO-LUMO gap: 0.87750362 eV between HOMO at k-point 1 and LUMO at k-point 32
+ | This appears to be an indirect band gap.
+ | Smallest direct gap : 2.77860306 eV for k_point 1 at 0.000000 0.400000 0.400000 (in units of recip. lattice)
+ The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+ this system is most likely an insulator or a semiconductor.
+ Calculating total energy contributions from superposition of free atom densities.
+
+ Total energy components:
+ | Sum of eigenvalues : -329.74003883 Ha -8972.68298166 eV
+ | XC energy correction : -41.73061839 Ha -1135.54790252 eV
+ | XC potential correction : 53.89327714 Ha 1466.51068626 eV
+ | Free-atom electrostatic energy: -263.16647022 Ha -7161.12400869 eV
+ | Hartree energy correction : 0.00000000 Ha 0.00000000 eV
+ | Entropy correction : -0.00000000 Ha -0.00000000 eV
+ | ---------------------------
+ | Total energy : -580.74385030 Ha -15802.84420660 eV
+ | Total energy, T -> 0 : -580.74385030 Ha -15802.84420660 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy : -580.74385030 Ha -15802.84420660 eV
+
+ Derived energy quantities:
+ | Kinetic energy : 582.31111448 Ha 15845.49163466 eV
+ | Electrostatic energy : -1121.32434639 Ha -30512.78793875 eV
+ | Energy correction for multipole
+ | error in Hartree potential : 0.00000000 Ha 0.00000000 eV
+ | Sum of eigenvalues per atom : -4486.34149083 eV
+ | Total energy (T->0) per atom : -7901.42210330 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy per atom : -7901.42210330 eV
+ Initialize hartree_potential_storage
+ Max. number of atoms included in rho_multipole: 2
+
+ End scf initialization - timings : max(cpu_time) wall_clock(cpu1)
+ | Time for scf. initialization : 1.960 s 2.081 s
+ | Boundary condition initialization : 0.300 s 0.301 s
+ | Integration : 1.108 s 1.134 s
+ | Solution of K.-S. eqns. : 0.280 s 0.327 s
+ | Grid partitioning : 0.120 s 0.130 s
+ | Preloading free-atom quantities on grid : 0.012 s 0.011 s
+ | Free-atom superposition energy : 0.016 s 0.017 s
+ | Total energy evaluation : 0.004 s 0.005 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+ Begin self-consistency iteration # 1
+
+ Date : 20170508, Time : 200329.097
+------------------------------------------------------------
+ Evaluating new KS density using the density matrix
+ Evaluating density matrix
+ Time summed over all CPUs for getting density from density matrix: real work 29.042 s, elapsed 30.535 s
+ Integration grid: deviation in total charge (<rho> - N_e) = 0.000000E+00
+ Pulay mixing of updated and previous charge densities.
+
+ Evaluating partitioned Hartree potential by multipole expansion.
+ | Analytical far-field extrapolation by fixed multipoles:
+ | Hartree multipole sum: apparent total charge = 0.344294E-03
+ Summing up the Hartree potential.
+ | Estimated reciprocal-space cutoff momentum G_max: 3.32253784 bohr^-1 .
+ | Reciprocal lattice points for long-range Hartree potential: 168
+ Time summed over all CPUs for potential: real work 9.106 s, elapsed 9.805 s
+ | RMS charge density error from multipole expansion : 0.446567E-03
+ | Average real-space part of the electrostatic potential : 0.03027379 eV
+
+ Integrating Hamiltonian matrix: batch-based integration.
+ Time summed over all CPUs for integration: real work 18.083 s, elapsed 18.884 s
+
+ Solving generalized eigenproblem
+ Determining occupation numbers for Kohn-Sham eigenstates.
+ | Chemical potential (Fermi level) in eV : -.60313835E+01
+ | Error in electron count due to remaining E_F inaccuracy: 0.25863756E-11
+ | Maximum occupation number of highest empty state: 0.00E+00
+
+ Writing Kohn-Sham eigenvalues.
+ K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice)
+
+ State Occupation Eigenvalue [Ha] Eigenvalue [eV]
+ 1 2.00000 -65.802039 -1790.56457
+ 2 2.00000 -65.802039 -1790.56457
+ 3 2.00000 -5.154835 -140.27021
+ 4 2.00000 -5.154551 -140.26247
+ 5 2.00000 -3.539393 -96.31179
+ 6 2.00000 -3.539393 -96.31179
+ 7 2.00000 -3.539393 -96.31179
+ 8 2.00000 -3.538769 -96.29481
+ 9 2.00000 -3.538769 -96.29481
+ 10 2.00000 -3.538769 -96.29481
+ 11 2.00000 -0.675602 -18.38408
+ 12 2.00000 -0.239864 -6.52703
+ 13 2.00000 -0.239864 -6.52703
+ 14 2.00000 -0.239864 -6.52703
+ 15 0.00000 -0.138420 -3.76661
+ 16 0.00000 -0.138420 -3.76661
+ 17 0.00000 -0.138420 -3.76661
+ 18 0.00000 -0.116068 -3.15837
+ 19 0.00000 0.057306 1.55937
+ 20 0.00000 0.057306 1.55937
+ 21 0.00000 0.082014 2.23172
+ 22 0.00000 0.214620 5.84012
+
+ What follows are estimated values for band gap, HOMO, LUMO, etc.
+ | They are estimated on a discrete k-point grid and not necessarily exact.
+ | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+ Highest occupied state (VBM) at -6.52703245 eV (relative to internal zero)
+ | Occupation number: 2.00000000
+ | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice)
+
+ Lowest unoccupied state (CBM) at -5.67813298 eV (relative to internal zero)
+ | Occupation number: 0.00000000
+ | K-point: 32 at 0.000000 0.400000 0.400000 (in units of recip. lattice)
+
+ ESTIMATED overall HOMO-LUMO gap: 0.84889947 eV between HOMO at k-point 1 and LUMO at k-point 32
+ | This appears to be an indirect band gap.
+ | Smallest direct gap : 2.76042367 eV for k_point 1 at 0.000000 0.400000 0.400000 (in units of recip. lattice)
+ The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+ this system is most likely an insulator or a semiconductor.
+
+ Total energy components:
+ | Sum of eigenvalues : -329.67928644 Ha -8971.02982490 eV
+ | XC energy correction : -41.73473435 Ha -1135.65990353 eV
+ | XC potential correction : 53.89859360 Ha 1466.65535435 eV
+ | Free-atom electrostatic energy: -263.16647022 Ha -7161.12400869 eV
+ | Hartree energy correction : -0.06096904 Ha -1.65905210 eV
+ | Entropy correction : 0.00000000 Ha 0.00000000 eV
+ | ---------------------------
+ | Total energy : -580.74286646 Ha -15802.81743487 eV
+ | Total energy, T -> 0 : -580.74286646 Ha -15802.81743487 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy : -580.74286646 Ha -15802.81743487 eV
+
+ Derived energy quantities:
+ | Kinetic energy : 582.31621386 Ha 15845.63039585 eV
+ | Electrostatic energy : -1121.32434596 Ha -30512.78792719 eV
+ | Energy correction for multipole
+ | error in Hartree potential : -0.00051700 Ha -0.01406824 eV
+ | Sum of eigenvalues per atom : -4485.51491245 eV
+ | Total energy (T->0) per atom : -7901.40871743 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy per atom : -7901.40871743 eV
+
+ Self-consistency convergence accuracy:
+ | Change of charge density : 0.1178E+00
+ | Change of sum of eigenvalues : 0.1653E+01 eV
+ | Change of total energy : 0.2677E-01 eV
+
+ End self-consistency iteration # 1 : max(cpu_time) wall_clock(cpu1)
+ | Time for this iteration : 2.184 s 2.211 s
+ | Charge density update : 1.004 s 1.013 s
+ | Density mixing & preconditioning : 0.072 s 0.075 s
+ | Hartree multipole update : 0.008 s 0.009 s
+ | Hartree multipole summation : 0.320 s 0.329 s
+ | Integration : 0.600 s 0.598 s
+ | Solution of K.-S. eqns. : 0.184 s 0.181 s
+ | Total energy evaluation : 0.004 s 0.001 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+ Begin self-consistency iteration # 2
+
+ Date : 20170508, Time : 200331.308
+------------------------------------------------------------
+ Evaluating new KS density using the density matrix
+ Evaluating density matrix
+ Time summed over all CPUs for getting density from density matrix: real work 28.956 s, elapsed 30.462 s
+ Integration grid: deviation in total charge (<rho> - N_e) = 0.000000E+00
+ Pulay mixing of updated and previous charge densities.
+
+ Evaluating partitioned Hartree potential by multipole expansion.
+ | Analytical far-field extrapolation by fixed multipoles:
+ | Hartree multipole sum: apparent total charge = 0.389803E-02
+ Summing up the Hartree potential.
+ Time summed over all CPUs for potential: real work 10.258 s, elapsed 11.274 s
+ | RMS charge density error from multipole expansion : 0.527552E-02
+ | Average real-space part of the electrostatic potential : 0.35246675 eV
+
+ Integrating Hamiltonian matrix: batch-based integration.
+ Time summed over all CPUs for integration: real work 18.082 s, elapsed 18.900 s
+
+ Solving generalized eigenproblem
+ Determining occupation numbers for Kohn-Sham eigenstates.
+ | Chemical potential (Fermi level) in eV : -.54977424E+01
+ | Error in electron count due to remaining E_F inaccuracy: 0.25899283E-11
+ | Maximum occupation number of highest empty state: 0.00E+00
+
+ What follows are estimated values for band gap, HOMO, LUMO, etc.
+ | They are estimated on a discrete k-point grid and not necessarily exact.
+ | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+ Highest occupied state (VBM) at -6.00274516 eV (relative to internal zero)
+ | Occupation number: 2.00000000
+ | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice)
+
+ Lowest unoccupied state (CBM) at -5.44687489 eV (relative to internal zero)
+ | Occupation number: 0.00000000
+ | K-point: 281 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+
+ ESTIMATED overall HOMO-LUMO gap: 0.55587027 eV between HOMO at k-point 1 and LUMO at k-point 281
+ | This appears to be an indirect band gap.
+ | Smallest direct gap : 2.55163918 eV for k_point 1 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+ The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+ this system is most likely an insulator or a semiconductor.
+
+ Total energy components:
+ | Sum of eigenvalues : -329.03593630 Ha -8953.52337707 eV
+ | XC energy correction : -41.79213196 Ha -1137.22177175 eV
+ | XC potential correction : 53.97154392 Ha 1468.64043367 eV
+ | Free-atom electrostatic energy: -263.16647022 Ha -7161.12400869 eV
+ | Hartree energy correction : -0.71527434 Ha -19.46360501 eV
+ | Entropy correction : -0.00000000 Ha -0.00000000 eV
+ | ---------------------------
+ | Total energy : -580.73826890 Ha -15802.69232885 eV
+ | Total energy, T -> 0 : -580.73826890 Ha -15802.69232885 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy : -580.73826890 Ha -15802.69232885 eV
+
+ Derived energy quantities:
+ | Kinetic energy : 582.34180036 Ha 15846.32664010 eV
+ | Electrostatic energy : -1121.28793730 Ha -30511.79719721 eV
+ | Energy correction for multipole
+ | error in Hartree potential : -0.00615853 Ha -0.16758205 eV
+ | Sum of eigenvalues per atom : -4476.76168854 eV
+ | Total energy (T->0) per atom : -7901.34616443 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy per atom : -7901.34616443 eV
+
+ Self-consistency convergence accuracy:
+ | Change of charge density : 0.1079E+00
+ | Change of sum of eigenvalues : 0.1751E+02 eV
+ | Change of total energy : 0.1251E+00 eV
+
+ End self-consistency iteration # 2 : max(cpu_time) wall_clock(cpu1)
+ | Time for this iteration : 2.212 s 2.213 s
+ | Charge density update : 1.000 s 0.997 s
+ | Density mixing & preconditioning : 0.068 s 0.067 s
+ | Hartree multipole update : 0.004 s 0.004 s
+ | Hartree multipole summation : 0.368 s 0.365 s
+ | Integration : 0.600 s 0.597 s
+ | Solution of K.-S. eqns. : 0.184 s 0.181 s
+ | Total energy evaluation : 0.004 s 0.001 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+ Begin self-consistency iteration # 3
+
+ Date : 20170508, Time : 200333.522
+------------------------------------------------------------
+ Evaluating new KS density using the density matrix
+ Evaluating density matrix
+ Time summed over all CPUs for getting density from density matrix: real work 29.022 s, elapsed 30.542 s
+ Integration grid: deviation in total charge (<rho> - N_e) = 0.000000E+00
+ Pulay mixing of updated and previous charge densities.
+
+ Evaluating partitioned Hartree potential by multipole expansion.
+ | Analytical far-field extrapolation by fixed multipoles:
+ | Hartree multipole sum: apparent total charge = 0.296909E-02
+ Summing up the Hartree potential.
+ Time summed over all CPUs for potential: real work 10.266 s, elapsed 11.276 s
+ | RMS charge density error from multipole expansion : 0.539667E-02
+ | Average real-space part of the electrostatic potential : 0.32466853 eV
+
+ Integrating Hamiltonian matrix: batch-based integration.
+ Time summed over all CPUs for integration: real work 18.078 s, elapsed 18.872 s
+
+ Solving generalized eigenproblem
+ Determining occupation numbers for Kohn-Sham eigenstates.
+ | Chemical potential (Fermi level) in eV : -.55360304E+01
+ | Error in electron count due to remaining E_F inaccuracy: 0.25863756E-11
+ | Maximum occupation number of highest empty state: 0.00E+00
+
+ What follows are estimated values for band gap, HOMO, LUMO, etc.
+ | They are estimated on a discrete k-point grid and not necessarily exact.
+ | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+ Highest occupied state (VBM) at -6.04609057 eV (relative to internal zero)
+ | Occupation number: 2.00000000
+ | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice)
+
+ Lowest unoccupied state (CBM) at -5.46112948 eV (relative to internal zero)
+ | Occupation number: 0.00000000
+ | K-point: 281 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+
+ ESTIMATED overall HOMO-LUMO gap: 0.58496109 eV between HOMO at k-point 1 and LUMO at k-point 281
+ | This appears to be an indirect band gap.
+ | Smallest direct gap : 2.56354497 eV for k_point 1 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+ The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+ this system is most likely an insulator or a semiconductor.
+
+ Total energy components:
+ | Sum of eigenvalues : -329.18546932 Ha -8957.59237753 eV
+ | XC energy correction : -41.78126245 Ha -1136.92599734 eV
+ | XC potential correction : 53.95745705 Ha 1468.25711050 eV
+ | Free-atom electrostatic energy: -263.16647022 Ha -7161.12400869 eV
+ | Hartree energy correction : -0.56247699 Ha -15.30577769 eV
+ | Entropy correction : -0.00000000 Ha -0.00000000 eV
+ | ---------------------------
+ | Total energy : -580.73822193 Ha -15802.69105075 eV
+ | Total energy, T -> 0 : -580.73822193 Ha -15802.69105075 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy : -580.73822193 Ha -15802.69105075 eV
+
+ Derived energy quantities:
+ | Kinetic energy : 582.21898269 Ha 15842.98460121 eV
+ | Electrostatic energy : -1121.17594217 Ha -30508.74965463 eV
+ | Energy correction for multipole
+ | error in Hartree potential : -0.00615925 Ha -0.16760170 eV
+ | Sum of eigenvalues per atom : -4478.79618877 eV
+ | Total energy (T->0) per atom : -7901.34552538 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy per atom : -7901.34552538 eV
+
+ Self-consistency convergence accuracy:
+ | Change of charge density : 0.1324E-01
+ | Change of sum of eigenvalues : -0.4069E+01 eV
+ | Change of total energy : 0.1278E-02 eV
+
+ End self-consistency iteration # 3 : max(cpu_time) wall_clock(cpu1)
+ | Time for this iteration : 2.212 s 2.211 s
+ | Charge density update : 1.000 s 0.998 s
+ | Density mixing & preconditioning : 0.064 s 0.064 s
+ | Hartree multipole update : 0.008 s 0.004 s
+ | Hartree multipole summation : 0.368 s 0.365 s
+ | Integration : 0.596 s 0.597 s
+ | Solution of K.-S. eqns. : 0.184 s 0.181 s
+ | Total energy evaluation : 0.004 s 0.001 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+ Begin self-consistency iteration # 4
+
+ Date : 20170508, Time : 200335.733
+------------------------------------------------------------
+ Evaluating new KS density using the density matrix
+ Evaluating density matrix
+ Time summed over all CPUs for getting density from density matrix: real work 29.018 s, elapsed 30.536 s
+ Integration grid: deviation in total charge (<rho> - N_e) = -3.552714E-15
+ Pulay mixing of updated and previous charge densities.
+
+ Evaluating partitioned Hartree potential by multipole expansion.
+ | Analytical far-field extrapolation by fixed multipoles:
+ | Hartree multipole sum: apparent total charge = 0.246036E-02
+ Summing up the Hartree potential.
+ Time summed over all CPUs for potential: real work 10.267 s, elapsed 11.279 s
+ | RMS charge density error from multipole expansion : 0.582751E-02
+ | Average real-space part of the electrostatic potential : 0.32642058 eV
+
+ Integrating Hamiltonian matrix: batch-based integration.
+ Time summed over all CPUs for integration: real work 18.076 s, elapsed 18.894 s
+
+ Solving generalized eigenproblem
+ Determining occupation numbers for Kohn-Sham eigenstates.
+ | Chemical potential (Fermi level) in eV : -.55307407E+01
+ | Error in electron count due to remaining E_F inaccuracy: 0.25863756E-11
+ | Maximum occupation number of highest empty state: 0.00E+00
+
+ What follows are estimated values for band gap, HOMO, LUMO, etc.
+ | They are estimated on a discrete k-point grid and not necessarily exact.
+ | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+ Highest occupied state (VBM) at -6.03960235 eV (relative to internal zero)
+ | Occupation number: 2.00000000
+ | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice)
+
+ Lowest unoccupied state (CBM) at -5.45094130 eV (relative to internal zero)
+ | Occupation number: 0.00000000
+ | K-point: 281 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+
+ ESTIMATED overall HOMO-LUMO gap: 0.58866105 eV between HOMO at k-point 1 and LUMO at k-point 281
+ | This appears to be an indirect band gap.
+ | Smallest direct gap : 2.55772039 eV for k_point 1 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+ The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+ this system is most likely an insulator or a semiconductor.
+
+ Total energy components:
+ | Sum of eigenvalues : -329.24959321 Ha -8959.33727718 eV
+ | XC energy correction : -41.77848159 Ha -1136.85032646 eV
+ | XC potential correction : 53.95365289 Ha 1468.15359391 eV
+ | Free-atom electrostatic energy: -263.16647022 Ha -7161.12400869 eV
+ | Hartree energy correction : -0.49733743 Ha -13.53324008 eV
+ | Entropy correction : -0.00000000 Ha -0.00000000 eV
+ | ---------------------------
+ | Total energy : -580.73822956 Ha -15802.69125849 eV
+ | Total energy, T -> 0 : -580.73822956 Ha -15802.69125849 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy : -580.73822956 Ha -15802.69125849 eV
+
+ Derived energy quantities:
+ | Kinetic energy : 582.13472047 Ha 15840.69170959 eV
+ | Electrostatic energy : -1121.09446844 Ha -30506.53264163 eV
+ | Energy correction for multipole
+ | error in Hartree potential : -0.00655679 Ha -0.17841938 eV
+ | Sum of eigenvalues per atom : -4479.66863859 eV
+ | Total energy (T->0) per atom : -7901.34562925 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy per atom : -7901.34562925 eV
+
+ Self-consistency convergence accuracy:
+ | Change of charge density : 0.7239E-02
+ | Change of sum of eigenvalues : -0.1745E+01 eV
+ | Change of total energy : -0.2077E-03 eV
+
+ End self-consistency iteration # 4 : max(cpu_time) wall_clock(cpu1)
+ | Time for this iteration : 2.212 s 2.212 s
+ | Charge density update : 1.000 s 0.998 s
+ | Density mixing & preconditioning : 0.064 s 0.064 s
+ | Hartree multipole update : 0.008 s 0.004 s
+ | Hartree multipole summation : 0.368 s 0.366 s
+ | Integration : 0.600 s 0.597 s
+ | Solution of K.-S. eqns. : 0.184 s 0.181 s
+ | Total energy evaluation : 0.004 s 0.001 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+ Begin self-consistency iteration # 5
+
+ Date : 20170508, Time : 200337.945
+------------------------------------------------------------
+ Evaluating new KS density using the density matrix
+ Evaluating density matrix
+ Time summed over all CPUs for getting density from density matrix: real work 29.023 s, elapsed 30.550 s
+ Integration grid: deviation in total charge (<rho> - N_e) = -7.105427E-15
+ Pulay mixing of updated and previous charge densities.
+
+ Evaluating partitioned Hartree potential by multipole expansion.
+ | Analytical far-field extrapolation by fixed multipoles:
+ | Hartree multipole sum: apparent total charge = 0.169110E-02
+ Summing up the Hartree potential.
+ Time summed over all CPUs for potential: real work 10.269 s, elapsed 11.293 s
+ | RMS charge density error from multipole expansion : 0.588769E-02
+ | Average real-space part of the electrostatic potential : 0.32452090 eV
+
+ Integrating Hamiltonian matrix: batch-based integration.
+ Time summed over all CPUs for integration: real work 18.082 s, elapsed 18.909 s
+
+ Solving generalized eigenproblem
+ Determining occupation numbers for Kohn-Sham eigenstates.
+ | Chemical potential (Fermi level) in eV : -.55337119E+01
+ | Error in electron count due to remaining E_F inaccuracy: 0.25863756E-11
+ | Maximum occupation number of highest empty state: 0.00E+00
+
+ What follows are estimated values for band gap, HOMO, LUMO, etc.
+ | They are estimated on a discrete k-point grid and not necessarily exact.
+ | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+ Highest occupied state (VBM) at -6.04282922 eV (relative to internal zero)
+ | Occupation number: 2.00000000
+ | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice)
+
+ Lowest unoccupied state (CBM) at -5.45163056 eV (relative to internal zero)
+ | Occupation number: 0.00000000
+ | K-point: 281 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+
+ ESTIMATED overall HOMO-LUMO gap: 0.59119866 eV between HOMO at k-point 1 and LUMO at k-point 281
+ | This appears to be an indirect band gap.
+ | Smallest direct gap : 2.55882748 eV for k_point 1 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+ The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+ this system is most likely an insulator or a semiconductor.
+
+ Total energy components:
+ | Sum of eigenvalues : -329.25163132 Ha -8959.39273711 eV
+ | XC energy correction : -41.78086581 Ha -1136.91520421 eV
+ | XC potential correction : 53.95658221 Ha 1468.23330494 eV
+ | Free-atom electrostatic energy: -263.16647022 Ha -7161.12400869 eV
+ | Hartree energy correction : -0.49584384 Ha -13.49259752 eV
+ | Entropy correction : -0.00000000 Ha -0.00000000 eV
+ | ---------------------------
+ | Total energy : -580.73822898 Ha -15802.69124258 eV
+ | Total energy, T -> 0 : -580.73822898 Ha -15802.69124258 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy : -580.73822898 Ha -15802.69124258 eV
+
+ Derived energy quantities:
+ | Kinetic energy : 582.18017956 Ha 15841.92871440 eV
+ | Electrostatic energy : -1121.13754274 Ha -30507.70475277 eV
+ | Energy correction for multipole
+ | error in Hartree potential : -0.00660377 Ha -0.17969781 eV
+ | Sum of eigenvalues per atom : -4479.69636855 eV
+ | Total energy (T->0) per atom : -7901.34562129 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy per atom : -7901.34562129 eV
+
+ Self-consistency convergence accuracy:
+ | Change of charge density : 0.2934E-02
+ | Change of sum of eigenvalues : -0.5546E-01 eV
+ | Change of total energy : 0.1591E-04 eV
+
+ End self-consistency iteration # 5 : max(cpu_time) wall_clock(cpu1)
+ | Time for this iteration : 2.216 s 2.215 s
+ | Charge density update : 1.000 s 0.999 s
+ | Density mixing & preconditioning : 0.064 s 0.064 s
+ | Hartree multipole update : 0.008 s 0.004 s
+ | Hartree multipole summation : 0.368 s 0.366 s
+ | Integration : 0.600 s 0.598 s
+ | Solution of K.-S. eqns. : 0.184 s 0.182 s
+ | Total energy evaluation : 0.004 s 0.001 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+ Begin self-consistency iteration # 6
+
+ Date : 20170508, Time : 200340.160
+------------------------------------------------------------
+ Evaluating new KS density using the density matrix
+ Evaluating density matrix
+ Time summed over all CPUs for getting density from density matrix: real work 29.006 s, elapsed 30.518 s
+ Integration grid: deviation in total charge (<rho> - N_e) = -7.105427E-15
+ Pulay mixing of updated and previous charge densities.
+
+ Evaluating partitioned Hartree potential by multipole expansion.
+ | Analytical far-field extrapolation by fixed multipoles:
+ | Hartree multipole sum: apparent total charge = 0.169513E-02
+ Summing up the Hartree potential.
+ Time summed over all CPUs for potential: real work 10.262 s, elapsed 11.273 s
+ | RMS charge density error from multipole expansion : 0.585100E-02
+ | Average real-space part of the electrostatic potential : 0.32084009 eV
+
+ Integrating Hamiltonian matrix: batch-based integration.
+ Time summed over all CPUs for integration: real work 18.079 s, elapsed 18.948 s
+
+ Solving generalized eigenproblem
+ Determining occupation numbers for Kohn-Sham eigenstates.
+ | Chemical potential (Fermi level) in eV : -.55392370E+01
+ | Error in electron count due to remaining E_F inaccuracy: 0.25863756E-11
+ | Maximum occupation number of highest empty state: 0.00E+00
+
+ What follows are estimated values for band gap, HOMO, LUMO, etc.
+ | They are estimated on a discrete k-point grid and not necessarily exact.
+ | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+ Highest occupied state (VBM) at -6.04887968 eV (relative to internal zero)
+ | Occupation number: 2.00000000
+ | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice)
+
+ Lowest unoccupied state (CBM) at -5.45458377 eV (relative to internal zero)
+ | Occupation number: 0.00000000
+ | K-point: 281 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+
+ ESTIMATED overall HOMO-LUMO gap: 0.59429590 eV between HOMO at k-point 1 and LUMO at k-point 281
+ | This appears to be an indirect band gap.
+ | Smallest direct gap : 2.56107537 eV for k_point 1 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+ The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+ this system is most likely an insulator or a semiconductor.
+
+ Total energy components:
+ | Sum of eigenvalues : -329.26113073 Ha -8959.65122926 eV
+ | XC energy correction : -41.78003564 Ha -1136.89261416 eV
+ | XC potential correction : 53.95552099 Ha 1468.20442745 eV
+ | Free-atom electrostatic energy: -263.16647022 Ha -7161.12400869 eV
+ | Hartree energy correction : -0.48611095 Ha -13.22775197 eV
+ | Entropy correction : -0.00000000 Ha -0.00000000 eV
+ | ---------------------------
+ | Total energy : -580.73822655 Ha -15802.69117663 eV
+ | Total energy, T -> 0 : -580.73822655 Ha -15802.69117663 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy : -580.73822655 Ha -15802.69117663 eV
+
+ Derived energy quantities:
+ | Kinetic energy : 582.17878747 Ha 15841.89083360 eV
+ | Electrostatic energy : -1121.13697839 Ha -30507.68939607 eV
+ | Energy correction for multipole
+ | error in Hartree potential : -0.00655402 Ha -0.17834386 eV
+ | Sum of eigenvalues per atom : -4479.82561463 eV
+ | Total energy (T->0) per atom : -7901.34558831 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy per atom : -7901.34558831 eV
+
+ Self-consistency convergence accuracy:
+ | Change of charge density : 0.7531E-03
+ | Change of sum of eigenvalues : -0.2585E+00 eV
+ | Change of total energy : 0.6595E-04 eV
+
+ End self-consistency iteration # 6 : max(cpu_time) wall_clock(cpu1)
+ | Time for this iteration : 2.216 s 2.212 s
+ | Charge density update : 1.000 s 0.997 s
+ | Density mixing & preconditioning : 0.064 s 0.064 s
+ | Hartree multipole update : 0.008 s 0.004 s
+ | Hartree multipole summation : 0.368 s 0.366 s
+ | Integration : 0.600 s 0.599 s
+ | Solution of K.-S. eqns. : 0.180 s 0.180 s
+ | Total energy evaluation : 0.004 s 0.001 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+ Begin self-consistency iteration # 7
+
+ Date : 20170508, Time : 200342.374
+------------------------------------------------------------
+ Evaluating new KS density using the density matrix
+ Evaluating density matrix
+ Time summed over all CPUs for getting density from density matrix: real work 29.001 s, elapsed 30.495 s
+ Integration grid: deviation in total charge (<rho> - N_e) = 0.000000E+00
+ Pulay mixing of updated and previous charge densities.
+
+ Evaluating partitioned Hartree potential by multipole expansion.
+ | Analytical far-field extrapolation by fixed multipoles:
+ | Hartree multipole sum: apparent total charge = 0.248732E-02
+ Summing up the Hartree potential.
+ Time summed over all CPUs for potential: real work 10.260 s, elapsed 11.280 s
+ | RMS charge density error from multipole expansion : 0.586803E-02
+ | Average real-space part of the electrostatic potential : 0.32121299 eV
+
+ Integrating Hamiltonian matrix: batch-based integration.
+ Time summed over all CPUs for integration: real work 18.081 s, elapsed 18.916 s
+
+ Solving generalized eigenproblem
+ Determining occupation numbers for Kohn-Sham eigenstates.
+ | Chemical potential (Fermi level) in eV : -.55370842E+01
+ | Error in electron count due to remaining E_F inaccuracy: 0.25863756E-11
+ | Maximum occupation number of highest empty state: 0.00E+00
+
+ What follows are estimated values for band gap, HOMO, LUMO, etc.
+ | They are estimated on a discrete k-point grid and not necessarily exact.
+ | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+ Highest occupied state (VBM) at -6.04658439 eV (relative to internal zero)
+ | Occupation number: 2.00000000
+ | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice)
+
+ Lowest unoccupied state (CBM) at -5.45311620 eV (relative to internal zero)
+ | Occupation number: 0.00000000
+ | K-point: 281 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+
+ ESTIMATED overall HOMO-LUMO gap: 0.59346819 eV between HOMO at k-point 1 and LUMO at k-point 281
+ | This appears to be an indirect band gap.
+ | Smallest direct gap : 2.56038401 eV for k_point 1 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+ The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+ this system is most likely an insulator or a semiconductor.
+
+ Total energy components:
+ | Sum of eigenvalues : -329.25899551 Ha -8959.59312679 eV
+ | XC energy correction : -41.77992574 Ha -1136.88962362 eV
+ | XC potential correction : 53.95536913 Ha 1468.20029515 eV
+ | Free-atom electrostatic energy: -263.16647022 Ha -7161.12400869 eV
+ | Hartree energy correction : -0.48820455 Ha -13.28472168 eV
+ | Entropy correction : -0.00000000 Ha -0.00000000 eV
+ | ---------------------------
+ | Total energy : -580.73822689 Ha -15802.69118563 eV
+ | Total energy, T -> 0 : -580.73822689 Ha -15802.69118563 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy : -580.73822689 Ha -15802.69118563 eV
+
+ Derived energy quantities:
+ | Kinetic energy : 582.17781023 Ha 15841.86424157 eV
+ | Electrostatic energy : -1121.13611138 Ha -30507.66580358 eV
+ | Energy correction for multipole
+ | error in Hartree potential : -0.00656333 Ha -0.17859727 eV
+ | Sum of eigenvalues per atom : -4479.79656339 eV
+ | Total energy (T->0) per atom : -7901.34559282 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy per atom : -7901.34559282 eV
+
+ Self-consistency convergence accuracy:
+ | Change of charge density : 0.3407E-03
+ | Change of sum of eigenvalues : 0.5810E-01 eV
+ | Change of total energy : -0.9001E-05 eV
+
+ End self-consistency iteration # 7 : max(cpu_time) wall_clock(cpu1)
+ | Time for this iteration : 2.208 s 2.209 s
+ | Charge density update : 1.000 s 0.997 s
+ | Density mixing & preconditioning : 0.064 s 0.062 s
+ | Hartree multipole update : 0.008 s 0.004 s
+ | Hartree multipole summation : 0.368 s 0.366 s
+ | Integration : 0.600 s 0.598 s
+ | Solution of K.-S. eqns. : 0.180 s 0.180 s
+ | Total energy evaluation : 0.004 s 0.001 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+ Begin self-consistency iteration # 8
+
+ Date : 20170508, Time : 200344.584
+------------------------------------------------------------
+ Evaluating new KS density using the density matrix
+ Evaluating density matrix
+ Time summed over all CPUs for getting density from density matrix: real work 29.009 s, elapsed 30.539 s
+ Integration grid: deviation in total charge (<rho> - N_e) = -7.105427E-15
+ Pulay mixing of updated and previous charge densities.
+
+ Evaluating partitioned Hartree potential by multipole expansion.
+ | Analytical far-field extrapolation by fixed multipoles:
+ | Hartree multipole sum: apparent total charge = 0.243313E-02
+ Summing up the Hartree potential.
+ Time summed over all CPUs for potential: real work 10.266 s, elapsed 11.292 s
+ | RMS charge density error from multipole expansion : 0.586746E-02
+ | Average real-space part of the electrostatic potential : 0.32113175 eV
+
+ Integrating Hamiltonian matrix: batch-based integration.
+ Time summed over all CPUs for integration: real work 18.117 s, elapsed 19.123 s
+
+ Solving generalized eigenproblem
+ Determining occupation numbers for Kohn-Sham eigenstates.
+ | Chemical potential (Fermi level) in eV : -.55373052E+01
+ | Error in electron count due to remaining E_F inaccuracy: 0.25863756E-11
+ | Maximum occupation number of highest empty state: 0.00E+00
+
+ What follows are estimated values for band gap, HOMO, LUMO, etc.
+ | They are estimated on a discrete k-point grid and not necessarily exact.
+ | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+ Highest occupied state (VBM) at -6.04682066 eV (relative to internal zero)
+ | Occupation number: 2.00000000
+ | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice)
+
+ Lowest unoccupied state (CBM) at -5.45323459 eV (relative to internal zero)
+ | Occupation number: 0.00000000
+ | K-point: 281 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+
+ ESTIMATED overall HOMO-LUMO gap: 0.59358608 eV between HOMO at k-point 1 and LUMO at k-point 281
+ | This appears to be an indirect band gap.
+ | Smallest direct gap : 2.56045238 eV for k_point 1 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+ The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+ this system is most likely an insulator or a semiconductor.
+
+ Total energy components:
+ | Sum of eigenvalues : -329.25944588 Ha -8959.60538201 eV
+ | XC energy correction : -41.77991675 Ha -1136.88937900 eV
+ | XC potential correction : 53.95535747 Ha 1468.19997785 eV
+ | Free-atom electrostatic energy: -263.16647022 Ha -7161.12400869 eV
+ | Hartree energy correction : -0.48775150 Ha -13.27239349 eV
+ | Entropy correction : -0.00000000 Ha -0.00000000 eV
+ | ---------------------------
+ | Total energy : -580.73822687 Ha -15802.69118534 eV
+ | Total energy, T -> 0 : -580.73822687 Ha -15802.69118534 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy : -580.73822687 Ha -15802.69118534 eV
+
+ Derived energy quantities:
+ | Kinetic energy : 582.17771692 Ha 15841.86170234 eV
+ | Electrostatic energy : -1121.13602704 Ha -30507.66350867 eV
+ | Energy correction for multipole
+ | error in Hartree potential : -0.00656305 Ha -0.17858976 eV
+ | Sum of eigenvalues per atom : -4479.80269101 eV
+ | Total energy (T->0) per atom : -7901.34559267 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy per atom : -7901.34559267 eV
+
+ Self-consistency convergence accuracy:
+ | Change of charge density : 0.2654E-04
+ | Change of sum of eigenvalues : -0.1226E-01 eV
+ | Change of total energy : 0.2898E-06 eV
+
+ End self-consistency iteration # 8 : max(cpu_time) wall_clock(cpu1)
+ | Time for this iteration : 2.216 s 2.217 s
+ | Charge density update : 1.004 s 0.998 s
+ | Density mixing & preconditioning : 0.064 s 0.062 s
+ | Hartree multipole update : 0.008 s 0.004 s
+ | Hartree multipole summation : 0.368 s 0.366 s
+ | Integration : 0.604 s 0.605 s
+ | Solution of K.-S. eqns. : 0.180 s 0.180 s
+ | Total energy evaluation : 0.004 s 0.001 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+ Begin self-consistency iteration # 9
+
+ Date : 20170508, Time : 200346.802
+------------------------------------------------------------
+ Evaluating new KS density using the density matrix
+ Evaluating density matrix
+ Time summed over all CPUs for getting density from density matrix: real work 29.009 s, elapsed 30.539 s
+ Integration grid: deviation in total charge (<rho> - N_e) = 0.000000E+00
+ Pulay mixing of updated and previous charge densities.
+
+ Evaluating partitioned Hartree potential by multipole expansion.
+ | Analytical far-field extrapolation by fixed multipoles:
+ | Hartree multipole sum: apparent total charge = 0.247417E-02
+ Summing up the Hartree potential.
+ Time summed over all CPUs for potential: real work 10.273 s, elapsed 11.298 s
+ | RMS charge density error from multipole expansion : 0.586738E-02
+ | Average real-space part of the electrostatic potential : 0.32114111 eV
+
+ Integrating Hamiltonian matrix: batch-based integration.
+ Time summed over all CPUs for integration: real work 18.084 s, elapsed 18.895 s
+
+ Solving generalized eigenproblem
+ Determining occupation numbers for Kohn-Sham eigenstates.
+ | Chemical potential (Fermi level) in eV : -.55372268E+01
+ | Error in electron count due to remaining E_F inaccuracy: 0.25863756E-11
+ | Maximum occupation number of highest empty state: 0.00E+00
+
+ What follows are estimated values for band gap, HOMO, LUMO, etc.
+ | They are estimated on a discrete k-point grid and not necessarily exact.
+ | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+ Highest occupied state (VBM) at -6.04673762 eV (relative to internal zero)
+ | Occupation number: 2.00000000
+ | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice)
+
+ Lowest unoccupied state (CBM) at -5.45318564 eV (relative to internal zero)
+ | Occupation number: 0.00000000
+ | K-point: 281 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+
+ ESTIMATED overall HOMO-LUMO gap: 0.59355198 eV between HOMO at k-point 1 and LUMO at k-point 281
+ | This appears to be an indirect band gap.
+ | Smallest direct gap : 2.56043117 eV for k_point 1 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+ The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+ this system is most likely an insulator or a semiconductor.
+
+ Total energy components:
+ | Sum of eigenvalues : -329.25927515 Ha -8959.60073636 eV
+ | XC energy correction : -41.77991036 Ha -1136.88920515 eV
+ | XC potential correction : 53.95534835 Ha 1468.19972983 eV
+ | Free-atom electrostatic energy: -263.16647022 Ha -7161.12400869 eV
+ | Hartree energy correction : -0.48791953 Ha -13.27696583 eV
+ | Entropy correction : -0.00000000 Ha -0.00000000 eV
+ | ---------------------------
+ | Total energy : -580.73822691 Ha -15802.69118621 eV
+ | Total energy, T -> 0 : -580.73822691 Ha -15802.69118621 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy : -580.73822691 Ha -15802.69118621 eV
+
+ Derived energy quantities:
+ | Kinetic energy : 582.17774730 Ha 15841.86252906 eV
+ | Electrostatic energy : -1121.13606385 Ha -30507.66451012 eV
+ | Energy correction for multipole
+ | error in Hartree potential : -0.00656332 Ha -0.17859703 eV
+ | Sum of eigenvalues per atom : -4479.80036818 eV
+ | Total energy (T->0) per atom : -7901.34559310 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy per atom : -7901.34559310 eV
+
+ Self-consistency convergence accuracy:
+ | Change of charge density : 0.1476E-04
+ | Change of sum of eigenvalues : 0.4646E-02 eV
+ | Change of total energy : -0.8679E-06 eV
+
+ End self-consistency iteration # 9 : max(cpu_time) wall_clock(cpu1)
+ | Time for this iteration : 2.212 s 2.211 s
+ | Charge density update : 1.000 s 0.998 s
+ | Density mixing & preconditioning : 0.064 s 0.062 s
+ | Hartree multipole update : 0.008 s 0.005 s
+ | Hartree multipole summation : 0.368 s 0.366 s
+ | Integration : 0.600 s 0.598 s
+ | Solution of K.-S. eqns. : 0.184 s 0.180 s
+ | Total energy evaluation : 0.004 s 0.001 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+ Begin self-consistency iteration # 10
+
+ Date : 20170508, Time : 200349.014
+------------------------------------------------------------
+ Evaluating new KS density using the density matrix
+ Evaluating density matrix
+ Time summed over all CPUs for getting density from density matrix: real work 29.018 s, elapsed 30.543 s
+ Integration grid: deviation in total charge (<rho> - N_e) = 0.000000E+00
+ Pulay mixing of updated and previous charge densities.
+
+ Evaluating partitioned Hartree potential by multipole expansion.
+ | Analytical far-field extrapolation by fixed multipoles:
+ | Hartree multipole sum: apparent total charge = 0.247047E-02
+ Summing up the Hartree potential.
+ Time summed over all CPUs for potential: real work 10.265 s, elapsed 11.279 s
+ | RMS charge density error from multipole expansion : 0.586740E-02
+ | Average real-space part of the electrostatic potential : 0.32114035 eV
+
+ Integrating Hamiltonian matrix: batch-based integration.
+ Time summed over all CPUs for integration: real work 18.076 s, elapsed 18.895 s
+
+ Solving generalized eigenproblem
+ Determining occupation numbers for Kohn-Sham eigenstates.
+ | Chemical potential (Fermi level) in eV : -.55372372E+01
+ | Error in electron count due to remaining E_F inaccuracy: 0.25863756E-11
+ | Maximum occupation number of highest empty state: 0.00E+00
+
+ What follows are estimated values for band gap, HOMO, LUMO, etc.
+ | They are estimated on a discrete k-point grid and not necessarily exact.
+ | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+ Highest occupied state (VBM) at -6.04674864 eV (relative to internal zero)
+ | Occupation number: 2.00000000
+ | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice)
+
+ Lowest unoccupied state (CBM) at -5.45319076 eV (relative to internal zero)
+ | Occupation number: 0.00000000
+ | K-point: 281 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+
+ ESTIMATED overall HOMO-LUMO gap: 0.59355788 eV between HOMO at k-point 1 and LUMO at k-point 281
+ | This appears to be an indirect band gap.
+ | Smallest direct gap : 2.56043332 eV for k_point 1 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+ The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+ this system is most likely an insulator or a semiconductor.
+
+ Total energy components:
+ | Sum of eigenvalues : -329.25929963 Ha -8959.60140232 eV
+ | XC energy correction : -41.77991028 Ha -1136.88920291 eV
+ | XC potential correction : 53.95534829 Ha 1468.19972815 eV
+ | Free-atom electrostatic energy: -263.16647022 Ha -7161.12400869 eV
+ | Hartree energy correction : -0.48789507 Ha -13.27630044 eV
+ | Entropy correction : -0.00000000 Ha -0.00000000 eV
+ | ---------------------------
+ | Total energy : -580.73822691 Ha -15802.69118620 eV
+ | Total energy, T -> 0 : -580.73822691 Ha -15802.69118620 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy : -580.73822691 Ha -15802.69118620 eV
+
+ Derived energy quantities:
+ | Kinetic energy : 582.17773856 Ha 15841.86229127 eV
+ | Electrostatic energy : -1121.13605519 Ha -30507.66427456 eV
+ | Energy correction for multipole
+ | error in Hartree potential : -0.00656332 Ha -0.17859690 eV
+ | Sum of eigenvalues per atom : -4479.80070116 eV
+ | Total energy (T->0) per atom : -7901.34559310 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy per atom : -7901.34559310 eV
+
+ Self-consistency convergence accuracy:
+ | Change of charge density : 0.1760E-05
+ | Change of sum of eigenvalues : -0.6660E-03 eV
+ | Change of total energy : 0.4022E-08 eV
+
+ Preliminary charge convergence reached. Turning off preconditioner.
+
+ Electronic self-consistency reached - switching on the force computation.
+
+ End self-consistency iteration # 10 : max(cpu_time) wall_clock(cpu1)
+ | Time for this iteration : 2.212 s 2.214 s
+ | Charge density & force component update : 1.000 s 0.998 s
+ | Density mixing : 0.064 s 0.062 s
+ | Hartree multipole update : 0.008 s 0.005 s
+ | Hartree multipole summation : 0.368 s 0.365 s
+ | Integration : 0.600 s 0.598 s
+ | Solution of K.-S. eqns. : 0.184 s 0.182 s
+ | Total energy evaluation : 0.004 s 0.001 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+ Begin self-consistency iteration # 11
+
+ Date : 20170508, Time : 200351.228
+------------------------------------------------------------
+ Evaluating new KS density using the density matrix
+ Evaluating density matrix
+ Time summed over all CPUs for getting density from density matrix: real work 29.001 s, elapsed 30.515 s
+ Integration grid: deviation in total charge (<rho> - N_e) = -7.105427E-15
+ Pulay mixing of updated and previous charge densities.
+
+ Evaluating partitioned Hartree potential by multipole expansion.
+ | Analytical far-field extrapolation by fixed multipoles:
+ | Hartree multipole sum: apparent total charge = 0.247105E-02
+ Summing up the Hartree potential.
+ Time summed over all CPUs for potential: real work 46.053 s, elapsed 50.996 s
+ | RMS charge density error from multipole expansion : 0.586744E-02
+ | Average real-space part of the electrostatic potential : 0.32114614 eV
+
+ Integrating Hamiltonian matrix: batch-based integration.
+ Time summed over all CPUs for integration: real work 18.076 s, elapsed 18.897 s
+
+ Solving generalized eigenproblem
+ Determining occupation numbers for Kohn-Sham eigenstates.
+ | Chemical potential (Fermi level) in eV : -.55372313E+01
+ | Error in electron count due to remaining E_F inaccuracy: 0.25863756E-11
+ | Maximum occupation number of highest empty state: 0.00E+00
+
+ What follows are estimated values for band gap, HOMO, LUMO, etc.
+ | They are estimated on a discrete k-point grid and not necessarily exact.
+ | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+ Highest occupied state (VBM) at -6.04674219 eV (relative to internal zero)
+ | Occupation number: 2.00000000
+ | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice)
+
+ Lowest unoccupied state (CBM) at -5.45318741 eV (relative to internal zero)
+ | Occupation number: 0.00000000
+ | K-point: 281 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+
+ ESTIMATED overall HOMO-LUMO gap: 0.59355478 eV between HOMO at k-point 1 and LUMO at k-point 281
+ | This appears to be an indirect band gap.
+ | Smallest direct gap : 2.56043047 eV for k_point 1 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+ The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+ this system is most likely an insulator or a semiconductor.
+
+ Total energy components:
+ | Sum of eigenvalues : -329.25928493 Ha -8959.60100249 eV
+ | XC energy correction : -41.77991110 Ha -1136.88922531 eV
+ | XC potential correction : 53.95534939 Ha 1468.19975821 eV
+ | Free-atom electrostatic energy: -263.16647022 Ha -7161.12400869 eV
+ | Hartree energy correction : -0.48791005 Ha -13.27670795 eV
+ | Entropy correction : -0.00000000 Ha -0.00000000 eV
+ | ---------------------------
+ | Total energy : -580.73822691 Ha -15802.69118623 eV
+ | Total energy, T -> 0 : -580.73822691 Ha -15802.69118623 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy : -580.73822691 Ha -15802.69118623 eV
+
+ Derived energy quantities:
+ | Kinetic energy : 582.17774418 Ha 15841.86244414 eV
+ | Electrostatic energy : -1121.13605998 Ha -30507.66440505 eV
+ | Energy correction for multipole
+ | error in Hartree potential : -0.00656332 Ha -0.17859695 eV
+ | Sum of eigenvalues per atom : -4479.80050124 eV
+ | Total energy (T->0) per atom : -7901.34559311 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy per atom : -7901.34559311 eV
+
+ atomic forces [eV/Ang]:
+ -----------------------
+ atom # 1
+ Hellmann-Feynman : -0.686109E-11 -0.104844E-11 0.152594E-10
+ Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00
+ Multipole : -0.658051E-12 -0.100556E-11 -0.604217E-12
+ Pulay + GGA : 0.000000E+00 0.000000E+00 0.000000E+00
+ Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00
+ ----------------------------------------------------------------
+ Total forces( 1) : -0.751914E-11 -0.205400E-11 0.146552E-10
+ atom # 2
+ Hellmann-Feynman : 0.761733E-08 0.434183E-08 0.228068E-08
+ Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00
+ Multipole : 0.268741E-12 0.161313E-12 -0.811101E-12
+ Pulay + GGA : 0.000000E+00 0.000000E+00 0.000000E+00
+ Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00
+ ----------------------------------------------------------------
+ Total forces( 2) : 0.761760E-08 0.434199E-08 0.227986E-08
+
+
+ Self-consistency convergence accuracy:
+ | Change of charge density : 0.7180E-06
+ | Change of sum of eigenvalues : 0.3998E-03 eV
+ | Change of total energy : -0.2235E-07 eV
+ | Change of forces : 0.6406E-08 eV/A
+
+ Writing Kohn-Sham eigenvalues.
+ K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice)
+
+ State Occupation Eigenvalue [Ha] Eigenvalue [eV]
+ 1 2.00000 -65.783937 -1790.07201
+ 2 2.00000 -65.783937 -1790.07201
+ 3 2.00000 -5.140759 -139.88718
+ 4 2.00000 -5.140478 -139.87952
+ 5 2.00000 -3.524696 -95.91187
+ 6 2.00000 -3.524696 -95.91187
+ 7 2.00000 -3.524696 -95.91187
+ 8 2.00000 -3.524081 -95.89512
+ 9 2.00000 -3.524081 -95.89512
+ 10 2.00000 -3.524081 -95.89512
+ 11 2.00000 -0.661962 -18.01290
+ 12 2.00000 -0.222214 -6.04674
+ 13 2.00000 -0.222214 -6.04674
+ 14 2.00000 -0.222214 -6.04674
+ 15 0.00000 -0.128120 -3.48631
+ 16 0.00000 -0.128120 -3.48631
+ 17 0.00000 -0.128120 -3.48631
+ 18 0.00000 -0.098405 -2.67774
+ 19 0.00000 0.067722 1.84281
+ 20 0.00000 0.067722 1.84281
+ 21 0.00000 0.090819 2.47130
+ 22 0.00000 0.221336 6.02286
+
+ What follows are estimated values for band gap, HOMO, LUMO, etc.
+ | They are estimated on a discrete k-point grid and not necessarily exact.
+ | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.
+
+ Highest occupied state (VBM) at -6.04674219 eV (relative to internal zero)
+ | Occupation number: 2.00000000
+ | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice)
+
+ Lowest unoccupied state (CBM) at -5.45318741 eV (relative to internal zero)
+ | Occupation number: 0.00000000
+ | K-point: 281 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+
+ ESTIMATED overall HOMO-LUMO gap: 0.59355478 eV between HOMO at k-point 1 and LUMO at k-point 281
+ | This appears to be an indirect band gap.
+ | Smallest direct gap : 2.56043047 eV for k_point 1 at 0.400000 0.000000 0.400000 (in units of recip. lattice)
+ The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+ this system is most likely an insulator or a semiconductor.
+
+ Self-consistency cycle converged.
+
+ End self-consistency iteration # 11 : max(cpu_time) wall_clock(cpu1)
+ | Time for this iteration : 3.396 s 3.400 s
+ | Charge density & force component update : 1.000 s 0.997 s
+ | Density mixing : 0.004 s 0.001 s
+ | Hartree multipole update : 0.008 s 0.005 s
+ | Hartree multipole summation : 1.612 s 1.611 s
+ | Integration : 0.600 s 0.597 s
+ | Solution of K.-S. eqns. : 0.180 s 0.181 s
+ | Total energy evaluation : 0.004 s 0.005 s
+------------------------------------------------------------
+ Obtaining max. number of non-zero basis functions in each batch .
+ Evaluating KS electron density on previously omitted grid points, using the density matrix.
+ Evaluating density matrix
+ Performing Hirshfeld analysis of fragment charges and moments.
+ ----------------------------------------------------------------------
+ | Atom 1: Si
+ | Hirshfeld charge : 0.00060127
+ | Free atom volume : 102.74726785
+ | Hirshfeld volume : 96.55901451
+ | Hirshfeld dipole vector : 0.00000000 0.00000000 0.00000000
+ | Hirshfeld dipole moment : 0.00000000
+ | Hirshfeld second moments: 0.10666643 -0.00000000 -0.00000000
+ | -0.00000000 0.10666643 -0.00000000
+ | -0.00000000 -0.00000000 0.10666643
+ ----------------------------------------------------------------------
+ | Atom 2: Si
+ | Hirshfeld charge : 0.00060127
+ | Free atom volume : 102.74726785
+ | Hirshfeld volume : 96.55901451
+ | Hirshfeld dipole vector : -0.00000000 -0.00000000 0.00000000
+ | Hirshfeld dipole moment : 0.00000000
+ | Hirshfeld second moments: 0.10666643 0.00000000 0.00000000
+ | 0.00000000 0.10666643 0.00000000
+ | 0.00000000 0.00000000 0.10666643
+ ----------------------------------------------------------------------
+
+ | Many-Body Dispersion (MBD@rsSCS) energy
+ | Total dynamic anisotropic polarizability, \alpha_{ij}(iu), (a.u.)
+ | -------------------------------------------------------------------
+ | u xx yy zz yz xz xy
+ | 0.000000 49.970 49.970 49.970 0.000 0.000 0.000
+ | 0.003624 49.966 49.966 49.966 0.000 0.000 0.000
+ | 0.019427 49.852 49.852 49.852 0.000 0.000 0.000
+ | 0.049278 49.217 49.217 49.217 0.000 0.000 0.000
+ | 0.095887 47.229 47.229 47.229 0.000 0.000 0.000
+ | 0.163858 42.679 42.679 42.679 0.000 0.000 0.000
+ | 0.260739 34.614 34.614 34.614 0.000 0.000 0.000
+ | 0.399006 23.815 23.815 23.815 0.000 0.000 0.000
+ | 0.600000 13.626 13.626 13.626 0.000 0.000 0.000
+ | 0.902242 6.801 6.801 6.801 0.000 0.000 0.000
+ | 1.380693 3.077 3.077 3.077 0.000 0.000 0.000
+ | 2.197021 1.248 1.248 1.248 0.000 0.000 0.000
+ | 3.754417 0.433 0.433 0.433 0.000 0.000 0.000
+ | 7.305481 0.115 0.115 0.115 0.000 0.000 0.000
+ | 18.530638 0.018 0.018 0.018 0.000 0.000 0.000
+ | 99.337689 0.001 0.001 0.001 0.000 0.000 0.000
+ | --------------------------------------------------------------
+ | Partitioned atomic C6 coefficients and polarizabilities (a.u.)
+ | --------------------------------------------------------------
+ | ATOM 1 Si 177.843255 24.985056
+ | ATOM 2 Si 177.843255 24.985056
+ | --------------------------------------------------------------
+ | Computing MBD@rsSCS energy...
+ | --------------------------------------------------------------
+
+ Total energy components:
+ | Sum of eigenvalues : -329.25928493 Ha -8959.60100249 eV
+ | XC energy correction : -41.77991110 Ha -1136.88922531 eV
+ | XC potential correction : 53.95534939 Ha 1468.19975821 eV
+ | Free-atom electrostatic energy: -263.16647022 Ha -7161.12400869 eV
+ | Hartree energy correction : -0.48791005 Ha -13.27670795 eV
+ | Entropy correction : -0.00000000 Ha -0.00000000 eV
+ | ---------------------------
+ | Total energy : -580.75774305 Ha -15803.22224745 eV
+ | Total energy, T -> 0 : -580.75774305 Ha -15803.22224745 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy : -580.75774305 Ha -15803.22224745 eV
+
+ Derived energy quantities:
+ | Kinetic energy : 582.17774418 Ha 15841.86244414 eV
+ | Electrostatic energy : -1121.13605998 Ha -30507.66440505 eV
+ | Energy correction for multipole
+ | error in Hartree potential : -0.00656332 Ha -0.17859695 eV
+ | Sum of eigenvalues per atom : -4479.80050124 eV
+ | Total energy (T->0) per atom : -7901.61112373 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy per atom : -7901.61112373 eV
+
+ atomic forces [eV/Ang]:
+ -----------------------
+ atom # 1
+ Hellmann-Feynman : -0.686109E-11 -0.104844E-11 0.152594E-10
+ Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00
+ Multipole : -0.658051E-12 -0.100556E-11 -0.604217E-12
+ Pulay + GGA : 0.000000E+00 0.000000E+00 0.000000E+00
+ Van der Waals : -0.215091E-05 -0.215091E-05 -0.215091E-05
+ ----------------------------------------------------------------
+ Total forces( 1) : -0.215091E-05 -0.215091E-05 -0.215089E-05
+ atom # 2
+ Hellmann-Feynman : 0.761733E-08 0.434183E-08 0.228068E-08
+ Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00
+ Multipole : 0.268741E-12 0.161313E-12 -0.811101E-12
+ Pulay + GGA : 0.000000E+00 0.000000E+00 0.000000E+00
+ Van der Waals : 0.215091E-05 0.215091E-05 0.215091E-05
+ ----------------------------------------------------------------
+ Total forces( 2) : 0.215852E-05 0.215525E-05 0.215319E-05
+
+ Timings for VdW correction (Tkatchenko-Scheffler 2009 or later):
+ | CPU time: 1.288 s, Wall clock time: 1.312 s.
+ Removing unitary transformations (pure translations, rotations) from forces on atoms.
+ Atomic forces before filtering:
+ | Net force on center of mass : 0.761008E-08 0.433994E-08 0.229452E-08 eV/A
+ Atomic forces after filtering:
+ | Net force on center of mass : 0.000000E+00 0.000000E+00 0.340283E-21 eV/A
+
+ Energy and forces in a compact form:
+ | Total energy uncorrected : -0.158032222474505E+05 eV
+ | Total energy corrected : -0.158032222474505E+05 eV <-- do not rely on this value for anything but (periodic) metals
+ | Electronic free energy : -0.158032222474505E+05 eV
+ Total atomic forces (unitary forces cleaned) [eV/Ang]:
+ | 1 -0.215471770980899E-05 -0.215307717598031E-05 -0.215203775716765E-05
+ | 2 0.215471770980899E-05 0.215307717598031E-05 0.215203775716765E-05
+
+ ------------------------------------
+ Start decomposition of the XC Energy
+ ------------------------------------
+ Hartree-Fock part : 0.000000000 Ha 0.000000000 eV
+ ------------------------------------
+ X Energy : -40.685615538 Ha -1107.111928017 eV
+ C Energy GGA : -1.094295562 Ha -29.777297292 eV
+ Total XC Energy : -41.779911100 Ha -1136.889225309 eV
+ LDA X and C from self-consistent density
+ X Energy LDA : -37.632167773 Ha -1024.023386832 eV
+ C Energy LDA : -2.146483881 Ha -58.408798202 eV
+ ------------------------------------
+ End decomposition of the XC Energy
+ ------------------------------------
+
+ Performing Mulliken charge analysis on all atoms.
+ Full analysis (per state, per k-point, etc.) will NOT be written to separate file 'Mulliken.out'.
+ This file can be requested by stating 'output mulliken' explicitly.
+ Summary of the per-atom charge analysis:
+ |
+ | atom electrons charge l=0 l=1 l=2 l=3 l=4
+ | 1 14.000000 -0.000000 5.399638 8.330402 0.230614 0.034059 0.005287
+ | 2 14.000000 0.000000 5.399638 8.330402 0.230614 0.034059 0.005287
+ |
+ | Total 28.000000 -0.000000
+
+ Calculating angular momentum projected density of states ...
+ | Chemical potential is -5.537231 eV.
+ | writing projected DOS (shifted by the chemical potential) for species Si to file Si_l_proj_dos.dat.
+ | writing projected DOS (raw data) for species Si to file Si_l_proj_dos_raw.dat.
+
+ Calculating atom-projected density of states ...
+ | Chemical potential is -5.537231 eV.
+ | writing projected DOS (shifted by the chemical potential) for species Si to file atom_projected_dos_Si0001.dat.
+ | writing projected DOS (raw data) for species Si to file atom_proj_dos_Si0001_raw.dat.
+ | writing projected DOS (shifted by the chemical potential) for species Si to file atom_projected_dos_Si0002.dat.
+ | writing projected DOS (raw data) for species Si to file atom_proj_dos_Si0002_raw.dat.
+ Post-scf processing of Kohn-Sham eigenvalues on a denser k-point grid.
+ | Using dos_kgrid_factors to calculate post-scf total density of states.
+ | Electron chemical potential: -5.537231257171 eV.
+ Integrating Hamiltonian matrix: batch-based integration.
+ Time summed over all CPUs for integration: real work 18.083 s, elapsed 18.933 s
+ n_k_index 1 myid 11
+ n_k_index 1 myid 22
+ n_k_index 1 myid 5
+ n_k_index 1 myid 12
+ n_k_index 1 myid 25
+ n_k_index 1 myid 0
+ n_k_index 1 myid 16
+ n_k_index 1 myid 14
+ n_k_index 1 myid 30
+ n_k_index 1 myid 2
+ n_k_index 1 myid 19
+ n_k_index 1 myid 20
+ n_k_index 1 myid 29
+ n_k_index 1 myid 4
+ n_k_index 1 myid 13
+ n_k_index 1 myid 8
+ n_k_index 1 myid 10
+ n_k_index 1 myid 18
+ n_k_index 1 myid 26
+ n_k_index 1 myid 27
+ n_k_index 1 myid 1
+ n_k_index 1 myid 17
+ n_k_index 1 myid 23
+ n_k_index 1 myid 7
+ n_k_index 1 myid 6
+ Processing batch of k-points: 1 1 1
+ n_k_index 1 myid 21
+ n_k_index 1 myid 9
+ n_k_index 1 myid 15
+ n_k_index 1 myid 3
+ n_k_index 1 myid 24
+ n_k_index 1 myid 31
+ n_k_index 1 myid 28
+ Processing batch of k-points: 1 1 2
+ Processing batch of k-points: 1 1 3
+ Processing batch of k-points: 1 1 4
+ Processing batch of k-points: 1 1 5
+ Processing batch of k-points: 1 1 6
+ Processing batch of k-points: 1 1 7
+ Processing batch of k-points: 1 1 8
+ Processing batch of k-points: 1 2 1
+ Processing batch of k-points: 1 2 2
+ Processing batch of k-points: 1 2 3
+ Processing batch of k-points: 1 2 4
+ Processing batch of k-points: 1 2 5
+ Processing batch of k-points: 1 2 6
+ Processing batch of k-points: 1 2 7
+ Processing batch of k-points: 1 2 8
+ Processing batch of k-points: 1 3 1
+ Processing batch of k-points: 1 3 2
+ Processing batch of k-points: 1 3 3
+ Processing batch of k-points: 1 3 4
+ Processing batch of k-points: 1 3 5
+ Processing batch of k-points: 1 3 6
+ Processing batch of k-points: 1 3 7
+ Processing batch of k-points: 1 3 8
+ Processing batch of k-points: 1 4 1
+ Processing batch of k-points: 1 4 2
+ Processing batch of k-points: 1 4 3
+ Processing batch of k-points: 1 4 4
+ Processing batch of k-points: 1 4 5
+ Processing batch of k-points: 1 4 6
+ Processing batch of k-points: 1 4 7
+ Processing batch of k-points: 1 4 8
+ Processing batch of k-points: 1 5 1
+ Processing batch of k-points: 1 5 2
+ Processing batch of k-points: 1 5 3
+ Processing batch of k-points: 1 5 4
+ Processing batch of k-points: 1 5 5
+ Processing batch of k-points: 1 5 6
+ Processing batch of k-points: 1 5 7
+ Processing batch of k-points: 1 5 8
+ Processing batch of k-points: 1 6 1
+ Processing batch of k-points: 1 6 2
+ Processing batch of k-points: 1 6 3
+ Processing batch of k-points: 1 6 4
+ Processing batch of k-points: 1 6 5
+ Processing batch of k-points: 1 6 6
+ Processing batch of k-points: 1 6 7
+ Processing batch of k-points: 1 6 8
+ Processing batch of k-points: 1 7 1
+ Processing batch of k-points: 1 7 2
+ Processing batch of k-points: 1 7 3
+ Processing batch of k-points: 1 7 4
+ Processing batch of k-points: 1 7 5
+ Processing batch of k-points: 1 7 6
+ Processing batch of k-points: 1 7 7
+ Processing batch of k-points: 1 7 8
+ Processing batch of k-points: 1 8 1
+ Processing batch of k-points: 1 8 2
+ Processing batch of k-points: 1 8 3
+ Processing batch of k-points: 1 8 4
+ Processing batch of k-points: 1 8 5
+ Processing batch of k-points: 1 8 6
+ Processing batch of k-points: 1 8 7
+ Processing batch of k-points: 1 8 8
+ Processing batch of k-points: 2 1 1
+ Processing batch of k-points: 2 1 2
+ Processing batch of k-points: 2 1 3
+ Processing batch of k-points: 2 1 4
+ Processing batch of k-points: 2 1 5
+ Processing batch of k-points: 2 1 6
+ Processing batch of k-points: 2 1 7
+ Processing batch of k-points: 2 1 8
+ Processing batch of k-points: 2 2 1
+ Processing batch of k-points: 2 2 2
+ Processing batch of k-points: 2 2 3
+ Processing batch of k-points: 2 2 4
+ Processing batch of k-points: 2 2 5
+ Processing batch of k-points: 2 2 6
+ Processing batch of k-points: 2 2 7
+ Processing batch of k-points: 2 2 8
+ Processing batch of k-points: 2 3 1
+ Processing batch of k-points: 2 3 2
+ Processing batch of k-points: 2 3 3
+ Processing batch of k-points: 2 3 4
+ Processing batch of k-points: 2 3 5
+ Processing batch of k-points: 2 3 6
+ Processing batch of k-points: 2 3 7
+ Processing batch of k-points: 2 3 8
+ Processing batch of k-points: 2 4 1
+ Processing batch of k-points: 2 4 2
+ Processing batch of k-points: 2 4 3
+ Processing batch of k-points: 2 4 4
+ Processing batch of k-points: 2 4 5
+ Processing batch of k-points: 2 4 6
+ Processing batch of k-points: 2 4 7
+ Processing batch of k-points: 2 4 8
+ Processing batch of k-points: 2 5 1
+ Processing batch of k-points: 2 5 2
+ Processing batch of k-points: 2 5 3
+ Processing batch of k-points: 2 5 4
+ Processing batch of k-points: 2 5 5
+ Processing batch of k-points: 2 5 6
+ Processing batch of k-points: 2 5 7
+ Processing batch of k-points: 2 5 8
+ Processing batch of k-points: 2 6 1
+ Processing batch of k-points: 2 6 2
+ Processing batch of k-points: 2 6 3
+ Processing batch of k-points: 2 6 4
+ Processing batch of k-points: 2 6 5
+ Processing batch of k-points: 2 6 6
+ Processing batch of k-points: 2 6 7
+ Processing batch of k-points: 2 6 8
+ Processing batch of k-points: 2 7 1
+ Processing batch of k-points: 2 7 2
+ Processing batch of k-points: 2 7 3
+ Processing batch of k-points: 2 7 4
+ Processing batch of k-points: 2 7 5
+ Processing batch of k-points: 2 7 6
+ Processing batch of k-points: 2 7 7
+ Processing batch of k-points: 2 7 8
+ Processing batch of k-points: 2 8 1
+ Processing batch of k-points: 2 8 2
+ Processing batch of k-points: 2 8 3
+ Processing batch of k-points: 2 8 4
+ Processing batch of k-points: 2 8 5
+ Processing batch of k-points: 2 8 6
+ Processing batch of k-points: 2 8 7
+ Processing batch of k-points: 2 8 8
+ Processing batch of k-points: 3 1 1
+ Processing batch of k-points: 3 1 2
+ Processing batch of k-points: 3 1 3
+ Processing batch of k-points: 3 1 4
+ Processing batch of k-points: 3 1 5
+ Processing batch of k-points: 3 1 6
+ Processing batch of k-points: 3 1 7
+ Processing batch of k-points: 3 1 8
+ Processing batch of k-points: 3 2 1
+ Processing batch of k-points: 3 2 2
+ Processing batch of k-points: 3 2 3
+ Processing batch of k-points: 3 2 4
+ Processing batch of k-points: 3 2 5
+ Processing batch of k-points: 3 2 6
+ Processing batch of k-points: 3 2 7
+ Processing batch of k-points: 3 2 8
+ Processing batch of k-points: 3 3 1
+ Processing batch of k-points: 3 3 2
+ Processing batch of k-points: 3 3 3
+ Processing batch of k-points: 3 3 4
+ Processing batch of k-points: 3 3 5
+ Processing batch of k-points: 3 3 6
+ Processing batch of k-points: 3 3 7
+ Processing batch of k-points: 3 3 8
+ Processing batch of k-points: 3 4 1
+ Processing batch of k-points: 3 4 2
+ Processing batch of k-points: 3 4 3
+ Processing batch of k-points: 3 4 4
+ Processing batch of k-points: 3 4 5
+ Processing batch of k-points: 3 4 6
+ Processing batch of k-points: 3 4 7
+ Processing batch of k-points: 3 4 8
+ Processing batch of k-points: 3 5 1
+ Processing batch of k-points: 3 5 2
+ Processing batch of k-points: 3 5 3
+ Processing batch of k-points: 3 5 4
+ Processing batch of k-points: 3 5 5
+ Processing batch of k-points: 3 5 6
+ Processing batch of k-points: 3 5 7
+ Processing batch of k-points: 3 5 8
+ Processing batch of k-points: 3 6 1
+ Processing batch of k-points: 3 6 2
+ Processing batch of k-points: 3 6 3
+ Processing batch of k-points: 3 6 4
+ Processing batch of k-points: 3 6 5
+ Processing batch of k-points: 3 6 6
+ Processing batch of k-points: 3 6 7
+ Processing batch of k-points: 3 6 8
+ Processing batch of k-points: 3 7 1
+ Processing batch of k-points: 3 7 2
+ Processing batch of k-points: 3 7 3
+ Processing batch of k-points: 3 7 4
+ Processing batch of k-points: 3 7 5
+ Processing batch of k-points: 3 7 6
+ Processing batch of k-points: 3 7 7
+ Processing batch of k-points: 3 7 8
+ Processing batch of k-points: 3 8 1
+ Processing batch of k-points: 3 8 2
+ Processing batch of k-points: 3 8 3
+ Processing batch of k-points: 3 8 4
+ Processing batch of k-points: 3 8 5
+ Processing batch of k-points: 3 8 6
+ Processing batch of k-points: 3 8 7
+ Processing batch of k-points: 3 8 8
+ Processing batch of k-points: 4 1 1
+ Processing batch of k-points: 4 1 2
+ Processing batch of k-points: 4 1 3
+ Processing batch of k-points: 4 1 4
+ Processing batch of k-points: 4 1 5
+ Processing batch of k-points: 4 1 6
+ Processing batch of k-points: 4 1 7
+ Processing batch of k-points: 4 1 8
+ Processing batch of k-points: 4 2 1
+ Processing batch of k-points: 4 2 2
+ Processing batch of k-points: 4 2 3
+ Processing batch of k-points: 4 2 4
+ Processing batch of k-points: 4 2 5
+ Processing batch of k-points: 4 2 6
+ Processing batch of k-points: 4 2 7
+ Processing batch of k-points: 4 2 8
+ Processing batch of k-points: 4 3 1
+ Processing batch of k-points: 4 3 2
+ Processing batch of k-points: 4 3 3
+ Processing batch of k-points: 4 3 4
+ Processing batch of k-points: 4 3 5
+ Processing batch of k-points: 4 3 6
+ Processing batch of k-points: 4 3 7
+ Processing batch of k-points: 4 3 8
+ Processing batch of k-points: 4 4 1
+ Processing batch of k-points: 4 4 2
+ Processing batch of k-points: 4 4 3
+ Processing batch of k-points: 4 4 4
+ Processing batch of k-points: 4 4 5
+ Processing batch of k-points: 4 4 6
+ Processing batch of k-points: 4 4 7
+ Processing batch of k-points: 4 4 8
+ Processing batch of k-points: 4 5 1
+ Processing batch of k-points: 4 5 2
+ Processing batch of k-points: 4 5 3
+ Processing batch of k-points: 4 5 4
+ Processing batch of k-points: 4 5 5
+ Processing batch of k-points: 4 5 6
+ Processing batch of k-points: 4 5 7
+ Processing batch of k-points: 4 5 8
+ Processing batch of k-points: 4 6 1
+ Processing batch of k-points: 4 6 2
+ Processing batch of k-points: 4 6 3
+ Processing batch of k-points: 4 6 4
+ Processing batch of k-points: 4 6 5
+ Processing batch of k-points: 4 6 6
+ Processing batch of k-points: 4 6 7
+ Processing batch of k-points: 4 6 8
+ Processing batch of k-points: 4 7 1
+ Processing batch of k-points: 4 7 2
+ Processing batch of k-points: 4 7 3
+ Processing batch of k-points: 4 7 4
+ Processing batch of k-points: 4 7 5
+ Processing batch of k-points: 4 7 6
+ Processing batch of k-points: 4 7 7
+ Processing batch of k-points: 4 7 8
+ Processing batch of k-points: 4 8 1
+ Processing batch of k-points: 4 8 2
+ Processing batch of k-points: 4 8 3
+ Processing batch of k-points: 4 8 4
+ Processing batch of k-points: 4 8 5
+ Processing batch of k-points: 4 8 6
+ Processing batch of k-points: 4 8 7
+ Processing batch of k-points: 4 8 8
+ Processing batch of k-points: 5 1 1
+ Processing batch of k-points: 5 1 2
+ Processing batch of k-points: 5 1 3
+ Processing batch of k-points: 5 1 4
+ Processing batch of k-points: 5 1 5
+ Processing batch of k-points: 5 1 6
+ Processing batch of k-points: 5 1 7
+ Processing batch of k-points: 5 1 8
+ Processing batch of k-points: 5 2 1
+ Processing batch of k-points: 5 2 2
+ Processing batch of k-points: 5 2 3
+ Processing batch of k-points: 5 2 4
+ Processing batch of k-points: 5 2 5
+ Processing batch of k-points: 5 2 6
+ Processing batch of k-points: 5 2 7
+ Processing batch of k-points: 5 2 8
+ Processing batch of k-points: 5 3 1
+ Processing batch of k-points: 5 3 2
+ Processing batch of k-points: 5 3 3
+ Processing batch of k-points: 5 3 4
+ Processing batch of k-points: 5 3 5
+ Processing batch of k-points: 5 3 6
+ Processing batch of k-points: 5 3 7
+ Processing batch of k-points: 5 3 8
+ Processing batch of k-points: 5 4 1
+ Processing batch of k-points: 5 4 2
+ Processing batch of k-points: 5 4 3
+ Processing batch of k-points: 5 4 4
+ Processing batch of k-points: 5 4 5
+ Processing batch of k-points: 5 4 6
+ Processing batch of k-points: 5 4 7
+ Processing batch of k-points: 5 4 8
+ Processing batch of k-points: 5 5 1
+ Processing batch of k-points: 5 5 2
+ Processing batch of k-points: 5 5 3
+ Processing batch of k-points: 5 5 4
+ Processing batch of k-points: 5 5 5
+ Processing batch of k-points: 5 5 6
+ Processing batch of k-points: 5 5 7
+ Processing batch of k-points: 5 5 8
+ Processing batch of k-points: 5 6 1
+ Processing batch of k-points: 5 6 2
+ Processing batch of k-points: 5 6 3
+ Processing batch of k-points: 5 6 4
+ Processing batch of k-points: 5 6 5
+ Processing batch of k-points: 5 6 6
+ Processing batch of k-points: 5 6 7
+ Processing batch of k-points: 5 6 8
+ Processing batch of k-points: 5 7 1
+ Processing batch of k-points: 5 7 2
+ Processing batch of k-points: 5 7 3
+ Processing batch of k-points: 5 7 4
+ Processing batch of k-points: 5 7 5
+ Processing batch of k-points: 5 7 6
+ Processing batch of k-points: 5 7 7
+ Processing batch of k-points: 5 7 8
+ Processing batch of k-points: 5 8 1
+ Processing batch of k-points: 5 8 2
+ Processing batch of k-points: 5 8 3
+ Processing batch of k-points: 5 8 4
+ Processing batch of k-points: 5 8 5
+ Processing batch of k-points: 5 8 6
+ Processing batch of k-points: 5 8 7
+ Processing batch of k-points: 5 8 8
+ Processing batch of k-points: 6 1 1
+ Processing batch of k-points: 6 1 2
+ Processing batch of k-points: 6 1 3
+ Processing batch of k-points: 6 1 4
+ Processing batch of k-points: 6 1 5
+ Processing batch of k-points: 6 1 6
+ Processing batch of k-points: 6 1 7
+ Processing batch of k-points: 6 1 8
+ Processing batch of k-points: 6 2 1
+ Processing batch of k-points: 6 2 2
+ Processing batch of k-points: 6 2 3
+ Processing batch of k-points: 6 2 4
+ Processing batch of k-points: 6 2 5
+ Processing batch of k-points: 6 2 6
+ Processing batch of k-points: 6 2 7
+ Processing batch of k-points: 6 2 8
+ Processing batch of k-points: 6 3 1
+ Processing batch of k-points: 6 3 2
+ Processing batch of k-points: 6 3 3
+ Processing batch of k-points: 6 3 4
+ Processing batch of k-points: 6 3 5
+ Processing batch of k-points: 6 3 6
+ Processing batch of k-points: 6 3 7
+ Processing batch of k-points: 6 3 8
+ Processing batch of k-points: 6 4 1
+ Processing batch of k-points: 6 4 2
+ Processing batch of k-points: 6 4 3
+ Processing batch of k-points: 6 4 4
+ Processing batch of k-points: 6 4 5
+ Processing batch of k-points: 6 4 6
+ Processing batch of k-points: 6 4 7
+ Processing batch of k-points: 6 4 8
+ Processing batch of k-points: 6 5 1
+ Processing batch of k-points: 6 5 2
+ Processing batch of k-points: 6 5 3
+ Processing batch of k-points: 6 5 4
+ Processing batch of k-points: 6 5 5
+ Processing batch of k-points: 6 5 6
+ Processing batch of k-points: 6 5 7
+ Processing batch of k-points: 6 5 8
+ Processing batch of k-points: 6 6 1
+ Processing batch of k-points: 6 6 2
+ Processing batch of k-points: 6 6 3
+ Processing batch of k-points: 6 6 4
+ Processing batch of k-points: 6 6 5
+ Processing batch of k-points: 6 6 6
+ Processing batch of k-points: 6 6 7
+ Processing batch of k-points: 6 6 8
+ Processing batch of k-points: 6 7 1
+ Processing batch of k-points: 6 7 2
+ Processing batch of k-points: 6 7 3
+ Processing batch of k-points: 6 7 4
+ Processing batch of k-points: 6 7 5
+ Processing batch of k-points: 6 7 6
+ Processing batch of k-points: 6 7 7
+ Processing batch of k-points: 6 7 8
+ Processing batch of k-points: 6 8 1
+ Processing batch of k-points: 6 8 2
+ Processing batch of k-points: 6 8 3
+ Processing batch of k-points: 6 8 4
+ Processing batch of k-points: 6 8 5
+ Processing batch of k-points: 6 8 6
+ Processing batch of k-points: 6 8 7
+ Processing batch of k-points: 6 8 8
+ Processing batch of k-points: 7 1 1
+ Processing batch of k-points: 7 1 2
+ Processing batch of k-points: 7 1 3
+ Processing batch of k-points: 7 1 4
+ Processing batch of k-points: 7 1 5
+ Processing batch of k-points: 7 1 6
+ Processing batch of k-points: 7 1 7
+ Processing batch of k-points: 7 1 8
+ Processing batch of k-points: 7 2 1
+ Processing batch of k-points: 7 2 2
+ Processing batch of k-points: 7 2 3
+ Processing batch of k-points: 7 2 4
+ Processing batch of k-points: 7 2 5
+ Processing batch of k-points: 7 2 6
+ Processing batch of k-points: 7 2 7
+ Processing batch of k-points: 7 2 8
+ Processing batch of k-points: 7 3 1
+ Processing batch of k-points: 7 3 2
+ Processing batch of k-points: 7 3 3
+ Processing batch of k-points: 7 3 4
+ Processing batch of k-points: 7 3 5
+ Processing batch of k-points: 7 3 6
+ Processing batch of k-points: 7 3 7
+ Processing batch of k-points: 7 3 8
+ Processing batch of k-points: 7 4 1
+ Processing batch of k-points: 7 4 2
+ Processing batch of k-points: 7 4 3
+ Processing batch of k-points: 7 4 4
+ Processing batch of k-points: 7 4 5
+ Processing batch of k-points: 7 4 6
+ Processing batch of k-points: 7 4 7
+ Processing batch of k-points: 7 4 8
+ Processing batch of k-points: 7 5 1
+ Processing batch of k-points: 7 5 2
+ Processing batch of k-points: 7 5 3
+ Processing batch of k-points: 7 5 4
+ Processing batch of k-points: 7 5 5
+ Processing batch of k-points: 7 5 6
+ Processing batch of k-points: 7 5 7
+ Processing batch of k-points: 7 5 8
+ Processing batch of k-points: 7 6 1
+ Processing batch of k-points: 7 6 2
+ Processing batch of k-points: 7 6 3
+ Processing batch of k-points: 7 6 4
+ Processing batch of k-points: 7 6 5
+ Processing batch of k-points: 7 6 6
+ Processing batch of k-points: 7 6 7
+ Processing batch of k-points: 7 6 8
+ Processing batch of k-points: 7 7 1
+ Processing batch of k-points: 7 7 2
+ Processing batch of k-points: 7 7 3
+ Processing batch of k-points: 7 7 4
+ Processing batch of k-points: 7 7 5
+ Processing batch of k-points: 7 7 6
+ Processing batch of k-points: 7 7 7
+ Processing batch of k-points: 7 7 8
+ Processing batch of k-points: 7 8 1
+ Processing batch of k-points: 7 8 2
+ Processing batch of k-points: 7 8 3
+ Processing batch of k-points: 7 8 4
+ Processing batch of k-points: 7 8 5
+ Processing batch of k-points: 7 8 6
+ Processing batch of k-points: 7 8 7
+ Processing batch of k-points: 7 8 8
+ Processing batch of k-points: 8 1 1
+ Processing batch of k-points: 8 1 2
+ Processing batch of k-points: 8 1 3
+ Processing batch of k-points: 8 1 4
+ Processing batch of k-points: 8 1 5
+ Processing batch of k-points: 8 1 6
+ Processing batch of k-points: 8 1 7
+ Processing batch of k-points: 8 1 8
+ Processing batch of k-points: 8 2 1
+ Processing batch of k-points: 8 2 2
+ Processing batch of k-points: 8 2 3
+ Processing batch of k-points: 8 2 4
+ Processing batch of k-points: 8 2 5
+ Processing batch of k-points: 8 2 6
+ Processing batch of k-points: 8 2 7
+ Processing batch of k-points: 8 2 8
+ Processing batch of k-points: 8 3 1
+ Processing batch of k-points: 8 3 2
+ Processing batch of k-points: 8 3 3
+ Processing batch of k-points: 8 3 4
+ Processing batch of k-points: 8 3 5
+ Processing batch of k-points: 8 3 6
+ Processing batch of k-points: 8 3 7
+ Processing batch of k-points: 8 3 8
+ Processing batch of k-points: 8 4 1
+ Processing batch of k-points: 8 4 2
+ Processing batch of k-points: 8 4 3
+ Processing batch of k-points: 8 4 4
+ Processing batch of k-points: 8 4 5
+ Processing batch of k-points: 8 4 6
+ Processing batch of k-points: 8 4 7
+ Processing batch of k-points: 8 4 8
+ Processing batch of k-points: 8 5 1
+ Processing batch of k-points: 8 5 2
+ Processing batch of k-points: 8 5 3
+ Processing batch of k-points: 8 5 4
+ Processing batch of k-points: 8 5 5
+ Processing batch of k-points: 8 5 6
+ Processing batch of k-points: 8 5 7
+ Processing batch of k-points: 8 5 8
+ Processing batch of k-points: 8 6 1
+ Processing batch of k-points: 8 6 2
+ Processing batch of k-points: 8 6 3
+ Processing batch of k-points: 8 6 4
+ Processing batch of k-points: 8 6 5
+ Processing batch of k-points: 8 6 6
+ Processing batch of k-points: 8 6 7
+ Processing batch of k-points: 8 6 8
+ Processing batch of k-points: 8 7 1
+ Processing batch of k-points: 8 7 2
+ Processing batch of k-points: 8 7 3
+ Processing batch of k-points: 8 7 4
+ Processing batch of k-points: 8 7 5
+ Processing batch of k-points: 8 7 6
+ Processing batch of k-points: 8 7 7
+ Processing batch of k-points: 8 7 8
+ Processing batch of k-points: 8 8 1
+ Processing batch of k-points: 8 8 2
+ Processing batch of k-points: 8 8 3
+ Processing batch of k-points: 8 8 4
+ Processing batch of k-points: 8 8 5
+ Processing batch of k-points: 8 8 6
+ Processing batch of k-points: 8 8 7
+ Processing batch of k-points: 8 8 8
+ | writing perturbative DOS (shifted by electron chemical potential) to file KS_dos_total.dat
+ | writing perturbative DOS (raw data) to file KS_dos_total_raw.dat
+
+ Perturbative DOS : max(cpu_time) wall_clock(cpu1)
+ | Total Time : 314.252 314.965
+ ------------------------------------------------------------
+
+ -------------------------------------------------------------------
+ Writing the requested band structure output:
+ -------------------------------------------------------------------
+
+ Integrating Hamiltonian matrix: batch-based integration.
+ Time summed over all CPUs for integration: real work 18.084 s, elapsed 18.924 s
+
+ Treating all 50 k-points in band plot segment # 1:
+
+
+"Band gap" along reciprocal space direction number: 1
+ | Lowest unoccupied state: -4.51049237 eV
+ | Highest occupied state : -6.04674219 eV
+ | Energy difference : 1.53624982 eV
+
+
+ Treating all 50 k-points in band plot segment # 2:
+
+
+"Band gap" along reciprocal space direction number: 2
+ | Lowest unoccupied state: -5.46117958 eV
+ | Highest occupied state : -6.04674219 eV
+ | Energy difference : 0.58556261 eV
+
+
+ Treating all 50 k-points in band plot segment # 3:
+
+
+"Band gap" along reciprocal space direction number: 3
+ | Lowest unoccupied state: -5.31586950 eV
+ | Highest occupied state : -8.90474329 eV
+ | Energy difference : 3.58887379 eV
+
+
+ Treating all 50 k-points in band plot segment # 4:
+
+
+"Band gap" along reciprocal space direction number: 4
+ | Lowest unoccupied state: -4.82848823 eV
+ | Highest occupied state : -8.47749367 eV
+ | Energy difference : 3.64900544 eV
+
+ "Band gap" of total set of bands:
+ | Lowest unoccupied state: -5.46117958 eV
+ | Highest occupied state : -6.04674219 eV
+ | Energy difference : 0.58556261 eV
+
+
+ Band Structure : max(cpu_time) wall_clock(cpu1)
+ | Total Time : 0.704 0.899
+ ------------------------------------------------------------
+
+------------------------------------------------------------------------------
+ Final output of selected total energy values:
+
+ The following output summarizes some interesting total energy values
+ at the end of a run (AFTER all relaxation, molecular dynamics, etc.).
+
+ | Total energy of the DFT / Hartree-Fock s.c.f. calculation : -15803.222247450 eV
+ | Final zero-broadening corrected energy (caution - metals only) : -15803.222247450 eV
+ | For reference only, the value of 1 Hartree used in FHI-aims is : 27.211384500 eV
+
+ Before relying on these values, please be sure to understand exactly which
+ total energy value is referred to by a given number. Different objects may
+ all carry the same name 'total energy'. Definitions:
+
+ Total energy of the DFT / Hartree-Fock s.c.f. calculation:
+ | Note that this energy does not include ANY quantities calculated after the
+ | s.c.f. cycle, in particular not ANY RPA, MP2, etc. many-body perturbation terms.
+
+ Final zero-broadening corrected energy:
+ | For metallic systems only, a broadening of the occupation numbers at the Fermi
+ | level can be extrapolated back to zero broadening by an electron-gas inspired
+ | formula. For all systems that are not real metals, this value can be
+ | meaningless and should be avoided.
+
+------------------------------------------------------------------------------
+ Methods described in the following list of references were used in this FHI-aims run.
+ If you publish the results, please make sure to cite these reference if they apply.
+ FHI-aims is an academic code, and for our developers (often, Ph.D. students
+ and postdocs), scientific credit in the community is essential.
+ Thank you for helping us!
+
+ For any use of FHI-aims, please cite:
+
+ Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu,
+ Xinguo Ren, Karsten Reuter, and Matthias Scheffler
+ 'Ab initio molecular simulations with numeric atom-centered orbitals'
+ Computer Physics Communications 180, 2175-2196 (2009)
+ http://dx.doi.org/10.1016/j.cpc.2009.06.022
+
+
+ For the real-space grid partitioning and parallelization used in this calculation, please cite:
+
+ Ville Havu, Volker Blum, Paula Havu, and Matthias Scheffler,
+ 'Efficient O(N) integration for all-electron electronic structure calculation'
+ 'using numerically tabulated basis functions'
+ Journal of Computational Physics 228, 8367-8379 (2009).
+ http://dx.doi.org/10.1016/j.jcp.2009.08.008
+
+
+ The high-level electronic structure method used in your calculation
+ employed our efficient localized resolution of identity for the Coulomb operator.
+ Some calculations, especially large-scale hybrid density functional theory,
+ are only possible thanks to this development. For this feature, please cite:
+
+ Arvid Ihrig, Jürgen Wieferink, Igor Ying Zhang, Matti Ropo, Xinguo Ren,
+ Patrick Rinke, Matthias Scheffler, and Volker Blum,
+ 'Accurate localized resolution of identity approach for linear-scaling
+ hybrid density functionals and for many-body perturbation theory'
+ New Journal of Physics 117, 093020 (2015).
+ http://dx.doi.org/10.1088/1367-2630/17/9/093020
+
+ Of course, there are many other important community references, e.g., those cited in the
+ above references. Our list is limited to references that describe implementations in the
+ FHI-aims code. The reason is purely practical (length of this list) - please credit others as well.
+
+------------------------------------------------------------
+ Leaving FHI-aims.
+ Date : 20170508, Time : 200920.018
+
+ Computational steps:
+ | Number of self-consistency cycles : 11
+
+ Detailed time accounting : max(cpu_time) wall_clock(cpu1)
+ | Total time : 352.902 s 353.612 s
+ | Preparation time : 0.244 s 0.255 s
+ | Boundary condition initalization : 0.300 s 0.301 s
+ | Grid partitioning : 0.120 s 0.130 s
+ | Preloading free-atom quantities on grid : 0.012 s 0.011 s
+ | Free-atom superposition energy : 0.016 s 0.017 s
+ | Total time for integrations : 7.708 s 7.716 s
+ | Total time for solution of K.-S. equations : 2.288 s 2.316 s
+ | Total time for density & force components : 11.009 s 10.990 s
+ | Total time for mixing & preconditioning : 0.656 s 0.647 s
+ | Total time for Hartree multipole update : 0.084 s 0.052 s
+ | Total time for Hartree multipole sum : 5.244 s 5.231 s
+ | Total time for total energy evaluation : 0.048 s 0.020 s
+ | Total time for scaled ZORA corrections : 0.000 s 0.000 s
+ | Total time for vdW correction : 1.288 s 1.312 s
+ | Total time for band structures, DOS : 315.548 s 315.864 s
+
+ Have a nice day.
+------------------------------------------------------------
diff --git a/tests/data/normalizers/dos/dos_si_fhiaims/band1001.out b/tests/data/normalizers/dos/dos_si_fhiaims/band1001.out
new file mode 100644
index 0000000000000000000000000000000000000000..804ed078cebc68c67f103469890309e10d104b7e
--- /dev/null
+++ b/tests/data/normalizers/dos/dos_si_fhiaims/band1001.out
@@ -0,0 +1,50 @@
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diff --git a/tests/data/normalizers/dos/dos_si_fhiaims/band1002.out b/tests/data/normalizers/dos/dos_si_fhiaims/band1002.out
new file mode 100644
index 0000000000000000000000000000000000000000..0a88cd5ca124c738bb041ac1cff693e9c90ccc54
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diff --git a/tests/data/normalizers/dos/dos_si_fhiaims/band1003.out b/tests/data/normalizers/dos/dos_si_fhiaims/band1003.out
new file mode 100644
index 0000000000000000000000000000000000000000..18ca238cb8c331c0449f4d6d8cc01fc00a46fd4c
--- /dev/null
+++ b/tests/data/normalizers/dos/dos_si_fhiaims/band1003.out
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diff --git a/tests/data/normalizers/dos/dos_si_fhiaims/band1004.out b/tests/data/normalizers/dos/dos_si_fhiaims/band1004.out
new file mode 100644
index 0000000000000000000000000000000000000000..7c4ec7f7499efebbfce2f3668910f31136a85683
--- /dev/null
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diff --git a/tests/data/normalizers/dos/dos_si_fhiaims/control.in b/tests/data/normalizers/dos/dos_si_fhiaims/control.in
new file mode 100644
index 0000000000000000000000000000000000000000..34b5f99bea0dfb8ca8b2a920dc11bff21b537d9c
--- /dev/null
+++ b/tests/data/normalizers/dos/dos_si_fhiaims/control.in
@@ -0,0 +1,149 @@
+##### Physical settings ################
+
+ xc pbe
+ RI_method LVL_fast
+ charge 0.0
+ spin none
+# spin collinear
+# default_initial_moment 1
+# default_initial_moment hund
+ relativistic atomic_zora scalar
+ many_body_dispersion
+# vdw_correction_hirshfeld
+# mbd_eigensolver lapack
+
+ KS_method scalapack
+ basis_threshold 1.e-5
+ empty_states 8
+
+##### SCF settings ################
+
+ sc_accuracy_forces 1E-4
+ sc_accuracy_rho 1E-5
+ sc_accuracy_eev 1E-3
+ sc_accuracy_etot 1E-6
+ sc_iter_limit 600
+ mixer pulay
+ n_max_pulay 6
+ charge_mix_param 0.08
+ occupation_type gaussian 0.01
+
+# k-point grid
+ k_grid 10 10 10
+##### Relaxation###################
+
+# partition_type rho_r2
+# relax_geometry bfgs 0.01
+# relax_unit_cell full
+# relax_unit_cell fixed_angles
+
+##### Output options #############
+# output mulliken
+# output dipole
+
+# DOS
+ dos_kgrid_factors 8 8 8
+ output dos -20 20 10000 0.1
+ output atom_proj_dos -20 10000 160 0.1
+ output species_proj_dos -20 20 10000 0.1
+# note 0.02 in the DOS parameters is Gaussian broadening.
+
+# output band structure
+ output band 0.5 0.5 0.5 0.0 0.0 0.0 50 L Gamma
+ output band 0.0 0.0 0.0 0.0 0.5 0.5 50 Gamma X
+ output band 0.0 0.5 0.5 0.25 0.5 0.75 50 X W
+ output band 0.25 0.5 0.75 0.375 0.375 0.75 50 W K
+
+################################################################################
+#
+# FHI-aims code project
+# VB, Fritz-Haber Institut, 2009
+#
+# Suggested "light" defaults for Si atom (to be pasted into control.in file)
+# Be sure to double-check any results obtained with these settings for post-processing,
+# e.g., with the "tight" defaults and larger basis sets.
+#
+################################################################################
+ species Si
+# global species definitions
+ nucleus 14
+ mass 28.0855
+#
+ l_hartree 6
+#
+ cut_pot 4.0 2.0 1.0
+ basis_dep_cutoff 1e-4
+#
+ radial_base 42 7.0
+ radial_multiplier 2
+ angular_grids specified
+ division 0.4121 50
+ division 0.7665 110
+ division 1.0603 194
+ division 1.2846 302
+ division 1.4125 434
+# division 1.4810 590
+# division 1.5529 770
+# division 1.6284 974
+# division 2.6016 1202
+# outer_grid 974
+ outer_grid 434
+################################################################################
+#
+# Definition of "minimal" basis
+#
+################################################################################
+# valence basis states
+ valence 3 s 2.
+ valence 3 p 2.
+# ion occupancy
+ ion_occ 3 s 1.
+ ion_occ 3 p 1.
+################################################################################
+#
+# Suggested additional basis functions. For production calculations,
+# uncomment them one after another (the most important basis functions are
+# listed first).
+#
+# Constructed for dimers: 1.75 A, 2.0 A, 2.25 A, 2.75 A, 3.75 A
+#
+################################################################################
+# "First tier" - improvements: -571.96 meV to -37.03 meV
+ hydro 3 d 4.2
+ hydro 2 p 1.4
+ hydro 4 f 6.2
+ ionic 3 s auto
+# "Second tier" - improvements: -16.76 meV to -3.03 meV
+ hydro 3 d 9
+ hydro 5 g 9.4
+# hydro 4 p 4
+# hydro 1 s 0.65
+# "Third tier" - improvements: -3.89 meV to -0.60 meV
+# ionic 3 d auto
+# hydro 3 s 2.6
+# hydro 4 f 8.4
+# hydro 3 d 3.4
+# hydro 3 p 7.8
+# "Fourth tier" - improvements: -0.33 meV to -0.11 meV
+# hydro 2 p 1.6
+# hydro 5 g 10.8
+# hydro 5 f 11.2
+# hydro 3 d 1
+# hydro 4 s 4.5
+# Further basis functions that fell out of the optimization - noise
+# level... < -0.08 meV
+# hydro 4 d 6.6
+# hydro 5 g 16.4
+# hydro 4 d 9
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux" below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0
diff --git a/tests/data/normalizers/dos/dos_si_fhiaims/geometry.in b/tests/data/normalizers/dos/dos_si_fhiaims/geometry.in
new file mode 100644
index 0000000000000000000000000000000000000000..4ed268a9a2d2b4baa27606f1f40a15de5e06307a
--- /dev/null
+++ b/tests/data/normalizers/dos/dos_si_fhiaims/geometry.in
@@ -0,0 +1,7 @@
+# Diamond structure with lattice constant 5.431 AA.
+lattice_vector 0.0000 2.7155 2.7155
+lattice_vector 2.7155 0.0000 2.7155
+lattice_vector 2.7155 2.7155 0.0000
+
+atom_frac 0.0 0.0 0.0 Si
+atom_frac 0.25 0.25 0.25 Si
diff --git a/tests/data/normalizers/dos/dos_si_vasp/vasprun.xml.relax2.xz b/tests/data/normalizers/dos/dos_si_vasp/vasprun.xml.relax2.xz
new file mode 100644
index 0000000000000000000000000000000000000000..cec7f72ad4583b81a6a9598749819bc1596c176a
Binary files /dev/null and b/tests/data/normalizers/dos/dos_si_vasp/vasprun.xml.relax2.xz differ
diff --git a/tests/normalizing/conftest.py b/tests/normalizing/conftest.py
index 7ac56b49533452c46bd81f03ecc53f15d447883a..e1be2681cb3e2ed07c4e7761689a58800c58022e 100644
--- a/tests/normalizing/conftest.py
+++ b/tests/normalizing/conftest.py
@@ -193,6 +193,33 @@ def bands_polarized_gap_indirect() -> Backend:
return backend
+@pytest.fixture(scope='session')
+def dos_si_vasp() -> Backend:
+ parser_name = "parsers/vasp"
+ filepath = "tests/data/normalizers/dos/dos_si_vasp/vasprun.xml.relax2.xz"
+ backend = parse_file((parser_name, filepath))
+ backend = run_normalize(backend)
+ return backend
+
+
+@pytest.fixture(scope='session')
+def dos_si_exciting() -> Backend:
+ parser_name = "parsers/exciting"
+ filepath = "tests/data/normalizers/dos/dos_si_exciting/INFO.OUT"
+ backend = parse_file((parser_name, filepath))
+ backend = run_normalize(backend)
+ return backend
+
+
+@pytest.fixture(scope='session')
+def dos_si_fhiaims() -> Backend:
+ parser_name = "parsers/fhi-aims"
+ filepath = "tests/data/normalizers/dos/dos_si_fhiaims/aims.log"
+ backend = parse_file((parser_name, filepath))
+ backend = run_normalize(backend)
+ return backend
+
+
@pytest.fixture(scope='session')
def dos_polarized_vasp() -> Backend:
parser_name = "parsers/vasp"
diff --git a/tests/normalizing/test_dos.py b/tests/normalizing/test_dos.py
index ac7fcc93698baac2b0019661f1e4c69a31f571b6..f0d91edf862cf303ca63bf493f4dfd0cb719903f 100644
--- a/tests/normalizing/test_dos.py
+++ b/tests/normalizing/test_dos.py
@@ -13,39 +13,77 @@
# limitations under the License.
import numpy as np
+# import matplotlib.pyplot as mpl
-from tests.test_parsing import parse_file
-from tests.normalizing.conftest import run_normalize
+from nomad.parsing.legacy import Backend
+from tests.normalizing.conftest import ( # pylint: disable=unused-import
+ dos_si_fhiaims,
+ dos_si_exciting,
+ dos_si_vasp,
+)
-from nomad_dos_fingerprints import DOSFingerprint, tanimoto_similarity
+from nomad_dos_fingerprints import DOSFingerprint
-vasp_parser_dos = (
- 'parsers/vasp', 'tests/data/parsers/vasp/vasp_dos.xml')
-
-
-def test_dos_normalizer():
- """
- Ensure the DOS normalizer acted on the DOS values. We take a VASP example.
- """
- backend = parse_file(vasp_parser_dos)
- backend = run_normalize(backend)
-
- # Check if 'dos_values' were indeed normalized
- # 'dvn' stands for 'dos_values_normalized'
- backend_dvn = backend.get_value('dos_values_normalized', 0)
- last_value = backend_dvn[0, -1]
- expected = 1.7362195274239454e+47
- # Compare floats properly with numpy (delta tolerance involved)
- assert np.allclose(last_value, expected)
-
+def test_fingerprint(dos_si_vasp):
# Check if DOS fingerprint was created
- backend_dos_fingerprint = backend['section_dos_fingerprint'][0]
+ backend_dos_fingerprint = dos_si_vasp["section_dos_fingerprint"][0]
dos_fingerprint = DOSFingerprint().from_dict(dict(
bins=backend_dos_fingerprint.bins,
indices=backend_dos_fingerprint.indices,
grid_id=backend_dos_fingerprint.grid_id,
stepsize=backend_dos_fingerprint.stepsize,
filling_factor=backend_dos_fingerprint.filling_factor))
+ assert dos_fingerprint.get_similarity(dos_fingerprint) == 1
+ assert dos_fingerprint.filling_factor != 0
+ assert dos_fingerprint.filling_factor != 1
+
+
+# def test_dos_energies(dos_si_vasp: Backend, dos_si_exciting: Backend, dos_si_fhiaims: Backend):
+# """For debugging.
+# """
+# x_exciting = dos_si_exciting.get_value('dos_energies_normalized', 0)
+# y_exciting = dos_si_exciting.get_value('dos_values_normalized', 0)
+# x_vasp = dos_si_vasp.get_value('dos_energies_normalized', 0)
+# y_vasp = dos_si_vasp.get_value('dos_values_normalized', 0)
+# x_fhiaims = dos_si_fhiaims.get_value('dos_energies_normalized', 0)
+# y_fhiaims = dos_si_fhiaims.get_value('dos_values_normalized', 0)
+# mpl.plot(x_vasp, y_vasp[0], label="VASP")
+# mpl.plot(x_exciting, y_exciting[0], label="exciting")
+# mpl.plot(x_fhiaims, y_fhiaims[0], label="FHI-aims")
+# mpl.legend()
+# mpl.show()
- assert tanimoto_similarity(dos_fingerprint, dos_fingerprint) == 1
+
+def test_dos_magnitude(dos_si_vasp: Backend, dos_si_exciting: Backend, dos_si_fhiaims: Backend):
+ """
+ Ensure the DOS normalizer acted on the DOS values. The order of magnitude
+ for normalized DOS values in VASP, exciting and FHIAims are currently
+ tested.
+ """
+ dos_vasp = dos_si_vasp.get_value('dos_values_normalized', 0)
+ dos_exciting = dos_si_exciting.get_value('dos_values_normalized', 0)
+ dos_fhiaims = dos_si_fhiaims.get_value('dos_values_normalized', 0)
+
+ dos_vasp_mean = mean_nonzero(dos_vasp)
+ dos_exciting_mean = mean_nonzero(dos_exciting)
+ dos_fhiaims_mean = mean_nonzero(dos_fhiaims)
+
+ assert is_same_magnitude(dos_vasp_mean, dos_exciting_mean, dos_fhiaims_mean)
+
+
+def mean_nonzero(dos: np.array):
+ """Returns the mean value of all nonzero elements in the given array.
+ """
+ return dos[np.nonzero(dos)].mean()
+
+
+def is_same_magnitude(*args):
+ """Used to test that all given floating point numbers are of the expected
+ order of magnitude.
+ """
+ correct_magnitude = 1e18
+ tolerance = 10
+ values = np.array(args)
+ values_normalized = values / correct_magnitude
+ return ((values_normalized <= tolerance) & (values_normalized >= 1 / tolerance)).all()