esta.externalBag.tools_AICON2
¶
Generate_kpoints(struct, kppa)
¶
Gererate KPOINTS file with desired grid resolution.
Parameters:
struct: pmg.core.structure object kppa: float The grid resolution in the reciprocal space, the unit is A-1.
get_highsympath(filename)
¶
Get the high symmetry path of phonon spectrum.
get_sym_eq_kpoints(struct, kpoint, cartesian=False, tol=0.01)
¶
Get the symmetry equivalent kpoints list
get_highsymweight(filename)
¶
Get the multiplicity of the high symmetry path.
extract_GV(filepath)
¶
Extract frequency and group velocity information.
extract_GrunP(filepath, nbands=9, npoints=255)
¶
Extract gruneisen parameters information.
calc_MGV(filepath, weight)
¶
Calculate branch velocity and frequency.
calc_MGP(filepath, weight)
¶
Calculate branch gruneisen parameters.
Get_GVD(filepath)
¶
This function is used for obtaining the Gruneisen parameter, group velocity and Debye temperature for kappa calculation, they are all four dimension including three acoustic branches and one "representive" optic branch.
calc_MFPS(Elem_tabl)
¶
Calculate mass fluctuation phonon scattering parameter.