htesp.matdyn

Module to create input file to compute phonon dispersion at high-symmetry BZ path

Module Attributes

DEFAULT_MASS_FILE

default name of the atomic-mass scratch file written by the workflow layer

Functions

main([mpid, compound, prefix2, mass_file, argv])

Prepares input file for phonon band structure and eigenvectors.

matdyn_in([mpid, compound, prefix2, ...])

Prepares input file for phonon band structure and eigenvectors.
htesp.matdyn.DEFAULT_MASS_FILE = 'mass.dat'

default name of the atomic-mass scratch file written by the workflow layer

htesp.matdyn.matdyn_in(mpid=None, compound=None, prefix2=None, mass_file=None, argv=None)[source]

Prepares input file for phonon band structure and eigenvectors.

Parameters: - mpid (str): Materials ID. - compound (str): Chemical compound. - prefix2 (str): Prefix for file names.

Returns: Creates input file named matdyn-mpid-compound.in.

htesp.matdyn.main(mpid=None, compound=None, prefix2=None, mass_file=None, argv=None)

Prepares input file for phonon band structure and eigenvectors.

Parameters: - mpid (str): Materials ID. - compound (str): Chemical compound. - prefix2 (str): Prefix for file names.

Returns: Creates input file named matdyn-mpid-compound.in.