def kpoints(self):
"""
Sets up the k-points for the static calculation.
Returns:
:class: pymatgen.io.vasp.inputs.Kpoints
"""
settings = self.user_kpoints_settings or self._config_dict["KPOINTS"]
if "k_resolution" in settings:
# Use k_resolution to calculate kpoints
k_kpoint_resolution = settings["k_resolution"]
kpt_divisions = [
int(np.ceil(l / k_kpoint_resolution))
for l in self.structure.lattice.reciprocal_lattice.lengths
]
return Kpoints.gamma_automatic(kpts=kpt_divisions)
elif "gamma_density" in settings:
return Kpoints.automatic_density_by_vol(
self.structure,
int(settings['gamma_density']),
force_gamma=True)
else:
return super().kpoints
def test_static_constructors(self):
kpoints = Kpoints.gamma_automatic([3, 3, 3], [0, 0, 0])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
self.assertEqual(kpoints.kpts, [[3, 3, 3]])
kpoints = Kpoints.monkhorst_automatic([2, 2, 2], [0, 0, 0])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Monkhorst)
self.assertEqual(kpoints.kpts, [[2, 2, 2]])
kpoints = Kpoints.automatic(100)
self.assertEqual(kpoints.style, Kpoints.supported_modes.Automatic)
self.assertEqual(kpoints.kpts, [[100]])
filepath = self.TEST_FILES_DIR / 'POSCAR'
poscar = Poscar.from_file(filepath)
kpoints = Kpoints.automatic_density(poscar.structure, 500)
self.assertEqual(kpoints.kpts, [[1, 3, 3]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
kpoints = Kpoints.automatic_density(poscar.structure, 500, True)
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
kpoints = Kpoints.automatic_density_by_vol(poscar.structure, 1000)
self.assertEqual(kpoints.kpts, [[6, 10, 13]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
s = poscar.structure
s.make_supercell(3)
kpoints = Kpoints.automatic_density(s, 500)
self.assertEqual(kpoints.kpts, [[1, 1, 1]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
kpoints = Kpoints.from_string("""k-point mesh
0
G
10 10 10
0.5 0.5 0.5
""")
self.assertArrayAlmostEqual(kpoints.kpts_shift, [0.5, 0.5, 0.5])
def test_static_constructors(self):
kpoints = Kpoints.gamma_automatic([3, 3, 3], [0, 0, 0])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
self.assertEqual(kpoints.kpts, [[3, 3, 3]])
kpoints = Kpoints.monkhorst_automatic([2, 2, 2], [0, 0, 0])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Monkhorst)
self.assertEqual(kpoints.kpts, [[2, 2, 2]])
kpoints = Kpoints.automatic(100)
self.assertEqual(kpoints.style, Kpoints.supported_modes.Automatic)
self.assertEqual(kpoints.kpts, [[100]])
filepath = os.path.join(test_dir, "POSCAR")
poscar = Poscar.from_file(filepath)
kpoints = Kpoints.automatic_density(poscar.structure, 500)
self.assertEqual(kpoints.kpts, [[2, 4, 4]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Monkhorst)
kpoints = Kpoints.automatic_density(poscar.structure, 500, True)
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
kpoints = Kpoints.automatic_density_by_vol(poscar.structure, 1000)
self.assertEqual(kpoints.kpts, [[6, 11, 13]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
s = poscar.structure
s.make_supercell(3)
kpoints = Kpoints.automatic_density(s, 500)
self.assertEqual(kpoints.kpts, [[1, 1, 1]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
def test_static_constructors(self):
kpoints = Kpoints.gamma_automatic([3, 3, 3], [0, 0, 0])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
self.assertEqual(kpoints.kpts, [[3, 3, 3]])
kpoints = Kpoints.monkhorst_automatic([2, 2, 2], [0, 0, 0])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Monkhorst)
self.assertEqual(kpoints.kpts, [[2, 2, 2]])
kpoints = Kpoints.automatic(100)
self.assertEqual(kpoints.style, Kpoints.supported_modes.Automatic)
self.assertEqual(kpoints.kpts, [[100]])
filepath = os.path.join(test_dir, 'POSCAR')
poscar = Poscar.from_file(filepath)
kpoints = Kpoints.automatic_density(poscar.structure, 500)
self.assertEqual(kpoints.kpts, [[1, 3, 3]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
kpoints = Kpoints.automatic_density(poscar.structure, 500, True)
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
kpoints = Kpoints.automatic_density_by_vol(poscar.structure, 1000)
self.assertEqual(kpoints.kpts, [[6, 10, 13]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
s = poscar.structure
s.make_supercell(3)
kpoints = Kpoints.automatic_density(s, 500)
self.assertEqual(kpoints.kpts, [[1, 1, 1]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
kpoints = Kpoints.from_string("""k-point mesh
0
G
10 10 10
0.5 0.5 0.5
""")
self.assertArrayAlmostEqual(kpoints.kpts_shift, [0.5, 0.5, 0.5])
def test_static_constructors(self):
kpoints = Kpoints.gamma_automatic([3, 3, 3], [0, 0, 0])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
self.assertEqual(kpoints.kpts, [[3, 3, 3]])
kpoints = Kpoints.monkhorst_automatic([2, 2, 2], [0, 0, 0])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Monkhorst)
self.assertEqual(kpoints.kpts, [[2, 2, 2]])
kpoints = Kpoints.automatic(100)
self.assertEqual(kpoints.style, Kpoints.supported_modes.Automatic)
self.assertEqual(kpoints.kpts, [[100]])
filepath = os.path.join(test_dir, 'POSCAR')
poscar = Poscar.from_file(filepath)
kpoints = Kpoints.automatic_density(poscar.structure, 500)
self.assertEqual(kpoints.kpts, [[2, 4, 4]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Monkhorst)
kpoints = Kpoints.automatic_density(poscar.structure, 500, True)
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
kpoints = Kpoints.automatic_density_by_vol(poscar.structure, 1000)
self.assertEqual(kpoints.kpts, [[6, 11, 13]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
s = poscar.structure
s.make_supercell(3)
kpoints = Kpoints.automatic_density(s, 500)
self.assertEqual(kpoints.kpts, [[1, 1, 1]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Gamma)
def get_kpoints_object(self, step, structure):
try:
kpoints_tags = self.kpoints[step]
except KeyError:
return None
if kpoints_tags['Type'] == 'automatic_density':
K = Kpoints.automatic_density(structure,
kpoints_tags['Grid Density'],
kpoints_tags['Force Gamma'])
elif kpoints_tags['Type'] == 'automatic_density_by_vol':
K = Kpoints.automatic_density_by_vol(
structure,
kpoints_tags['Grid Density per A^(-3) of Reciprocal Cell'],
kpoints_tags['Force Gamma'])
elif kpoints_tags['Type'] == 'automatic_gamma_density':
K = Kpoints.automatic_gamma_density(structure,
kpoints_tags['Grid Density'])
elif kpoints_tags['Type'] == 'gamma_automatic':
K = Kpoints.gamma_automatic(kpoints_tags["KPTS"],
kpoints_tags["Shift"])
elif kpoints_tags['Type'] == 'monkhorst_automatic':
K = Kpoints.monkhorst_automatic(kpoints_tags["KPTS"],
kpoints_tags["Shift"])
else:
print('Invalid kpoints generation type %s; fatal error' %
kpoints_tags['Type'])
sys.exit(1)
return K
def set_kpoints(self, kpoint):
"""
set the kpoint
"""
if self.Grid_type == 'M':
self.kpoints = Kpoints.monkhorst_automatic(kpts=kpoint)
elif self.Grid_type == 'A':
self.kpoints = Kpoints.automatic(subdivisions=kpoint)
elif self.Grid_type == 'G':
self.kpoints = Kpoints.gamma_automatic(kpts=kpoint)
elif self.Grid_type == '3DD':
self.kpoints = Kpoints.automatic_density_by_vol(structure= \
self.poscar.structure, kppvol=kpoint)
elif self.Grid_type == 'band':
self.kpoints = Kpoints.automatic_linemode(divisions=kpoint, \
ibz=HighSymmKpath(self.poscar.structure))
def set_kpoints(self, kpoint):
"""
set the kpoint
"""
if self.Grid_type == 'M':
self.kpoints = Kpoints.monkhorst_automatic(kpts=kpoint)
elif self.Grid_type == 'A':
self.kpoints = Kpoints.automatic(subdivisions=kpoint)
elif self.Grid_type == 'G':
self.kpoints = Kpoints.gamma_automatic(kpts=kpoint)
elif self.Grid_type == '3DD':
self.kpoints = Kpoints.automatic_density_by_vol(structure= \
self.poscar.structure,
kppvol=kpoint)
elif self.Grid_type == 'band':
self.kpoints = Kpoints.automatic_linemode(divisions=kpoint, \
ibz=HighSymmKpath(
self.poscar.structure))
def set_kpoints(self, kpoint):
"""
set the kpoint
"""
if self.Grid_type == 'M':
self.kpoints = Kpoints.monkhorst_automatic(kpts = kpoint)
elif self.Grid_type == 'A':
self.kpoints = Kpoints.automatic(subdivisions = kpoint)
elif self.Grid_type == 'G':
self.kpoints = Kpoints.gamma_automatic(kpts = kpoint)
elif self.Grid_type == '3DD':
self.kpoints = Kpoints.automatic_density_by_vol(structure=\
self.poscar.structure, kppvol=kpoint)
elif self.Grid_type == 'band':
self.kpoints = Kpoints.automatic_linemode(divisions=kpoint,\
ibz=HighSymmKpath(self.poscar.structure))
name = self.kpoint_to_name(kpoint, self.Grid_type)
job_dir = self.job_dir +os.sep+ self.key_to_name('KPOINTS') \
+ os.sep + name
return job_dir
def set_kpoints(self, kpoint):
"""
set the kpoint
"""
if self.Grid_type == 'M':
self.kpoints = Kpoints.monkhorst_automatic(kpts=kpoint)
elif self.Grid_type == 'A':
self.kpoints = Kpoints.automatic(subdivisions=kpoint)
elif self.Grid_type == 'G':
self.kpoints = Kpoints.gamma_automatic(kpts=kpoint)
elif self.Grid_type == '3DD':
self.kpoints = Kpoints.automatic_density_by_vol(structure= \
self.poscar.structure, kppvol=kpoint)
elif self.Grid_type == 'band':
self.kpoints = Kpoints.automatic_linemode(divisions=kpoint, \
ibz=HighSymmKpath(self.poscar.structure))
name = self.kpoint_to_name(kpoint, self.Grid_type)
job_dir = self.job_dir + os.sep + self.key_to_name('KPOINTS') \
+ os.sep + name
return job_dir
def write_KPOINTS(
POSCAR_input: str = "POSCAR",
KPOINTS_output="KPOINTS.lobster",
reciprocal_density: int = 100,
isym: int = -1,
from_grid: bool = False,
input_grid: list = [5, 5, 5],
line_mode: bool = True,
kpoints_line_density: int = 20,
symprec: float = 0.01,
):
"""
writes a KPOINT file for lobster (only ISYM=-1 and ISYM=0 are possible), grids are gamma centered
Args:
POSCAR_input (str): path to POSCAR
KPOINTS_output (str): path to output KPOINTS
reciprocal_density (int): Grid density
isym (int): either -1 or 0. Current Lobster versions only allow -1.
from_grid (bool): If True KPOINTS will be generated with the help of a grid given in input_grid. Otherwise,
they will be generated from the reciprocal_density
input_grid (list): grid to generate the KPOINTS file
line_mode (bool): If True, band structure will be generated
kpoints_line_density (int): density of the lines in the band structure
symprec (float): precision to determine symmetry
"""
structure = Structure.from_file(POSCAR_input)
if not from_grid:
kpointgrid = Kpoints.automatic_density_by_vol(
structure, reciprocal_density).kpts
mesh = kpointgrid[0]
else:
mesh = input_grid
# The following code is taken from: SpacegroupAnalyzer
# we need to switch off symmetry here
latt = structure.lattice.matrix
positions = structure.frac_coords
unique_species = [] # type: List[Any]
zs = []
magmoms = []
for species, g in itertools.groupby(structure,
key=lambda s: s.species):
if species in unique_species:
ind = unique_species.index(species)
zs.extend([ind + 1] * len(tuple(g)))
else:
unique_species.append(species)
zs.extend([len(unique_species)] * len(tuple(g)))
for site in structure:
if hasattr(site, "magmom"):
magmoms.append(site.magmom)
elif site.is_ordered and hasattr(site.specie, "spin"):
magmoms.append(site.specie.spin)
else:
magmoms.append(0)
# For now, we are setting magmom to zero. (Taken from INCAR class)
cell = latt, positions, zs, magmoms
# TODO: what about this shift?
mapping, grid = spglib.get_ir_reciprocal_mesh(mesh,
cell,
is_shift=[0, 0, 0])
# exit()
# get the kpoints for the grid
if isym == -1:
kpts = []
weights = []
all_labels = []
for gp in grid:
kpts.append(gp.astype(float) / mesh)
weights.append(float(1))
all_labels.append("")
elif isym == 0:
# time reversal symmetry: k and -k are equivalent
kpts = []
weights = []
all_labels = []
newlist = [list(gp) for gp in list(grid)]
mapping = []
for gp in newlist:
minus_gp = [-k for k in gp]
if minus_gp in newlist and minus_gp not in [[0, 0, 0]]:
mapping.append(newlist.index(minus_gp))
else:
mapping.append(newlist.index(gp))
for igp, gp in enumerate(newlist):
if mapping[igp] > igp:
kpts.append(np.array(gp).astype(float) / mesh)
weights.append(float(2))
all_labels.append("")
elif mapping[igp] == igp:
kpts.append(np.array(gp).astype(float) / mesh)
weights.append(float(1))
all_labels.append("")
else:
ValueError("Only isym=-1 and isym=0 are allowed.")
# line mode
if line_mode:
kpath = HighSymmKpath(structure, symprec=symprec)
if not np.allclose(kpath.prim.lattice.matrix,
structure.lattice.matrix):
raise ValueError(
"You are not using the standard primitive cell. The k-path is not correct. Please generate a "
"standard primitive cell first.")
frac_k_points, labels = kpath.get_kpoints(
line_density=kpoints_line_density, coords_are_cartesian=False)
for k, f in enumerate(frac_k_points):
kpts.append(f)
weights.append(0.0)
all_labels.append(labels[k])
if isym == -1:
comment = ("ISYM=-1, grid: " +
str(mesh) if not line_mode else "ISYM=-1, grid: " +
str(mesh) + " plus kpoint path")
elif isym == 0:
comment = ("ISYM=0, grid: " +
str(mesh) if not line_mode else "ISYM=0, grid: " +
str(mesh) + " plus kpoint path")
KpointObject = Kpoints(
comment=comment,
style=Kpoints.supported_modes.Reciprocal,
num_kpts=len(kpts),
kpts=kpts,
kpts_weights=weights,
labels=all_labels,
)
KpointObject.write_file(filename=KPOINTS_output)
#!/usr/bin/env python3
from pymatgen import Structure
from pymatgen.io.vasp.inputs import Kpoints
density = 150
structure = Structure.from_file("POSCAR")
kmesh = Kpoints.automatic_density_by_vol(structure, density)
kmesh.write_file("KPOINTS")
def set_kpoints(self, kpoint=None, poscar=None, ibzkpth=None):
"""
set the kpoint
"""
# useful to check if a poscar is supplied from setup_poscar_jobs (most often the case)
# or this is a single poscar use case
if not poscar:
poscar = self.poscar
# splitting into two if elif branches means fewer if statements to check on
# a run
# Most general method of setting the k-points for
# different grid types
# NOTE: requires that at least one k-points value be passed
# as a turn - knobs list value
# this is not true for values that may be caculated out of
# a database
# use this part only if this is a non-database run for example
# for k-points calibration
if not self.database:
if self.Grid_type == 'M':
self.kpoints = Kpoints.monkhorst_automatic(kpts=kpoint)
elif self.Grid_type == 'A':
self.kpoints = Kpoints.automatic(subdivisions=kpoint)
elif self.Grid_type == 'G':
self.kpoints = Kpoints.gamma_automatic(kpts=kpoint)
elif self.Grid_type == '3D_vol':
self.kpoints = Kpoints.automatic_density_by_vol(structure=poscar.structure,
kppvol=kpoint)
elif self.Grid_type == 'bulk_bands_pbe':
self.kpoints = Kpoints.automatic_linemode(divisions=kpoint,
ibz=HighSymmKpath(
poscar.structure))
elif self.Grid_type == 'D':
self.kpoints = Kpoints.automatic_density(structure=poscar.structure,kppa=kpoint)
elif self.Grid_type == 'Finer_G_Mesh':
# kpoint is the scaling factor and self.kpoints is the old kpoint mesh
self.logger.info('Setting Finer G Mesh for {0} by scale {1}'.format(kpoint, self.finer_kpoint))
self.kpoints = Kpoints.gamma_automatic(kpts = \
[i * self.finer_kpoint for i in kpoint])
self.logger.info('Finished scaling operation of k-mesh')
# applicable for database runs
# future constructs or settinsg can be activated via a yaml file
# database yaml file or better still the input deck from its speification
# decides what combination of input calibrate constructor settings to use
# one of them being the grid_type tag
elif self.database == 'twod':
# set of kpoints settings according to the 2D database profile
# the actual settings of k-points density
# will in future come from any database input file set
if self.Grid_type == 'hse_bands_2D_prep':
kpoint_dict = Kpoints.automatic_gamma_density(poscar.structure,
200).as_dict()
kpoint_dict['kpoints'][0][2] = 1 # remove z kpoints
self.kpoints = Kpoints.from_dict(kpoint_dict)
elif self.Grid_type == 'hse_bands_2D':
# can at most return the path to the correct kpoints file
# needs kpoints to be written out in instrument in a different way
# not using the Kpoints object
self.kpoints = get_2D_hse_kpoints(poscar.structure, ibzkpth)
elif self.Grid_type == 'bands_2D':
kpoint_dict = Kpoints.automatic_linemode(divisions=20,
ibz=HighSymmKpath(poscar.structure)).as_dict()
self.kpoints = Kpoints.from_dict(kpoint_dict)
elif self.Grid_type == 'relax_2D':
# general relaxation settings for 2D
kpoint_dict = Kpoints.automatic_gamma_density(poscar.structure,
1000).as_dict()
kpoint_dict['kpoints'][0][2] = 1
self.kpoints = Kpoints.from_dict(kpoint_dict)
elif self.Grid_type == 'relax_3D':
# general relaxation settings for 3D
kpoint_dict = Kpoints.automatic_gamma_density(
poscar.structure, 1000)
self.kpoints = Kpoints.from_dict(kpoint_dict)
