def create_phono3py_supercells(unitcell,
supercell_matrix,
phonon_supercell_matrix,
displacement_distance,
is_plusminus,
is_diagonal,
cutoff_pair_distance,
write_supercells_with_displacements,
optional_structure_file_information,
symprec,
interface_mode='vasp',
output_filename=None,
log_level=1):
if displacement_distance is None:
if interface_mode == 'pwscf':
distance = 0.06
else:
distance = 0.03
else:
distance = displacement_distance
phono3py = Phono3py(
unitcell,
supercell_matrix,
phonon_supercell_matrix=phonon_supercell_matrix,
symprec=symprec)
supercell = phono3py.get_supercell()
phono3py.generate_displacements(
distance=distance,
cutoff_pair_distance=cutoff_pair_distance,
is_plusminus=is_plusminus,
is_diagonal=is_diagonal)
dds = phono3py.get_displacement_dataset()
if log_level:
print('')
print("Displacement distance: %s" % distance)
if output_filename is None:
filename = 'disp_fc3.yaml'
else:
filename = 'disp_fc3.' + output_filename + '.yaml'
num_disps, num_disp_files = write_disp_fc3_yaml(dds,
supercell,
filename=filename)
cells_with_disps = phono3py.get_supercells_with_displacements()
if interface_mode == 'pwscf':
pp_filenames = optional_structure_file_information[1]
write_supercells_with_displacements(supercell,
cells_with_disps,
pp_filenames,
width=5)
else:
write_supercells_with_displacements(supercell,
cells_with_disps,
width=5)
if log_level:
print("Number of displacements: %d" % num_disps)
if cutoff_pair_distance is not None:
print("Cutoff distance for displacements: %s" %
cutoff_pair_distance)
print("Number of displacement supercell files created: %d" %
num_disp_files)
if phonon_supercell_matrix is not None:
phonon_dds = phono3py.get_phonon_displacement_dataset()
phonon_supercell = phono3py.get_phonon_supercell()
if output_filename is None:
filename = 'disp_fc2.yaml'
else:
filename = 'disp_fc2.' + output_filename + '.yaml'
num_disps = write_disp_fc2_yaml(phonon_dds,
phonon_supercell,
filename=filename)
cells_with_disps = phono3py.get_phonon_supercells_with_displacements()
if interface_mode == 'pwscf':
pp_filenames = optional_structure_file_information[1]
write_supercells_with_displacements(phonon_supercell,
cells_with_disps,
pp_filenames,
pre_filename="supercell_fc2",
width=5)
else:
write_supercells_with_displacements(phonon_supercell,
cells_with_disps,
pre_filename="POSCAR_FC2",
width=5)
if log_level:
print("Number of displacements for special fc2: %d" % num_disps)
def create_phono3py_supercells(unitcell,
supercell_matrix,
phonon_supercell_matrix,
output_filename,
symprec,
settings,
log_level):
if settings.get_displacement_distance() is None:
displacement_distance = 0.03
else:
displacement_distance = settings.get_displacement_distance()
cutoff_pair_distance = settings.get_cutoff_pair_distance()
phono3py = Phono3py(
unitcell,
supercell_matrix,
phonon_supercell_matrix=phonon_supercell_matrix,
symprec=symprec)
supercell = phono3py.get_supercell()
phono3py.generate_displacements(
distance=displacement_distance,
cutoff_pair_distance=cutoff_pair_distance,
is_plusminus=settings.get_is_plusminus_displacement(),
is_diagonal=settings.get_is_diagonal_displacement())
dds = phono3py.get_displacement_dataset()
if log_level:
print('')
print("Displacement distance: %s" % displacement_distance)
if output_filename is None:
filename = 'disp_fc3.yaml'
else:
filename = 'disp_fc3.' + output_filename + '.yaml'
num_disps, num_disp_files = write_disp_fc3_yaml(dds,
supercell,
filename=filename)
for i, dcell in enumerate(phono3py.get_supercells_with_displacements()):
if dcell is not None:
write_vasp('POSCAR-%05d' % (i + 1), dcell, direct=True)
if log_level:
print("Number of displacements: %d" % num_disps)
if cutoff_pair_distance is not None:
print("Cutoff distance for displacements: %s" %
cutoff_pair_distance)
print("Number of displacement supercell files created: %d" %
num_disp_files)
if phonon_supercell_matrix is not None:
phonon_dds = phono3py.get_phonon_displacement_dataset()
phonon_supercell = phono3py.get_phonon_supercell()
if output_filename is None:
filename = 'disp_fc2.yaml'
else:
filename = 'disp_fc2.' + output_filename + '.yaml'
num_disps = write_disp_fc2_yaml(phonon_dds,
phonon_supercell,
filename=filename)
for i, dcell in enumerate(
phono3py.get_phonon_supercells_with_displacements()):
write_vasp('POSCAR_FC2-%05d' % (i + 1), dcell, direct=True)
if log_level:
print("Number of displacements for special fc2: %d" % num_disps)
def create_phono3py_supercells(unitcell, supercell_matrix,
phonon_supercell_matrix, output_filename,
symprec, settings, log_level):
if settings.get_displacement_distance() is None:
displacement_distance = 0.03
else:
displacement_distance = settings.get_displacement_distance()
cutoff_pair_distance = settings.get_cutoff_pair_distance()
phono3py = Phono3py(unitcell,
supercell_matrix,
phonon_supercell_matrix=phonon_supercell_matrix,
symprec=symprec)
supercell = phono3py.get_supercell()
phono3py.generate_displacements(
distance=displacement_distance,
cutoff_pair_distance=cutoff_pair_distance,
is_plusminus=settings.get_is_plusminus_displacement(),
is_diagonal=settings.get_is_diagonal_displacement())
dds = phono3py.get_displacement_dataset()
if log_level:
print('')
print("Displacement distance: %s" % displacement_distance)
if output_filename is None:
filename = 'disp_fc3.yaml'
else:
filename = 'disp_fc3.' + output_filename + '.yaml'
num_disps, num_disp_files = write_disp_fc3_yaml(dds,
supercell,
filename=filename)
for i, dcell in enumerate(phono3py.get_supercells_with_displacements()):
if dcell is not None:
write_vasp('POSCAR-%05d' % (i + 1), dcell, direct=True)
if log_level:
print("Number of displacements: %d" % num_disps)
if cutoff_pair_distance is not None:
print("Cutoff distance for displacements: %s" %
cutoff_pair_distance)
print("Number of displacement supercell files created: %d" %
num_disp_files)
if phonon_supercell_matrix is not None:
phonon_dds = phono3py.get_phonon_displacement_dataset()
phonon_supercell = phono3py.get_phonon_supercell()
if output_filename is None:
filename = 'disp_fc2.yaml'
else:
filename = 'disp_fc2.' + output_filename + '.yaml'
num_disps = write_disp_fc2_yaml(phonon_dds,
phonon_supercell,
filename=filename)
for i, dcell in enumerate(
phono3py.get_phonon_supercells_with_displacements()):
write_vasp('POSCAR_FC2-%05d' % (i + 1), dcell, direct=True)
if log_level:
print("Number of displacements for special fc2: %d" % num_disps)
def create_phono3py_supercells(unitcell,
supercell_matrix,
phonon_supercell_matrix,
displacement_distance,
is_plusminus,
is_diagonal,
cutoff_pair_distance,
write_supercells_with_displacements,
optional_structure_file_information,
symprec,
interface_mode='vasp',
output_filename=None,
log_level=1):
if displacement_distance is None:
if interface_mode == 'pwscf':
distance = 0.06
else:
distance = 0.03
else:
distance = displacement_distance
phono3py = Phono3py(unitcell,
supercell_matrix,
phonon_supercell_matrix=phonon_supercell_matrix,
symprec=symprec)
supercell = phono3py.get_supercell()
phono3py.generate_displacements(distance=distance,
cutoff_pair_distance=cutoff_pair_distance,
is_plusminus=is_plusminus,
is_diagonal=is_diagonal)
dds = phono3py.get_displacement_dataset()
if log_level:
print('')
print("Displacement distance: %s" % distance)
if output_filename is None:
filename = 'disp_fc3.yaml'
else:
filename = 'disp_fc3.' + output_filename + '.yaml'
num_disps, num_disp_files = write_disp_fc3_yaml(dds,
supercell,
filename=filename)
cells_with_disps = phono3py.get_supercells_with_displacements()
if interface_mode == 'pwscf':
pp_filenames = optional_structure_file_information[1]
write_supercells_with_displacements(supercell,
cells_with_disps,
pp_filenames,
width=5)
else:
write_supercells_with_displacements(supercell,
cells_with_disps,
width=5)
if log_level:
print("Number of displacements: %d" % num_disps)
if cutoff_pair_distance is not None:
print("Cutoff distance for displacements: %s" %
cutoff_pair_distance)
print("Number of displacement supercell files created: %d" %
num_disp_files)
if phonon_supercell_matrix is not None:
phonon_dds = phono3py.get_phonon_displacement_dataset()
phonon_supercell = phono3py.get_phonon_supercell()
if output_filename is None:
filename = 'disp_fc2.yaml'
else:
filename = 'disp_fc2.' + output_filename + '.yaml'
num_disps = write_disp_fc2_yaml(phonon_dds,
phonon_supercell,
filename=filename)
cells_with_disps = phono3py.get_phonon_supercells_with_displacements()
if interface_mode == 'pwscf':
pp_filenames = optional_structure_file_information[1]
write_supercells_with_displacements(phonon_supercell,
cells_with_disps,
pp_filenames,
pre_filename="supercell_fc2",
width=5)
else:
write_supercells_with_displacements(phonon_supercell,
cells_with_disps,
pre_filename="POSCAR_FC2",
width=5)
if log_level:
print("Number of displacements for special fc2: %d" % num_disps)