CONTCAR ELPH: Difference between revisions
(Create page) |
(No difference)
|
Revision as of 13:45, 27 February 2025
The CONTCAR_ELPH file contains the structural information of the primitive cell required for electron-phonon calculations using many-body perturbation theory.
This file has the same format as the CONTCAR or POSCAR file.
It is typically generated alongside the phelel_params.hdf5 file by setting ELPH_POT_GENERATE = True.
The CONTCAR_ELPH file can be renamed and used as the POSCAR input for a subsequent electron-phonon calculation in the primitive cell.