CONTCAR ELPH: Difference between revisions
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The {{TAG|CONTCAR_ELPH}} file contains the structural information of the primitive cell required for | The {{TAG|CONTCAR_ELPH}} file is an output file of a [[Electron-phonon potential from supercells|supercell calculation]] that contains the structural information of the primitive cell required for [[:Category:Electron-phonon_interactions#Many-body_perturbation_theory|electron-phonon calculations using many-body perturbation theory]]. | ||
{{Available|6.5.1}} | {{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. | ||
It is typically generated alongside the {{FILE|phelel_params.hdf5}} file by setting {{TAGO|ELPH_POT_GENERATE|True}}. | It is typically generated alongside the {{FILE|phelel_params.hdf5}} file by setting {{TAGO|ELPH_POT_GENERATE|True}}. | ||
The {{TAG|CONTCAR_ELPH}} file can be renamed and used as the {{FILE|POSCAR}} input for a subsequent electron-phonon calculation in the primitive cell. | The {{TAG|CONTCAR_ELPH}} file can be renamed and used as the {{FILE|POSCAR}} input for a subsequent electron-phonon calculation in the primitive cell, e.g. [[Bandgap renormalization due to electron-phonon coupling|band-structure renormalization]] or [[Transport coefficients including electron-phonon scattering|transport coefficients including electron-phonon scattering]]. | ||
== Related tags and articles == | == Related tags and articles == | ||
Latest revision as of 10:53, 28 February 2025
The CONTCAR_ELPH file is an output file of a supercell calculation that 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, e.g. band-structure renormalization or transport coefficients including electron-phonon scattering.