RWIGS - Revision history

Huebsch at 14:47, 17 October 2024

2024-10-17T14:47:26Z

← Older revision		Revision as of 14:47, 17 October 2024
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	*in most cases, it is simplest to choose the radius of each sphere such that they are close to the covalent radius as tabulated in most periodic tables. This simple criterion can be used in most cases, and it relies at least on some ``physical intuition''.		*in most cases, it is simplest to choose the radius of each sphere such that they are close to the covalent radius as tabulated in most periodic tables. This simple criterion can be used in most cases, and it relies at least on some ``physical intuition''.



	Please keep in mind that results are '''qualitative''' i.e. there is no unambiguous way to determine the location of an electron		Please keep in mind that results are '''qualitative''' i.e. there is no unambiguous way to determine the location of an electron
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	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LORBIT}},		{{TAG\|LORBIT}},
	{{TAG\|I_CONSTRAINED_M}}		{{TAG\|I_CONSTRAINED_M}},
			[[Spin spirals]]

	{{sc\|RWIGS\|Examples\|Examples that use this tag}}		{{sc\|RWIGS\|Examples\|Examples that use this tag}}
	~~----~~

	[[Category:POTCAR tag]][[Category:INCAR tag]][[Category:~~Electronic minimization~~]][[Category:Projector-augmented-wave method]]		[[Category:POTCAR tag]][[Category:INCAR tag]][[Category:Magnetism]][[Category:Projector-augmented-wave method]]

Huebsch at 15:48, 6 April 2022

2022-04-06T15:48:52Z

← Older revision		Revision as of 15:48, 6 April 2022
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	Volume of Typ 1: 98.5 %		Volume of Typ 1: 98.5 %
	to the {{TAG\|OUTCAR}} file. You should use a {{TAG\|RWIGS}} value which yields a		to the {{TAG\|OUTCAR}} file. You should use a {{TAG\|RWIGS}} value which yields a
	volume of approximately 100%.		volume of approximately 100%.

	For systems consisting of '''more than one atom type''', there is no unambiguous way to define {{TAG\|RWIGS}} and		For systems consisting of '''more than one atom type''', there is no unambiguous way to define {{TAG\|RWIGS}} and
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	*One possible choice is to set {{TAG\|RWIGS}} such that the overlap between the spheres is minimized.		*One possible choice is to set {{TAG\|RWIGS}} such that the overlap between the spheres is minimized.

	*a more elaborate way is to apply a Bader-type charge analysis to estimate the radius af an atom in a specific compound.		*a more elaborate way is to apply a Bader-type charge analysis to estimate the radius of an atom in a specific compound.

	*in most cases, it is simplest to choose the radius of each sphere such that they are close to the covalent radius as tabulated in most periodic tables. This simple criterion can be used in most cases, and it relies at least on some ``physical intuition''.		*in most cases, it is simplest to choose the radius of each sphere such that they are close to the covalent radius as tabulated in most periodic tables. This simple criterion can be used in most cases, and it relies at least on some ``physical intuition''.


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	Quantitative results can be obtained only by careful comparison with a reference system (e.g. bulk versus surface).		Quantitative results can be obtained only by careful comparison with a reference system (e.g. bulk versus surface).

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|LORBIT}},		{{TAG\|LORBIT}},
	{{TAG\|I_CONSTRAINED_M}}		{{TAG\|I_CONSTRAINED_M}}
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	----		----

	[[Category:INCAR]][[Category:Electronic ~~Minimization~~]][[Category:~~PAW~~]]		[[Category:POTCAR tag]][[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Projector-augmented-wave method]]

Miranda.henrique at 13:18, 19 May 2021

2021-05-19T13:18:36Z

← Older revision		Revision as of 13:18, 19 May 2021
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	{{TAGDEF\|RWIGS\|[real array]\|-1}}		{{TAGDEF\|RWIGS\|[real array]\|-1}}

	Description: {{TAG\|RWIGS}} specifies the Wigner-Seitz radius ~~for each atom type~~ (in <math>\AA</math>).		Description: {{TAG\|RWIGS}} specifies the Wigner-Seitz radius (in <math>\AA</math>) for each atom type.
	----		----
	*{{TAG\|RWIGS}} ''has'' to be supplied for each atom type if {{TAG\|LORBIT}} is set to <10. In this case, the ''spd''- and site projected wave function character of each band is evaluated, and the local partial DOS (see sections {{TAG\|PROCAR}} and {{TAG\|DOSCAR}}) and local magnetic moments are calculated.		*{{TAG\|RWIGS}} ''has'' to be supplied for each atom type if {{TAG\|LORBIT}} is set to <10. In this case, the ''spd''- and site projected wave function character of each band is evaluated, and the local partial DOS (see sections {{TAG\|PROCAR}} and {{TAG\|DOSCAR}}) and local magnetic moments are calculated.

Miranda.henrique at 13:18, 19 May 2021

2021-05-19T13:18:17Z

← Older revision		Revision as of 13:18, 19 May 2021
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	{{TAGDEF\|RWIGS\|[real array]\|-1}}		{{TAGDEF\|RWIGS\|[real array]\|-1}}

	Description: {{TAG\|RWIGS}} specifies the Wigner-Seitz radius for each atom type.		Description: {{TAG\|RWIGS}} specifies the Wigner-Seitz radius for each atom type (in <math>\AA</math>).
	----		----
	*{{TAG\|RWIGS}} ''has'' to be supplied for each atom type if {{TAG\|LORBIT}} is set to <10. In this case, the ''spd''- and site projected wave function character of each band is evaluated, and the local partial DOS (see sections {{TAG\|PROCAR}} and {{TAG\|DOSCAR}}) and local magnetic moments are calculated.		*{{TAG\|RWIGS}} ''has'' to be supplied for each atom type if {{TAG\|LORBIT}} is set to <10. In this case, the ''spd''- and site projected wave function character of each band is evaluated, and the local partial DOS (see sections {{TAG\|PROCAR}} and {{TAG\|DOSCAR}}) and local magnetic moments are calculated.

Miranda.henrique at 13:05, 19 May 2021

2021-05-19T13:05:22Z

← Older revision		Revision as of 13:05, 19 May 2021
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	{{TAGDEF\|RWIGS\|[real array]\|~~read from the {{TAG\|POTCAR}} file~~}}		{{TAGDEF\|RWIGS\|[real array]\|-1}}

	Description: {{TAG\|RWIGS}} specifies the Wigner-Seitz radius for each atom type.		Description: {{TAG\|RWIGS}} specifies the Wigner-Seitz radius for each atom type.

Karsai at 10:43, 19 April 2019

2019-04-19T10:43:30Z

← Older revision		Revision as of 10:43, 19 April 2019
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	{{sc\|RWIGS\|Examples\|Examples that use this tag}}		{{sc\|RWIGS\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:Electronic Minimization]][[Category:PAW]]		[[Category:INCAR]][[Category:Electronic Minimization]][[Category:PAW]]

Karsai: /* Related Tags and Sections */

2019-03-07T11:16:50Z

Related Tags and Sections

← Older revision		Revision as of 11:16, 7 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:~~Site resolved quantities~~]][[Category:PAW]]		[[Category:INCAR]][[Category:Electronic Minimization]][[Category:PAW]]

Karsai at 17:47, 3 March 2019

2019-03-03T17:47:23Z

← Older revision		Revision as of 17:47, 3 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Site resolved quantities]]		[[Category:INCAR]][[Category:Site resolved quantities]][[Category:PAW]]

Karsai at 13:07, 20 March 2017

2017-03-20T13:07:04Z

← Older revision		Revision as of 13:07, 20 March 2017
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	{{TAG\|I_CONSTRAINED_M}}		{{TAG\|I_CONSTRAINED_M}}

	~~== Example Calculations using this Tag ==~~		{{sc\|RWIGS\|Examples\|Examples that use this tag}}
	{{~~TAG~~\|~~constraining local magnetic moments}}, {{TAG~~\|~~Constraining the local magnetic moments~~}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Site resolved quantities]]		[[Category:INCAR]][[Category:Site resolved quantities]]

Karsai: /* Example Calculations using this Tag */

2017-02-24T11:47:22Z

Example Calculations using this Tag

← Older revision		Revision as of 11:47, 24 February 2017
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	== Example Calculations using this Tag ==		== Example Calculations using this Tag ==
	{{TAG\|constraining local magnetic moments}}		{{TAG\|constraining local magnetic moments}}, {{TAG\|Constraining the local magnetic moments}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Site resolved quantities]]		[[Category:INCAR]][[Category:Site resolved quantities]]