def write_unitcell_POSCAR(self, filename='POSCAR'):
"""
Write unit cell in VASP POSCAR type file
:param filename: POSCAR file name (Default: POSCAR)
"""
poscar_txt = generate_VASP_structure(self._structure)
with open(filename, mode='w') as f:
f.write(poscar_txt)
# print(output)
os.unlink(tinker_input_file.name)
os.unlink(tinker_key_file.name)
forces = parse_tinker_forces(output) * unit_factors[self.units]
return forces
if __name__ == '__main__':
structure = get_structure_from_txyz('structure_wrap_min.txyz', 'structure.key')
print(structure)
print(structure.get_connectivity())
print(generate_VASP_structure(structure))
print(structure.get_scaled_positions())
print(structure.get_chemical_symbols())
phonon = get_phonon(structure,
setup_forces=False,
super_cell_phonon=[[2, 0, 0], [0, 2, 0], [0, 0, 2]],
NAC=False,
symmetrize=True)
phonon.get_displacement_dataset()
phonon.generate_displacements(distance=0.0001)
cells_with_disp = phonon.get_supercells_with_displacements()
print(cells_with_disp[0])
print(generate_VASP_structure(cells_with_disp[0]))
