def setUp(self):
filename = os.path.join(data_dir, "..", "POSCAR_NaCl")
force_sets_filename = os.path.join(data_dir, "..", "FORCE_SETS_NaCl")
born_filename = os.path.join(data_dir, "..", "BORN_NaCl")
self.ph = phonopy.load(unitcell_filename=filename,
supercell_matrix=[2, 2, 2],
calculator='vasp',
force_sets_filename=force_sets_filename,
is_compact_fc=False)
self.ph_nac = phonopy.load(unitcell_filename=filename,
supercell_matrix=[2, 2, 2],
calculator='vasp',
force_sets_filename=force_sets_filename,
born_filename=born_filename,
is_compact_fc=False)
def __init__(self,
phonopy_disp,
force_sets,
pa='auto',
symprec=1e-4,
escale='meV'):
self.cell = phonopy.load(phonopy_disp, primitive_matrix=pa)
# can we get the primitive matrix here?
self.phonon = phonopy.Phonopy(
self.cell.unitcell,
self.cell.supercell_matrix,
primitive_matrix=self.cell.primitive_matrix,
symprec=symprec)
self.phonon.dataset = phonopy.file_IO.parse_FORCE_SETS(
filename=force_sets)
self.phonon.produce_force_constants()
if escale == 'meV':
self.scale = THzToEv * 1000
elif escale == 'THz':
self.scale = 1
self.path = None
self.labels = None
self.are_bands_computed = False
self.are_neutron_bands_computed = False
self.nions = len(self.phonon.primitive.symbols)
def dump_phonopy(pk):
n = load_node(pk)
unitcell = n.inputs.structure.get_ase()
smat = n.outputs.phonon_setting_info['supercell_matrix']
ph = phonopy.load(unitcell=unitcell,
supercell_matrix=smat,
primitive_matrix='auto')
force_sets = n.outputs.force_sets.get_array('force_sets')
dataset = n.outputs.phonon_setting_info['displacement_dataset']
ph.dataset = dataset
ph.forces = force_sets
if 'nac_params' in n.outputs:
borns = n.outputs.nac_params.get_array('born_charges')
epsilon = n.outputs.nac_params.get_array('epsilon')
nac_params = {'born': borns,
'factor': 14.399652,
'dielectric': epsilon}
ph.nac_params = nac_params
settings = {'force_sets': True,
'displacements': True,
'force_constants': False,
'born_effective_charge': True,
'dielectric_constant': True}
# phonopy-params.yaml is written out.
ph.save(settings=settings)
print("phonopy_params.yaml was made for PK=%d" % pk)
def plot_phonon(kpath,
path='./',
yaml_fname='phonopy_params.yaml',
color='blue',
unit="cm^-1"):
phonon = load(phonopy_yaml=os.path.join(path, ))
cell = phonon._primitive.cell
kpts, xs, xs_special, names = kpath(cell, npoints=300, path=kpath)
phonon.symmetrize_force_constants()
#phonon.symmetrize_force_constants_by_space_group()
phonon.set_qpoints_phonon(kpts, is_eigenvectors=True)
#phonon.symmetrize_force_constants()
freqs, eigvecs = phonon.get_qpoints_phonon()
#print(freqs)
#print(eigvecs.shape)
#print(eigvecs[9,-1,:])
#weight=np.zeros_like(freqs)
#for ki in range(freqs.shape[0]):
# for i in range(freqs.shape[1]):
# weight[ki,i]=np.linalg.norm(eigvecs[ki,i,-3:])
for i in range(freqs.shape[1]):
plt.plot(xs,
freqs[:, i] * 33.356,
color=color,
linewidth=1.3,
alpha=0.8)
#plt.plot(xs, freqs[:, i]*33.356/8.065,color=color,linewidth=1.3,alpha=0.8)
#plt.scatter(x, freqs[:, i]*33.356,s=weight[:,i]*10,color='blue',alpha=0.3)
plt.xlim(xs[0], xs[-1])
for x in xs_special:
plt.axvline(x, color='gray', alpha=0.7)
plt.xticks(xs_special, names)
plt.ylabel('Frequency (cm$^{-1}$)')
plt.show()
def run_phonon():
phonon = phonopy.load(supercell_matrix=[2, 2, 2],
primitive_matrix='auto',
unitcell_filename="POSCAR_unitcell",
force_constants_filename="FORCE_CONSTANTS")
phonon.set_mesh([20, 20, 20])
path = [[0, 0, 0], [2 / 3, 1 / 3, 0]]
labels = ['$\\Gamma$', 'K']
qpoints, connections = get_band_qpoints_and_path_connections(path,
npoints=51)
phonon.run_band_structure(qpoints,
path_connections=connections,
labels=labels,
with_eigenvectors=True)
phonon.set_total_DOS()
phonon.set_thermal_properties()
pp = {
'band': phonon.get_band_structure_dict(),
'freq_eigvecs': phonon.get_frequencies_with_eigenvectors(path[0]),
'dos': phonon.get_total_dos_dict(),
'therm': phonon.get_thermal_properties_dict()
}
with open('pp.pkl', 'wb') as f:
pickle.dump(pp, f)
def ph_tipn3() -> Phonopy:
"""Return Phonopy class instance of anataze TiPN3 4x2x1."""
yaml_filename = os.path.join(current_dir, "phonopy_params_TiPN3.yaml.xz")
return phonopy.load(yaml_filename,
is_compact_fc=False,
log_level=1,
produce_fc=True)
def cmpt_vasp(jdata, conf_dir, opt):
fp_params = jdata['vasp_params']
ecut = fp_params['ecut']
ediff = fp_params['ediff']
npar = fp_params['npar']
kpar = fp_params['kpar']
kspacing = fp_params['kspacing']
kgamma = fp_params['kgamma']
supercell_matrix = jdata['supercell_matrix']
conf_path = os.path.abspath(conf_dir)
task_path = re.sub('confs', global_task_name, conf_path)
task_path = os.path.join(task_path, 'vasp-k%.2f' % kspacing)
cwd = os.getcwd()
os.chdir(task_path)
if os.path.isfile('vasprun.xml'):
os.system('phonopy --fc vasprun.xml')
os.system(
'phonopy --dim="%d %d %d" -c POSCAR-unitcell band.conf' %
(supercell_matrix[0], supercell_matrix[1], supercell_matrix[2]))
else:
print('vasprun.xml No such file')
if opt == 'Y':
ph = phonopy.load(supercell_matrix=supercell_matrix,
primitive_matrix='auto',
unitcell_filename="POSCAR-unitcell",
force_constants_filename='FORCE_CONSTANTS')
ph.auto_band_structure(plot=True).show()
def ph_zr3n4() -> Phonopy:
"""Return Phonopy class instance of anataze Zr3N4 1x1x1."""
yaml_filename = os.path.join(current_dir, "phonopy_params_Zr3N4.yaml")
return phonopy.load(yaml_filename,
is_compact_fc=False,
log_level=1,
produce_fc=True)
def cmpt_deepmd_lammps(jdata, conf_dir, opt):
deepmd_model_dir = jdata['deepmd_model_dir']
deepmd_type_map = jdata['deepmd_type_map']
ntypes = len(deepmd_type_map)
deepmd_model_dir = os.path.abspath(deepmd_model_dir)
deepmd_models = glob.glob(os.path.join(deepmd_model_dir, '*pb'))
supercell_matrix = jdata['supercell_matrix']
conf_path = os.path.abspath(conf_dir)
task_path = re.sub('confs', global_task_name, conf_path)
task_path = os.path.join(task_path, 'deepmd')
os.chdir(task_path)
if os.path.isfile('FORCE_CONSTANTS'):
os.system(
'phonopy --dim="%d %d %d" -c POSCAR-unitcell band.conf' %
(supercell_matrix[0], supercell_matrix[1], supercell_matrix[2]))
else:
print('FORCE_CONSTANTS No such file')
if opt == 'Y':
ph = phonopy.load(supercell_matrix=supercell_matrix,
primitive_matrix='auto',
unitcell_filename="POSCAR-unitcell",
force_constants_filename='FORCE_CONSTANTS')
ph.auto_band_structure(plot=True).show()
def save_ifc_and_show_phonon(
fname='phonopy_params.yaml',
ifc_fname='ifc.nc',
kmesh=[3, 3, 3],
assure_ASR=True,
knames=['$\\Gamma$', 'M', 'A', 'Z', 'R', 'M', '$\\Gamma$', 'Z'],
kvectors=np.array([[0., 0., 0.], [0.5, 0.5, 0.], [0.5, 0.5, 0.5],
[0., 0., 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0],
[0, 0, 0], [0.0, 0.0, 0.5]]),
):
phonon = load(phonopy_yaml=fname)
phon = PhonopyWrapper(phonon, mode='ifc')
ax = phon.plot_band(color='blue', kvectors=kvectors, knames=knames)
phon.save_ifc(fname=ifc_fname,
kmesh=kmesh,
eval_modify_function=None,
assure_ASR=assure_ASR)
Rpts, HR = phon.get_ifc(kmesh=kmesh,
eval_modify_function=None,
assure_ASR=assure_ASR)
ifc = IFC(phon.atoms, Rpts, HR)
ifc.plot_band(ax=ax, color='red', kvectors=kvectors, knames=knames)
plt.ylabel("FC (eV/$\AA^2$) ")
plt.show()
def generate_modulations(self):
'''Generate the modulations.'''
print('Generating modulated structures...')
phonon = phonopy.load(self.phonopy_yaml)
Na = 3
print('WARNING Na is hard coded')
# [q-point, band index (int), amplitude (float), phase (float)]
qpt = [0., 0., 0.] # Note: fix qpt
A_list = np.asarray(self.amplitude_list) * np.sqrt(Na)
phonon_modes = [[qpt, self.nmode - 1, A, 0.0] for A in A_list]
dim = [1, 1, 1]
phonon.set_modulations(dim, phonon_modes)
phonon.write_yaml_modulations()
phonon.write_modulations()
# Go into MPOSCAR and correct header and mode to relevant directories...
os.system('mkdir {}'.format(self.dirname))
os.system('mkdir {}/structures'.format(self.dirname))
os.system('sed -i "s/ 1.0/ 0.529177/g" MPOSCAR*')
os.system('mv modulation.yaml {}/structures'.format(self.dirname))
for i in range(self.num_of_modulations):
os.system('mv MPOSCAR-{:03d} {}/structures/POSCAR-{:03d}'.format(
i + 1, self.dirname, i + 1))
os.system('mv MPOSCAR* {}/structures'.format(self.dirname))
def get_random_displacements(structure, number_of_snapshots, temperature,
**data):
displacements = []
forces = []
energies = []
for i in range(len(data) // 2):
forces.append(data['forces_%d' % (i + 1)].get_array('force_sets'))
if 'energies' in data['forces_%d' % (i + 1)].get_arraynames():
energies.append(data['forces_%d' % (i + 1)].get_array('energies'))
phonon_setting_info = data['ph_info_%d' % (i + 1)]
dataset = phonon_setting_info['displacement_dataset']
disps, _ = get_displacements_and_forces(dataset)
displacements.append(disps)
d = np.concatenate(displacements, axis=0)
f = np.concatenate(forces, axis=0)
idx = None
if len(energies) == len(forces) and 'include_ratio' in data:
all_energies = np.concatenate(energies)
if len(all_energies) == len(f):
ratio = data['include_ratio'].value
if 0 < ratio and ratio < 1:
num_include = int(np.ceil(ratio * len(all_energies)))
if num_include > len(all_energies):
num_include = len(all_energies)
idx = np.argsort(all_energies)[:num_include]
d = d[idx]
f = f[idx]
phonon_setting_info = data['ph_info_1']
smat = phonon_setting_info['supercell_matrix']
ph = phonopy.load(unitcell=phonopy_atoms_from_structure(structure),
supercell_matrix=smat,
primitive_matrix='auto')
ph.dataset = {'displacements': d, 'forces': f}
ph.produce_force_constants(fc_calculator='alm')
_modify_force_constants(ph)
if 'random_seed' in data:
_random_seed = data['random_seed'].value
else:
_random_seed = None
ph.generate_displacements(number_of_snapshots=number_of_snapshots.value,
random_seed=_random_seed,
temperature=temperature.value)
ret_dict = {'displacement_dataset': Dict(dict=ph.dataset)}
if idx is not None:
array = DataFactory('array')()
array.set_array('supercell_energies', all_energies)
array.set_array('included_supercell_indices', idx)
ret_dict['supercell_energies'] = array
return ret_dict
def ph_nacl_gruneisen() -> Tuple[Phonopy, Phonopy, Phonopy]:
"""Return Phonopy class instances of NaCl 2x2x2 at three volumes."""
ph0 = phonopy.load(
os.path.join(current_dir, "phonopy_params_NaCl-1.00.yaml.xz"),
log_level=1,
produce_fc=True,
)
ph_minus = phonopy.load(
os.path.join(current_dir, "phonopy_params_NaCl-0.995.yaml.xz"),
log_level=1,
produce_fc=True,
)
ph_plus = phonopy.load(
os.path.join(current_dir, "phonopy_params_NaCl-1.005.yaml.xz"),
log_level=1,
produce_fc=True,
)
return ph0, ph_minus, ph_plus
def _get_phonon(self):
phonon = phonopy.load(
[[2, 0, 0], [0, 2, 0], [0, 0, 2]],
primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]],
unitcell_filename=os.path.join(data_dir, "..", "POSCAR_NaCl"),
force_sets_filename=os.path.join(data_dir, "..",
"FORCE_SETS_NaCl"),
born_filename=os.path.join(data_dir, "..", "BORN_NaCl"))
return phonon
def ph_nacl_nonac():
yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml")
force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl")
return phonopy.load(yaml_filename,
force_sets_filename=force_sets_filename,
is_nac=False,
is_compact_fc=False,
log_level=1,
produce_fc=True)
def ph_si() -> Phonopy:
"""Return Phonopy class instance of Si-prim 2x2x2."""
yaml_filename = os.path.join(current_dir, "phonopy_params_Si.yaml")
return phonopy.load(
yaml_filename,
is_compact_fc=False,
log_level=1,
produce_fc=True,
)
def si_pbesol_iterha_111():
"""Return Phono3py instance of Si 1x1x1.
* with symmetry
* no fc
"""
yaml_filename = os.path.join(current_dir,
"phonopy_params-Si111-iterha.yaml.gz")
return phonopy.load(yaml_filename, log_level=1, produce_fc=False)
def _build_phonopy_object_vasp(self):
cwd = os.getcwd()
os.chdir(os.path.dirname(self.mainfile))
try:
phonopy_obj = phonopy.load(self.mainfile)
finally:
os.chdir(cwd)
self._phonopy_obj = phonopy_obj
def get_phonon_from_phonopy_params(phonopy_yaml: str) -> Phonopy:
"""
Get phonon from phonopy_params.yaml.
Args:
phonopy_yaml: Phonopy phonopy_params.yaml file.
"""
phonon = phonopy.load(phonopy_yaml=phonopy_yaml)
return phonon
def ph_tio2():
yaml_filename = os.path.join(current_dir, "phonopy_disp_TiO2.yaml")
force_sets_filename = os.path.join(current_dir, "FORCE_SETS_TiO2")
born_filename = os.path.join(current_dir, "BORN_TiO2")
return phonopy.load(yaml_filename,
force_sets_filename=force_sets_filename,
born_filename=born_filename,
is_compact_fc=False,
log_level=1,
produce_fc=True)
def ph_nacl_nofcsym():
yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml")
force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl")
born_filename = os.path.join(current_dir, "BORN_NaCl")
return phonopy.load(yaml_filename,
force_sets_filename=force_sets_filename,
born_filename=born_filename,
symmetrize_fc=False,
log_level=1,
produce_fc=True)
def _get_phonon(self):
phonon = phonopy.load(
supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]],
primitive_matrix=[[0, 0.5, 0.5],
[0.5, 0, 0.5],
[0.5, 0.5, 0]],
unitcell_filename=os.path.join(data_dir, "..", "POSCAR_NaCl"),
force_sets_filename=os.path.join(data_dir, "..",
"FORCE_SETS_NaCl"),
born_filename=os.path.join(data_dir, "..", "BORN_NaCl"))
return phonon
def _get_phonon(self):
filename_cell = os.path.join(data_dir, "..", "POSCAR_NaCl")
filename_forces = os.path.join(data_dir, "..", "FORCE_SETS_NaCl")
filename_born = os.path.join(data_dir, "..", "BORN_NaCl")
phonon = load(supercell_matrix=[2, 2, 2],
primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5],
[0.5, 0.5, 0]],
unitcell_filename=filename_cell,
force_sets_filename=filename_forces,
born_filename=filename_born)
phonon.symmetrize_force_constants()
return phonon
def ph_nacl_nonac_compact_fc() -> Phonopy:
"""Return Phonopy class instance of NaCl 2x2x2 without NAC with compact fc2."""
yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml")
force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl")
return phonopy.load(
yaml_filename,
force_sets_filename=force_sets_filename,
is_nac=False,
is_compact_fc=True,
log_level=1,
produce_fc=True,
)
def postprocess():
# os.system('phonolammps in.graphene --dim 2 2 2 -c POSCAR_unitcell')
phonon = phonopy.load(supercell_matrix=[2, 2, 2],
primitive_matrix='auto',
unitcell_filename="POSCAR_unitcell",
force_constants_filename="FORCE_CONSTANTS")
from phonopy.phonon.band_structure import get_band_qpoints_and_path_connections
phonon.set_mesh([20, 20, 20])
path = [[0, 0, 0], [0.5, 0.5, 0]]
labels = ["$\\Gamma$", "K"]
qpoints, connections = get_band_qpoints_and_path_connections(path,
npoints=51)
phonon.run_band_structure(qpoints,
path_connections=connections,
labels=labels)
phonon.plot_band_structure() # .savefig('band.png')
print(dir(phonon))
def myband():
d = phonon.get_band_structure_dict()
q = d['qpoints']
freq = d['frequencies']
fig, ax = plt.subplots(nrows=1, ncols=1, figsize=(6, 3))
print(len(q))
x = q[-1]
y = freq[-1]
print(x)
print(y)
print('*' * 50)
for i in range(y.shape[1]):
ax.plot(x, y[:, i], color='blue')
plt.savefig('myband.png')
os.system('rsub myband.png')
myband()
# phonon.auto_band_structure(plot=True).savefig('band.png')
# print(phonon.get_mesh_dict())
# phonon.set_total_DOS()
# phonon.plot_total_DOS().show()
phonon.set_thermal_properties()
tp_dict = phonon.get_thermal_properties_dict()
with open('tp.pkl', 'wb') as f:
pickle.dump(tp_dict, f)
phonon.plot_thermal_properties().savefig('therm_cmd.png')
def run_task(self, fw_spec):
create_FORCE_CONSTANTS("vasprun.xml", False, 1)
(Keylist, Coordslist, prims,
transmat) = get_highsympath("POSCAR-unitcell")
phonon = phonopy.load(supercell_matrix=self.get("supercell"),
primitive_matrix=transmat,
unitcell_filename="POSCAR-unitcell",
calculator="vasp",
is_nac=False,
force_constants_filename="FORCE_CONSTANTS")
points = get_band_qpoints([np.array(Coordslist)], 51)
phonon.run_band_structure(points, with_group_velocities=True)
phonon.write_yaml_band_structure()
def _get_phonon(self):
filename_cell = os.path.join(data_dir, "..", "POSCAR_NaCl")
filename_forces = os.path.join(data_dir, "..", "FORCE_SETS_NaCl")
filename_born = os.path.join(data_dir, "..", "BORN_NaCl")
phonon = load(supercell_matrix=[2, 2, 2],
primitive_matrix=[[0, 0.5, 0.5],
[0.5, 0, 0.5],
[0.5, 0.5, 0]],
unitcell_filename=filename_cell,
force_sets_filename=filename_forces,
born_filename=filename_born)
phonon.symmetrize_force_constants()
return phonon
def ph_tio2() -> Phonopy:
"""Return Phonopy class instance of anataze TiO2 3x3x1."""
yaml_filename = os.path.join(current_dir, "phonopy_disp_TiO2.yaml")
force_sets_filename = os.path.join(current_dir, "FORCE_SETS_TiO2")
born_filename = os.path.join(current_dir, "BORN_TiO2")
return phonopy.load(
yaml_filename,
force_sets_filename=force_sets_filename,
born_filename=born_filename,
is_compact_fc=False,
log_level=1,
produce_fc=True,
)
def ph_nacl_nofcsym() -> Phonopy:
"""Return Phonopy class instance of NaCl 2x2x2 without symmetrizing fc2."""
yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml")
force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl")
born_filename = os.path.join(current_dir, "BORN_NaCl")
return phonopy.load(
yaml_filename,
force_sets_filename=force_sets_filename,
born_filename=born_filename,
symmetrize_fc=False,
log_level=1,
produce_fc=True,
)
def __init__(self, phonon=None, *argv, **kwargs):
"""
Parameters:
========================================
folder: folder of siesta calculation
fdf_file: siesta input filename
"""
try:
import phonopy
except ImportError:
raise ImportError("phonopy is needed. Do you have phonopy installed?")
if phonon is None:
phonon=phonopy.load(*argv, **kwargs)
self.model = PhonopyWrapper(phonon)
def main(scf_name, fc_name, grid):
primcell_filename = scf_name
q2r_filename = fc_name
cell, _ = read_pwscf(primcell_filename)
q2r = PH_Q2R(q2r_filename)
q2r.run(cell)
q2r.write_force_constants()
phonon = phonopy.load(supercell_matrix=grid,
calculator='qe',
unitcell=cell,
force_constants_filename="force_constants.hdf5")
phonon.save(settings={'force_constants': True})
freq, evec = phonon.get_frequencies_with_eigenvectors([0., 0., 0.])
def run_phonopy(self, params, data):
print(
'\n\tWARNING: This doesnt work right with PHONOPY yet. The structure factors are bad.\n'
)
import phonopy
from phonopy.phonon.band_structure import get_band_qpoints_and_path_connections
phonon = phonopy.load(unitcell_filename=params.poscar,
supercell_matrix=params.supercell,
primitive_matrix=params.primitive_matrix,
force_sets_filename=params.force_sets_filename)
phonon.run_band_structure([list(params.qpoints)],
with_eigenvectors=True)
self.phonopy_output = phonon.get_band_structure_dict()
data.num_Qpoints = params.num_Qpoints
data.num_bands = params.num_atoms * 3
data.qpoints = {}
data.Qpoints = {}
data.cart_Qpoints = {}
data.frequencies = {}
data.eigenvectors = {}
data.cart_eigenvectors = {}
for i in range(data.num_Qpoints):
data.frequencies[f'{i}'] = self.phonopy_output['frequencies'][0][
i] * constants.thz2mev
data.eigenvectors[f'{i}'] = self.phonopy_output['eigenvectors'][0][
i]
data.cart_eigenvectors[f'{i}'] = np.copy(data.eigenvectors[f'{i}'])
data.qpoints[f'{i}'] = self.phonopy_output['qpoints'][0][i]
for b in range(data.num_bands):
for j in range(params.num_atoms):
data.cart_eigenvectors[f'{i}'][
b, j] = data.cart_eigenvectors[f'{i}'][b, j] / np.sqrt(
params.masses[f'{j}'])
data.cart_eigenvectors[f'{i}'][
b, j] = data.cart_eigenvectors[f'{i}'][b, j] * np.exp(
1j * np.dot(data.qpoints[f'{i}'],
params.cart_positions[j, :]))
data.Qpoints[f'{i}'] = params.Qpoints[i, :]
data.cart_Qpoints[f'{i}'] = np.matmul(
params.reciprocal_lattice_vectors, data.Qpoints[f'{i}'])
import phonopy
from phonopy.phonon.band_structure import get_band_qpoints
phonon = phonopy.load([[2, 0, 0], [0, 2, 0], [0, 0, 2]],
primitive_matrix=[[0, 0.5, 0.5],
[0.5, 0, 0.5],
[0.5, 0.5, 0]],
unitcell_filename="POSCAR",
force_sets_filename="FORCE_SETS",
born_filename="BORN")
points = get_band_qpoints(
[[[0.5, 0, 0.5], [0, 0, 0], [0.5, 0.5, 0.5], [0.5, 0.25, 0.75]]], 51)
phonon.set_band_structure(points)
phonon.plot_band_structure(labels=['X', '$\Gamma$', 'L', 'W']).show()