EIGENVAL - Revision history

Kaltakm at 15:10, 18 June 2025

2025-06-18T15:10:33Z

← Older revision		Revision as of 15:10, 18 June 2025
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	The {{TAG\|EIGENVAL}} file contains the Kohn-Sham-eigenvalues for all k-points, at the end of the simulation. For dynamic simulations ({{TAG\|IBRION}}=0) the eigenvalues on the file are usually the ones predicted for the next step: i.e. the file is compatible with the {{TAG\|CONTCAR}} file. For static calculations and relaxations ({{TAG\|IBRION}}=-1\|1\|2) the eigenvalues are the solution of the KS-equations for the last step.		The {{TAG\|EIGENVAL}} file contains the Kohn-Sham-eigenvalues for all k-points, at the end of the simulation. For dynamic simulations ({{TAG\|IBRION}}=0) the eigenvalues on the file are usually the ones predicted for the next step: i.e. the file is compatible with the {{TAG\|CONTCAR}} file. For static calculations and relaxations ({{TAG\|IBRION}}=-1\|1\|2) the eigenvalues are the solution of the KS-equations for the last step.

	Mind: For dynamic simulations ({{TAG\|IBRION}}=0) the {{TAG\|EIGENVAL}} ~~filecontains~~ predicted wavefunctions compatible with the {{TAG\|CONTCAR}} file. If you want to use the eigenvalues for additional calculations, first copy the {{TAG\|CONTCAR}} file to the {{TAG\|POSCAR}} file and make another static ({{TAG\|ISTART}}=1, {{TAG\|NSW}}=0) continuation run with {{TAG\|ICHARG}}=1.		Mind: For dynamic simulations ({{TAG\|IBRION}}=0) the {{TAG\|EIGENVAL}} file contains predicted wavefunctions compatible with the {{TAG\|CONTCAR}} file. If you want to use the eigenvalues for additional calculations, first copy the {{TAG\|CONTCAR}} file to the {{TAG\|POSCAR}} file and make another static ({{TAG\|ISTART}}=1, {{TAG\|NSW}}=0) continuation run with {{TAG\|ICHARG}}=1.

Schlipf at 13:37, 7 March 2025

2025-03-07T13:37:24Z

← Older revision		Revision as of 13:37, 7 March 2025
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	----		----

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

Karsai at 05:37, 7 April 2021

2021-04-07T05:37:19Z

← Older revision		Revision as of 05:37, 7 April 2021
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	----		----
	~~[[The_VASP_Manual\|Contents]]~~

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

Karsai at 15:13, 22 February 2019

2019-02-22T15:13:55Z

← Older revision		Revision as of 15:13, 22 February 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Vaspmaster at 22:42, 28 September 2017

2017-09-28T22:42:58Z

← Older revision		Revision as of 22:42, 28 September 2017
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	~~[[Category:VASP]]~~[[Category:Files]]		[[Category:Files]]

Karsai: Created page with "The {{TAG|EIGENVAL}} file contains the Kohn-Sham-eigenvalues for all k-points, at the end of the simulation. For dynamic simulations ({{TAG|IBRION}}=0) the eigenvalues on the..."

2017-01-22T12:05:21Z

Created page with "The {{TAG|EIGENVAL}} file contains the Kohn-Sham-eigenvalues for all k-points, at the end of the simulation. For dynamic simulations ({{TAG|IBRION}}=0) the eigenvalues on the..."

New page

The {{TAG|EIGENVAL}} file contains the Kohn-Sham-eigenvalues for all k-points, at the end of the simulation. For dynamic simulations ({{TAG|IBRION}}=0) the eigenvalues on the file are usually the ones predicted for the next step: i.e. the file is compatible with the {{TAG|CONTCAR}} file. For static calculations and relaxations ({{TAG|IBRION}}=-1|1|2) the eigenvalues are the solution of the KS-equations for the last step.

Mind: For dynamic simulations ({{TAG|IBRION}}=0) the {{TAG|EIGENVAL}} filecontains predicted wavefunctions compatible with the {{TAG|CONTCAR}} file. If you want to use the eigenvalues for additional calculations, first copy the {{TAG|CONTCAR}} file to the {{TAG|POSCAR}} file and make another static ({{TAG|ISTART}}=1, {{TAG|NSW}}=0) continuation run with {{TAG|ICHARG}}=1.

----
[[The_VASP_Manual|Contents]]

[[Category:VASP]][[Category:Files]]