CONTCAR ELPH - Revision history

Singraber at 08:10, 24 October 2025

2025-10-24T08:10:59Z

← Older revision		Revision as of 08:10, 24 October 2025
Line 3:		Line 3:

	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 {{TAG\|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, 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]].		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]].

Huebsch at 10:53, 28 February 2025

2025-02-28T10:53:16Z

← Older revision		Revision as of 10:53, 28 February 2025
Line 1:		Line 1:
	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 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 ==

Mani: Add availability notice

2025-02-27T16:14:24Z

Add availability notice

← Older revision		Revision as of 16:14, 27 February 2025
Line 1:		Line 1:
	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.

Mani: Create page

2025-02-27T13:45:39Z

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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]].

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}}.
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.

== Related tags and articles ==
* {{TAG | CONTCAR}}
* {{TAG | POSCAR}}
* {{TAG | ELPH_POT_GENERATE}}
* {{TAG | ELPH_POT_LATTICE}}

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[[Category:Files]][[Category:Output files]]