Weblist of PhonopyAtoms get_high_symmetry_modulated_supercells(frequency_index: int, maximal_displacement: float = 0.11) → list[phonopy.structure.atoms.PhonopyAtoms] [source] Return modulated cells corresponding to one-dimensional order-parameter directions of an isotropy subgroup. Parameters Web(Unit cell in PhonopyAtoms, optional_structure_info in tuple) The optional_structure_info is given by a tuple. The first element of: it is the unit cell file name for which the unit cell data are read, and the rest is dependent on calculator interface. """ if interface_mode == "phonopy_yaml": if phonopy_yaml_cls is None:
phonopy/cells.py at develop · phonopy/phonopy · GitHub
WebPhonotrauma can manifest a number of different ways: Vocal nodules (callouses) are superficial lesions on the lining of the vocal cords and usually occur in the middle of both … WebThese are the top rated real world Python examples of pymatgen.io.vasp.inputs.Poscar.write_file extracted from open source projects. You can rate examples to help us improve the quality of examples. Programming Language: Python Namespace/Package Name: pymatgen.io.vasp.inputs Class/Type: Poscar … the overlord findom
Python Phonopy.set_force_constants方法代码示例 - 纯净天空
WebHere are the examples of the python api phonopy.interface.calculator.read_crystal_structure taken from open source projects. By voting up you can indicate which examples are most useful and appropriate. Webphonopy_atoms = PhonopyAtoms (cell (), positions=mol.atom_coords ()) phonon = Phonopy (phonopy_atoms, [ [2,0,0], [0,2,0], [0,0,2]]) force_constants = phonon.get_force_constants () … WebSep 25, 2016 · In [1]: In [1]: import os import warnings import numpy as np import pymatgen.core as pmg from phonopy import Phonopy from phonopy.structure.atoms … the overlook restaurant hawley