CONTCAR ELPH: Difference between revisions
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The {{TAG|CONTCAR_ELPH}} file contains the structural information of the primitive cell required for electron-phonon calculations using [[:Category:Electron-phonon_interactions#Many-body_perturbation_theory | many-body perturbation theory]]. | The {{TAG|CONTCAR_ELPH}} file contains the structural information of the primitive cell required for electron-phonon calculations using [[:Category:Electron-phonon_interactions#Many-body_perturbation_theory | many-body perturbation theory]]. | ||
{{Available|6.5.1}} | |||
This file has the same format as the {{FILE|CONTCAR}} or {{FILE|POSCAR}} file. | This file has the same format as the {{FILE|CONTCAR}} or {{FILE|POSCAR}} file. | ||
Revision as of 16:14, 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.
| Mind: Available as of VASP 6.5.1 |
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.