# fc_calc = 'alm'
fc_calc = None
#
# g_max = 5.5
# g_min = -12.4
g_max = None
g_min = None
# f_max = 5.5
# f_min = -0.25
f_max = None
f_min = None
if nac:
from phonopy.interface.vasp import get_born_vasprunxml
born_chg, eps, _ = get_born_vasprunxml(
is_symmetry=False,
symmetrize_tensors=True,
)
from phonopy.interface.calculator import get_default_physical_units
nac_factor = get_default_physical_units('vasp')['nac_factor']
nac_params = {
'born': born_chg,
'dielectric': eps,
'factor': nac_factor,
# 'method':'wang',
}
else:
nac_params = None
from os import environ
environ['CUDA_VISIBLE_DEVICES'] = ''
from phonopy.interface import vasp
def set_nac_params_from_vasprun(self, vasprun_name: str) -> None:
born, epsilon, _, = get_born_vasprunxml(
vasprun_name,
primitive_matrix=np.eye(3),
supercell_matrix=self.supercell_matrix)
self.nac_params = {"born": born, "dielectric": epsilon}