ELFCAR - Revision history

Schlipf at 13:37, 7 March 2025

2025-03-07T13:37:11Z

← 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

2021-04-07T05:37:29Z

← 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]]

Kaltakm at 10:13, 2 July 2019

2019-07-02T10:13:26Z

← Older revision		Revision as of 10:13, 2 July 2019
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	It is recommended to avoid wrap around errors, when evaluating the {{TAG\|ELFCAR}} file. This can be done by specifying {{TAG\|PREC}}=''High'' in the {{TAG\|INCAR}} file.		It is recommended to avoid wrap around errors, when evaluating the {{TAG\|ELFCAR}} file. This can be done by specifying {{TAG\|PREC}}=''High'' in the {{TAG\|INCAR}} file.

			*N.B. The electronic localization function is not implemented for non-collinear calculations.

	== References ==		== References ==

Kaltakm at 10:11, 2 July 2019

2019-07-02T10:11:12Z

← Older revision		Revision as of 10:11, 2 July 2019
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	The same file format is used as for the {{TAG\|CHGCAR}} file. That is, lattice vectors, atomic coordinates and number of cartesian sampling points <math>N_x, N_y, N_z</math> are written, followed by <math>ELF(x,y,z)</math> with <math>x</math> being the fastest and <math>z</math> the slowest index.		The same file format is used as for the {{TAG\|CHGCAR}} file. That is, lattice vectors, atomic coordinates and number of cartesian sampling points <math>N_x, N_y, N_z</math> are written, followed by <math>ELF(x,y,z)</math> with <math>x</math> being the fastest and <math>z</math> the slowest index.

	For {{TAG\|ISPIN}}==2, <math>ELF_{\uparrow}</math> is written first followed by <math>ELF_{\downarrow}</math>.		For {{TAG\|ISPIN}}=2, <math>ELF_{\uparrow}</math> is written first followed by <math>ELF_{\downarrow}</math>.

	It is recommended to avoid wrap around errors, when evaluating the {{TAG\|ELFCAR}} file. This can be done by specifying {{TAG\|PREC}}=''High'' in the {{TAG\|INCAR}} file.		It is recommended to avoid wrap around errors, when evaluating the {{TAG\|ELFCAR}} file. This can be done by specifying {{TAG\|PREC}}=''High'' in the {{TAG\|INCAR}} file.

Kaltakm at 10:11, 2 July 2019

2019-07-02T10:11:00Z

← Older revision		Revision as of 10:11, 2 July 2019
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	The {{TAG\|ELFCAR}} file is created when the {{TAG\|LELF}}=''.TRUE.'' in the {{TAG\|INCAR}} file is set and contains the ~~so-called ELF (~~electron localization function).		The {{TAG\|ELFCAR}} file is created when the {{TAG\|LELF}}=''.TRUE.'' in the {{TAG\|INCAR}} file is set and contains the electron localization function denoted by <math>ELF</math> in Ref. <ref name="silvi:nature:371"/>.


	The {{TAG\|~~ELFCAR~~}} file ~~has~~ the ~~same format as~~ the {{TAG\|~~CHG~~}} ~~file~~. It is recommended to avoid wrap around errors, when evaluating the {{TAG\|ELFCAR}} file. This can be done by specifying {{TAG\|PREC}}=''High'' in the {{TAG\|INCAR}} file.		The same file format is used as for the {{TAG\|CHGCAR}} file. That is, lattice vectors, atomic coordinates and number of cartesian sampling points <math>N_x, N_y, N_z</math> are written, followed by <math>ELF(x,y,z)</math> with <math>x</math> being the fastest and <math>z</math> the slowest index.

			For {{TAG\|ISPIN}}==2, <math>ELF_{\uparrow}</math> is written first followed by <math>ELF_{\downarrow}</math>.

			It is recommended to avoid wrap around errors, when evaluating the {{TAG\|ELFCAR}} file. This can be done by specifying {{TAG\|PREC}}=''High'' in the {{TAG\|INCAR}} file.

			== References ==
			<references>
			<ref name="silvi:nature:371">[http://www.nature.com/nature/journal/v371/n6499/pdf/371683a0.pdf B. Silvi and A. Savin, Nature 371, 683-686 (1994).]</ref>
			</references>

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Karsai at 15:16, 22 February 2019

2019-02-22T15:16:01Z

← Older revision		Revision as of 15:16, 22 February 2019
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	The {{TAG\|ELFCAR}} file is created when the {{TAG\|LELF}}=''.TRUE.'' in the {{TAG\|INCAR}} file is set and contains the so-called ELF (electron localization function).		The {{TAG\|ELFCAR}} file is created when the {{TAG\|LELF}}=''.TRUE.'' in the {{TAG\|INCAR}} file is set and contains the so-called ELF (electron localization function).

	~~Available up from VASP version 3.2.~~

	The {{TAG\|ELFCAR}} file has the same format as the {{TAG\|CHG}} file. It is recommended to avoid wrap around errors, when evaluating the {{TAG\|ELFCAR}} file. This can be done by specifying {{TAG\|PREC}}=''High'' in the {{TAG\|INCAR}} file.		The {{TAG\|ELFCAR}} file has the same format as the {{TAG\|CHG}} file. It is recommended to avoid wrap around errors, when evaluating the {{TAG\|ELFCAR}} file. This can be done by specifying {{TAG\|PREC}}=''High'' in the {{TAG\|INCAR}} file.
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Vaspmaster at 22:43, 28 September 2017

2017-09-28T22:43:13Z

← Older revision		Revision as of 22:43, 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|ELFCAR}} file is created when the {{TAG|LELF}}=''.TRUE.'' in the {{TAG|INCAR}} file is set and contains the so-called ELF (electron localization function). Availab..."

2017-01-23T21:19:09Z

Created page with "The {{TAG|ELFCAR}} file is created when the {{TAG|LELF}}=''.TRUE.'' in the {{TAG|INCAR}} file is set and contains the so-called ELF (electron localization function). Availab..."

New page

The {{TAG|ELFCAR}} file is created when the {{TAG|LELF}}=''.TRUE.'' in the {{TAG|INCAR}} file is set and contains the so-called ELF (electron localization function).

Available up from VASP version 3.2.

The {{TAG|ELFCAR}} file has the same format as the {{TAG|CHG}} file. It is recommended to avoid wrap around errors, when evaluating the {{TAG|ELFCAR}} file. This can be done by specifying {{TAG|PREC}}=''High'' in the {{TAG|INCAR}} file.

----

[[The_VASP_Manual|Contents]]

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