WebPython Atoms.set_initial_magnetic_moments - 46 examples found. These are the top rated real world Python examples of ase.Atoms.set_initial_magnetic_moments extracted from open source projects. You can rate examples to help us improve the quality of examples. Programming Language: Python Namespace/Package Name: ase Class/Type: Atoms 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 …
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WebSource code for spgrep_modulation.modulation. """Modulation class.""" from __future__ import annotations from warnings import warn import numpy as np from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC from phonopy.phonon.degeneracy import degenerate_sets, get_eigenvectors from … WebFig. 1 (from fcp directly and plot with above code) Fig. 2 (force constant from fcp and use Phonopy command to plot) I cannot understand what results in so large difference after I check inout file, such as POSCAR, SPOSCAR, etc. small cause courts act
Different phonon dispersion when I use froceconstant from fcp …
Webclass PhonoBase: """ Base class for PhonoLAMMPS This class is not designed to be called directly. To use it make a subclass and implement the following methods ... Webself, cell: PhonopyAtoms, symprec=1e-5, is_symmetry=True, s2p_map=None ): """Init method. cell : PhonopyAtoms Crystal structure whose symmetry is analyzed. symprec : float, … Webdef phonopy_pre_process ( cell, supercell_matrix, displacement_distance ): cell = convert_atoms_to_phonopy ( cell) phonon = Phonopy ( cell, supercell_matrix, log_level=1) … somers family pizza