ELPH POT GENERATE - Revision history

Singraber at 08:09, 24 October 2025

2025-10-24T08:09:16Z

← Older revision		Revision as of 08:09, 24 October 2025
Line 7:		Line 7:

	Performing electron-phonon calculations using [[:Category:Electron-phonon_interactions#Many-body_perturbation_theory \| many-body perturbation theory]] requires as input a {{FILE\|phelel_params.hdf5}} file.		Performing electron-phonon calculations using [[:Category:Electron-phonon_interactions#Many-body_perturbation_theory \| many-body perturbation theory]] requires as input a {{FILE\|phelel_params.hdf5}} file.
	Setting {{~~TAGO~~\|ELPH_POT_GENERATE\|True}} provides a way to generate the {{FILE\|phelel_params.hdf5}} file directly in VASP by [[Electron-phonon_potential_from_supercells \| computing the electron-phonon potential]].		Setting {{TAG\|ELPH_POT_GENERATE\|True}} provides a way to generate the {{FILE\|phelel_params.hdf5}} file directly in VASP by [[Electron-phonon_potential_from_supercells \| computing the electron-phonon potential]].
	This is accomplished by using finite atomic displacements in a supercell.		This is accomplished by using finite atomic displacements in a supercell.
	Therefore, in addition to setting {{~~TAGO~~\|ELPH_POT_GENERATE\|True}}, it is necessary to set {{~~TAGO~~\|IBRION\|6}} to activate the finite-difference routines.		Therefore, in addition to setting {{TAG\|ELPH_POT_GENERATE\|True}}, it is necessary to set {{TAG\|IBRION\|6}} to activate the finite-difference routines.
	{{NB\|mind\|We currently do not support all symmetry operations when considering the atomic displacements for {{~~TAGO~~\|ELPH_POT_GENERATE\|True}}. Therefore, more atomic displacements are generated compared to typical finite-difference calculations using {{~~TAGO~~\|IBRION\|6}}.}}		{{NB\|mind\|We currently do not support all symmetry operations when considering the atomic displacements for {{TAG\|ELPH_POT_GENERATE\|True}}. Therefore, more atomic displacements are generated compared to typical finite-difference calculations using {{TAG\|IBRION\|6}}.}}

	When {{~~TAGO~~\|ELPH_POT_GENERATE\|True}}, VASP will additionally produce the {{FILE\|CONTCAR_ELPH}} file.		When {{TAG\|ELPH_POT_GENERATE\|True}}, VASP will additionally produce the {{FILE\|CONTCAR_ELPH}} file.
	This file contains the primitive-cell crystal structure in the {{FILE\|POSCAR}} format and can directly be used as input for the subsequent electron-phonon calculation.		This file contains the primitive-cell crystal structure in the {{FILE\|POSCAR}} format and can directly be used as input for the subsequent electron-phonon calculation.
	The primitive cell is automatically determined by VASP during the supercell calculation, but can optionally be specified via the {{TAG\|ELPH_POT_LATTICE}} tag.		The primitive cell is automatically determined by VASP during the supercell calculation, but can optionally be specified via the {{TAG\|ELPH_POT_LATTICE}} tag.

Mani: Move output information from how-to to INCAR tag page

2025-02-28T11:13:24Z

Move output information from how-to to INCAR tag page

@@ Line 21: / Line 21: @@
 This should produce an FFT mesh for the electron-phonon potential that is compatible with the FFT mesh used in a primitive-cell calculation at the same {{TAG|ENCUT}}.
 {{NB|tip|The {{TAG|PREC}} {{FILE|INCAR}} tag influences the size of the FFT mesh. Therefore, it is recommended to choose the same {{TAG|PREC}} for both the supercell as well as the primitive-cell calculation.}}
 ==Related tags and articles==

Huebsch at 10:46, 28 February 2025

2025-02-28T10:46:53Z

← Older revision		Revision as of 10:46, 28 February 2025
Line 21:		Line 21:
	This should produce an FFT mesh for the electron-phonon potential that is compatible with the FFT mesh used in a primitive-cell calculation at the same {{TAG\|ENCUT}}.		This should produce an FFT mesh for the electron-phonon potential that is compatible with the FFT mesh used in a primitive-cell calculation at the same {{TAG\|ENCUT}}.
	{{NB\|tip\|The {{TAG\|PREC}} {{FILE\|INCAR}} tag influences the size of the FFT mesh. Therefore, it is recommended to choose the same {{TAG\|PREC}} for both the supercell as well as the primitive-cell calculation.}}		{{NB\|tip\|The {{TAG\|PREC}} {{FILE\|INCAR}} tag influences the size of the FFT mesh. Therefore, it is recommended to choose the same {{TAG\|PREC}} for both the supercell as well as the primitive-cell calculation.}}


	==Related tags and articles==		==Related tags and articles==

Mani: Add CONTCAR_ELPH and additional info for other tags; clean up related section

2025-02-27T13:36:15Z

Add CONTCAR_ELPH and additional info for other tags; clean up related section

← Older revision		Revision as of 13:36, 27 February 2025
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	----		----

	~~The computation of the~~ electron-phonon ~~potential~~ requires [[Electron-phonon_potential_from_supercells\|atomic displacements in a supercell]].		Performing electron-phonon calculations using [[:Category:Electron-phonon_interactions#Many-body_perturbation_theory \| many-body perturbation theory]] requires as input a {{FILE\|phelel_params.hdf5}} file.
	In addition to setting {{TAGO\|ELPH_POT_GENERATE\|True}}, it is necessary to set {{TAGO\|IBRION\|6}} to activate the finite-difference routines.		Setting {{TAGO\|ELPH_POT_GENERATE\|True}} provides a way to generate the {{FILE\|phelel_params.hdf5}} file directly in VASP by [[Electron-phonon_potential_from_supercells \| computing the electron-phonon potential]].
			This is accomplished by using finite atomic displacements in a supercell.
			Therefore, in addition to setting {{TAGO\|ELPH_POT_GENERATE\|True}}, it is necessary to set {{TAGO\|IBRION\|6}} to activate the finite-difference routines.
	{{NB\|mind\|We currently do not support all symmetry operations when considering the atomic displacements for {{TAGO\|ELPH_POT_GENERATE\|True}}. Therefore, more atomic displacements are generated compared to typical finite-difference calculations using {{TAGO\|IBRION\|6}}.}}		{{NB\|mind\|We currently do not support all symmetry operations when considering the atomic displacements for {{TAGO\|ELPH_POT_GENERATE\|True}}. Therefore, more atomic displacements are generated compared to typical finite-difference calculations using {{TAGO\|IBRION\|6}}.}}

	The ~~results~~ of ~~this finite~~-~~difference~~ calculation ~~are written~~ to the {{FILE\|~~phelel_params~~.~~hdf5~~}} ~~file~~.		When {{TAGO\|ELPH_POT_GENERATE\|True}}, VASP will additionally produce the {{FILE\|CONTCAR_ELPH}} file.
			This file contains the primitive-cell crystal structure in the {{FILE\|POSCAR}} format and can directly be used as input for the subsequent electron-phonon calculation.
			The primitive cell is automatically determined by VASP during the supercell calculation, but can optionally be specified via the {{TAG\|ELPH_POT_LATTICE}} tag.

			Finally, the electron-phonon potential in the {{FILE\|phelel_params.hdf5}} file is computed on a real-space FFT grid that has to match exactly the FFT grid dimensions ({{TAG\|NGX}}, {{TAG\|NGY}}, {{TAG\|NGZ}}) of the primitive cell used in the subsequent electron-phonon calculation.
			The dimensions of the FFT grid used to compute the electron-phonon potential can be chosen via the {{TAG\|ELPH_POT_FFT_MESH}} tag.
			If one does not specify an FFT grid explicitly, VASP will determine the FFT grid dimensions automatically based on the current {{TAG\|ENCUT}}.
			This should produce an FFT mesh for the electron-phonon potential that is compatible with the FFT mesh used in a primitive-cell calculation at the same {{TAG\|ENCUT}}.
			{{NB\|tip\|The {{TAG\|PREC}} {{FILE\|INCAR}} tag influences the size of the FFT mesh. Therefore, it is recommended to choose the same {{TAG\|PREC}} for both the supercell as well as the primitive-cell calculation.}}


	==Related tags and articles==		==Related tags and articles==
	{{TAG \| ELPH_POT_LATTICE}},		* {{TAG \| ELPH_POT_LATTICE}}
	{{TAG \| ELPH_POT_FFT_MESH}},		* {{TAG \| ELPH_POT_FFT_MESH}}
	{{TAG \| IBRION}},		* {{TAG \| IBRION}}
	{{FILE \| phelel_params.hdf5}}		* [[Electron-phonon potential from supercells]]
			* {{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

2025-01-17T14:23:05Z

Add availability notice

← Older revision		Revision as of 14:23, 17 January 2025
Line 3:		Line 3:

	Description: Calculates the electron-phonon potential from finite atomic displacements.		Description: Calculates the electron-phonon potential from finite atomic displacements.
			{{Available\|6.5.0}}
	----		----

Mani: Create page

2024-12-18T16:36:25Z

Create page

New page

{{DISPLAYTITLE:ELPH_POT_GENERATE}}
{{TAGDEF|ELPH_POT_GENERATE|[logical]|False}}

Description: Calculates the electron-phonon potential from finite atomic displacements.
----

The computation of the electron-phonon potential requires [[Electron-phonon_potential_from_supercells|atomic displacements in a supercell]].
In addition to setting {{TAGO|ELPH_POT_GENERATE|True}}, it is necessary to set {{TAGO|IBRION|6}} to activate the finite-difference routines.
{{NB|mind|We currently do not support all symmetry operations when considering the atomic displacements for {{TAGO|ELPH_POT_GENERATE|True}}. Therefore, more atomic displacements are generated compared to typical finite-difference calculations using {{TAGO|IBRION|6}}.}}

The results of this finite-difference calculation are written to the {{FILE|phelel_params.hdf5}} file.

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

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

← Older revision		Revision as of 08:09, 24 October 2025
Line 7:		Line 7:

	Performing electron-phonon calculations using [[:Category:Electron-phonon_interactions#Many-body_perturbation_theory \| many-body perturbation theory]] requires as input a {{FILE\|phelel_params.hdf5}} file.		Performing electron-phonon calculations using [[:Category:Electron-phonon_interactions#Many-body_perturbation_theory \| many-body perturbation theory]] requires as input a {{FILE\|phelel_params.hdf5}} file.
	Setting {{~~TAGO~~\|ELPH_POT_GENERATE\|True}} provides a way to generate the {{FILE\|phelel_params.hdf5}} file directly in VASP by [[Electron-phonon_potential_from_supercells \| computing the electron-phonon potential]].		Setting {{TAG\|ELPH_POT_GENERATE\|True}} provides a way to generate the {{FILE\|phelel_params.hdf5}} file directly in VASP by [[Electron-phonon_potential_from_supercells \| computing the electron-phonon potential]].
	This is accomplished by using finite atomic displacements in a supercell.		This is accomplished by using finite atomic displacements in a supercell.
	Therefore, in addition to setting {{~~TAGO~~\|ELPH_POT_GENERATE\|True}}, it is necessary to set {{~~TAGO~~\|IBRION\|6}} to activate the finite-difference routines.		Therefore, in addition to setting {{TAG\|ELPH_POT_GENERATE\|True}}, it is necessary to set {{TAG\|IBRION\|6}} to activate the finite-difference routines.
	{{NB\|mind\|We currently do not support all symmetry operations when considering the atomic displacements for {{~~TAGO~~\|ELPH_POT_GENERATE\|True}}. Therefore, more atomic displacements are generated compared to typical finite-difference calculations using {{~~TAGO~~\|IBRION\|6}}.}}		{{NB\|mind\|We currently do not support all symmetry operations when considering the atomic displacements for {{TAG\|ELPH_POT_GENERATE\|True}}. Therefore, more atomic displacements are generated compared to typical finite-difference calculations using {{TAG\|IBRION\|6}}.}}

	When {{~~TAGO~~\|ELPH_POT_GENERATE\|True}}, VASP will additionally produce the {{FILE\|CONTCAR_ELPH}} file.		When {{TAG\|ELPH_POT_GENERATE\|True}}, VASP will additionally produce the {{FILE\|CONTCAR_ELPH}} file.
	This file contains the primitive-cell crystal structure in the {{FILE\|POSCAR}} format and can directly be used as input for the subsequent electron-phonon calculation.		This file contains the primitive-cell crystal structure in the {{FILE\|POSCAR}} format and can directly be used as input for the subsequent electron-phonon calculation.
	The primitive cell is automatically determined by VASP during the supercell calculation, but can optionally be specified via the {{TAG\|ELPH_POT_LATTICE}} tag.		The primitive cell is automatically determined by VASP during the supercell calculation, but can optionally be specified via the {{TAG\|ELPH_POT_LATTICE}} tag.