ELPH POT LATTICE - Revision history

Singraber at 08:09, 24 October 2025

2025-10-24T08:09:30Z

← Older revision		Revision as of 08:09, 24 October 2025
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	Once the electron-phonon potential [[Electron-phonon_potential_from_supercells\|has been computed in the supercell]], it needs to be mapped to the primitive cell.		Once the electron-phonon potential [[Electron-phonon_potential_from_supercells\|has been computed in the supercell]], it needs to be mapped to the primitive cell.
	This is done via {{~~TAGO~~\|ELPH_POT_GENERATE\|True}}.		This is done via {{TAG\|ELPH_POT_GENERATE\|True}}.
	By default, VASP performs the mapping for the primitive cell that is found by the symmetry routines and that is reported in the {{FILE\|OUTCAR}} file.		By default, VASP performs the mapping for the primitive cell that is found by the symmetry routines and that is reported in the {{FILE\|OUTCAR}} file.
	In cases where the primitive cell needs to be specified manually, {{TAG\|ELPH_POT_LATTICE}} can be used.		In cases where the primitive cell needs to be specified manually, {{TAG\|ELPH_POT_LATTICE}} can be used.

	{{~~TAGO~~\|ELPH_POT_LATTICE\|a1x a1y a1z a2x a2y a2z a3x a3y a3z}} specifies the three primitive lattice vectors <math>\mathbf{a}_1</math>, <math>\mathbf{a}_2</math> and <math>\mathbf{a}_3</math> in Cartesian coordinates.		{{TAG\|ELPH_POT_LATTICE\|a1x a1y a1z a2x a2y a2z a3x a3y a3z}} specifies the three primitive lattice vectors <math>\mathbf{a}_1</math>, <math>\mathbf{a}_2</math> and <math>\mathbf{a}_3</math> in Cartesian coordinates.
	These lattice vectors are then used to construct the primitive-cell information in the {{FILE\|phelel_params.hdf5}} file.		These lattice vectors are then used to construct the primitive-cell information in the {{FILE\|phelel_params.hdf5}} file.
	{{NB\|mind\|The supplied lattice vectors must span a valid primitive cell of the supercell or the code will exit with an error.}}		{{NB\|mind\|The supplied lattice vectors must span a valid primitive cell of the supercell or the code will exit with an error.}}

Mani: /* Related tags and articles */

2025-02-27T16:21:17Z

Mani: Add reference to CONTCAR_ELPH

2025-02-27T16:19:45Z

Add reference to CONTCAR_ELPH

← Older revision		Revision as of 16:19, 27 February 2025
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	Once the electron-phonon potential [[Electron-phonon_potential_from_supercells\|has been computed in the supercell]], it needs to be mapped to the primitive cell.		Once the electron-phonon potential [[Electron-phonon_potential_from_supercells\|has been computed in the supercell]], it needs to be mapped to the primitive cell.
	By default, VASP performs ~~this~~ mapping for the primitive cell that is found by the symmetry routines and reported in the {{FILE\|OUTCAR}} file.		This is done via {{TAGO\|ELPH_POT_GENERATE\|True}}.
			By default, VASP performs the mapping for the primitive cell that is found by the symmetry routines and that is reported in the {{FILE\|OUTCAR}} file.
	In cases where the primitive cell needs to be specified manually, {{TAG\|ELPH_POT_LATTICE}} can be used.		In cases where the primitive cell needs to be specified manually, {{TAG\|ELPH_POT_LATTICE}} can be used.

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	These lattice vectors are then used to construct the primitive-cell information in the {{FILE\|phelel_params.hdf5}} file.		These lattice vectors are then used to construct the primitive-cell information in the {{FILE\|phelel_params.hdf5}} file.
	{{NB\|mind\|The supplied lattice vectors must span a valid primitive cell of the supercell or the code will exit with an error.}}		{{NB\|mind\|The supplied lattice vectors must span a valid primitive cell of the supercell or the code will exit with an error.}}
	{{NB\|~~mind~~\|The ~~supplied lattice vectors must then~~ also be used as the ~~primitive-cell~~ {{FILE\|POSCAR}} for the electron-phonon calculation.}}		{{NB\|tip\|The primitive cell used for mapping is also written to the {{FILE\|CONTCAR_ELPH}} file, which can conveniently be used as the {{FILE\|POSCAR}} input for the subsequent electron-phonon calculation. This ensures that the primitive-cell calculation is consistent with the information in the {{FILE\|phelel_params.hdf5}} file.}}

	==Related tags and articles==		==Related tags and articles==
	{{TAG \| ELPH_POT_GENERATE}},		* {{TAG \| ELPH_POT_GENERATE}}
	{{TAG \| ELPH_POT_FFT_MESH}},		* {{TAG \| ELPH_POT_FFT_MESH}}
	{{FILE \| phelel_params.hdf5}}		* {{FILE \| phelel_params.hdf5}}
			* {{FILE \| CONTCAR_ELPH}}

	[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]		[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]

Mani: Add availability notice

2025-01-17T14:23:13Z

Add availability notice

← Older revision		Revision as of 14:23, 17 January 2025
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	Description: Allows specifying an alternative primitive cell for the mapping of the electron-phonon potential.		Description: Allows specifying an alternative primitive cell for the mapping of the electron-phonon potential.
			{{Available\|6.5.0}}

	----		----

Mani: Rephrase

2024-12-18T17:54:58Z

Rephrase

← Older revision		Revision as of 17:54, 18 December 2024
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	{{TAGDEF\|ELPH_POT_LATTICE\|[3x3 real]}}		{{TAGDEF\|ELPH_POT_LATTICE\|[3x3 real]}}

	Description: Allows specifying an alternative primitive cell ~~to which~~ the electron-phonon potential ~~is mapped to~~.		Description: Allows specifying an alternative primitive cell for the mapping of the electron-phonon potential.
	----		----

Mani: Create page

2024-12-18T17:46:08Z

Create page

New page

{{DISPLAYTITLE:ELPH_POT_LATTICE}}
{{TAGDEF|ELPH_POT_LATTICE|[3x3 real]}}

Description: Allows specifying an alternative primitive cell to which the electron-phonon potential is mapped to.
----

Once the electron-phonon potential [[Electron-phonon_potential_from_supercells|has been computed in the supercell]], it needs to be mapped to the primitive cell.
By default, VASP performs this mapping for the primitive cell that is found by the symmetry routines and reported in the {{FILE|OUTCAR}} file.
In cases where the primitive cell needs to be specified manually, {{TAG|ELPH_POT_LATTICE}} can be used.

{{TAGO|ELPH_POT_LATTICE|a1x a1y a1z a2x a2y a2z a3x a3y a3z}} specifies the three primitive lattice vectors <math>\mathbf{a}_1</math>, <math>\mathbf{a}_2</math> and <math>\mathbf{a}_3</math> in Cartesian coordinates.
These lattice vectors are then used to construct the primitive-cell information in the {{FILE|phelel_params.hdf5}} file.
{{NB|mind|The supplied lattice vectors must span a valid primitive cell of the supercell or the code will exit with an error.}}
{{NB|mind|The supplied lattice vectors must then also be used as the primitive-cell {{FILE|POSCAR}} for the electron-phonon calculation.}}

==Related tags and articles==
{{TAG | ELPH_POT_GENERATE}},
{{TAG | ELPH_POT_FFT_MESH}},
{{FILE | phelel_params.hdf5}}

[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]

← Older revision		Revision as of 16:21, 27 February 2025
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	* {{FILE \| phelel_params.hdf5}}		* {{FILE \| phelel_params.hdf5}}
	* {{FILE \| CONTCAR_ELPH}}		* {{FILE \| CONTCAR_ELPH}}
			* [[Electron-phonon potential from supercells]]

	[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]		[[Category:INCAR tag]][[Category:Electron-phonon_interactions]]