ICORELEVEL - Revision history

Csheldon at 11:49, 12 May 2025

2025-05-12T11:49:32Z

← Older revision		Revision as of 11:49, 12 May 2025
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	{{TAG\|ICORELEVEL}}=2 and itss related tags are necessary for the calculation of [[XAS theory\|X-ray absorption spectra]] (XAS) using the super-cell core-hole method.		{{TAG\|ICORELEVEL}}=2 and itss related tags are necessary for the calculation of [[XAS theory\|X-ray absorption spectra]] (XAS) using the super-cell core-hole method.

	A description of how to set up super-cell core-hole calculations is given [[SCH calculations\|~~here~~]].		A description of how to set up super-cell core-hole calculations is given in this [[SCH calculations\|article]].

	A tutorial for the calculation of XAS is given [[XAS - Tutorial\|~~here~~]].		A tutorial for the calculation of XAS is given in this [[XAS - Tutorial\|article]].

	== Bethe-Salpeter equation for XAS ==		== Bethe-Salpeter equation for XAS ==
	{{TAG\|ICORELEVEL}}=2 is required for the calculation of [[XAS\|XAS]] using the Bethe-Salpeter equation.		{{TAG\|ICORELEVEL}}=2 is required for the calculation of [[XAS\|XAS]] using the Bethe-Salpeter equation.

	A description of how to set up a BSE calculation for XAS is given [[Bethe-Salpeter equation for core excitations\|~~here~~]]. There is also an accompanying [[Supercell core-hole theory\|theory page]].		A description of how to set up a BSE calculation for XAS is given in this [[Bethe-Salpeter equation for core excitations\|article]]. There is also an accompanying [[Supercell core-hole theory\|theory page]].

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

Csheldon: /* Related tags and articles */

2025-05-12T11:48:37Z

Csheldon: /* Bethe-Salpeter equation for XAS */

2025-05-12T09:43:54Z

Bethe-Salpeter equation for XAS

← Older revision		Revision as of 09:43, 12 May 2025
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	{{TAG\|ICORELEVEL}}=2 is required for the calculation of [[XAS\|XAS]] using the Bethe-Salpeter equation.		{{TAG\|ICORELEVEL}}=2 is required for the calculation of [[XAS\|XAS]] using the Bethe-Salpeter equation.

	A description of how to set up a BSE calculation for XAS is given [[Bethe-Salpeter equation for core excitations\|here]].		A description of how to set up a BSE calculation for XAS is given [[Bethe-Salpeter equation for core excitations\|here]]. There is also an accompanying [[Supercell core-hole theory\|theory page]].

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|CLNT}}, {{TAG\|CLN}}, {{TAG\|CLL}}, {{TAG\|CLZ}}, {{TAG\|CH_LSPEC}}, {{TAG\|CH_SIGMA}}, {{TAG\|CH_NEDOS}},		{{TAG\|CLNT}}, {{TAG\|CLN}}, {{TAG\|CLL}}, {{TAG\|CLZ}}, {{TAG\|CH_LSPEC}}, {{TAG\|CH_SIGMA}}, {{TAG\|CH_NEDOS}},

Tal: /* Related tags and articles */

2025-02-21T08:52:22Z

Tal at 17:33, 12 February 2025

2025-02-12T17:33:12Z

← Older revision		Revision as of 17:33, 12 February 2025
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	A tutorial for the calculation of XAS is given [[XAS - Tutorial\|here]].		A tutorial for the calculation of XAS is given [[XAS - Tutorial\|here]].

			== Bethe-Salpeter equation for XAS ==
			{{TAG\|ICORELEVEL}}=2 is required for the calculation of [[XAS\|XAS]] using the Bethe-Salpeter equation.

			A description of how to set up a BSE calculation for XAS is given [[Bethe-Salpeter equation for core excitations\|here]].
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|CLNT}}, {{TAG\|CLN}}, {{TAG\|CLL}}, {{TAG\|CLZ}}, {{TAG\|CH_LSPEC}}, {{TAG\|CH_SIGMA}}, {{TAG\|CH_NEDOS}}		{{TAG\|CLNT}}, {{TAG\|CLN}}, {{TAG\|CLL}}, {{TAG\|CLZ}}, {{TAG\|CH_LSPEC}}, {{TAG\|CH_SIGMA}}, {{TAG\|CH_NEDOS}}

Karsai: /* References */

2022-07-19T07:57:47Z

References

← Older revision		Revision as of 07:57, 19 July 2022
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	----		----

	[[Category:INCAR tag]][[Category:Dielectric ~~Properties~~]][[Category:XAS]]		[[Category:INCAR tag]][[Category:Linear response]][[Category:Dielectric properties]][[Category:XAS]]

Karsai: /* Super-cell core-hole method */

2022-04-08T12:38:11Z

Super-cell core-hole method

← Older revision		Revision as of 12:38, 8 April 2022
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	== Super-cell core-hole method ==		== Super-cell core-hole method ==

	{{TAG\|ICORELEVEL}}=2 and ~~it's~~ related tags are necessary for the calculation of [[XAS theory\|X-ray absorption spectra]] (XAS) using the super-cell core-hole method.		{{TAG\|ICORELEVEL}}=2 and itss related tags are necessary for the calculation of [[XAS theory\|X-ray absorption spectra]] (XAS) using the super-cell core-hole method.

	A description how to set up super-cell core-hole calculations is given [[SCH calculations\|here]].		A description of how to set up super-cell core-hole calculations is given [[SCH calculations\|here]].

	A tutorial for the calculation of XAS is given [[XAS - Tutorial\|here]].		A tutorial for the calculation of XAS is given [[XAS - Tutorial\|here]].

Karsai: /* Supercell core-hole method */

2022-04-08T12:37:27Z

Supercell core-hole method

← Older revision		Revision as of 12:37, 8 April 2022
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	(in some cases, the VASP total energies might become even positive).		(in some cases, the VASP total energies might become even positive).

	== ~~Supercell~~ core-hole method ==		== Super-cell core-hole method ==

	{{TAG\|ICORELEVEL}}=2 and it's related tags are necessary for the calculation of [[XAS theory\|X-ray absorption spectra]] (XAS) using the super-cell core-hole method.		{{TAG\|ICORELEVEL}}=2 and it's related tags are necessary for the calculation of [[XAS theory\|X-ray absorption spectra]] (XAS) using the super-cell core-hole method.

Karsai at 12:36, 8 April 2022

2022-04-08T12:36:54Z

← Older revision		Revision as of 12:36, 8 April 2022
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	{{TAGBL\|CLZ}} = electron count		{{TAGBL\|CLZ}} = electron count
	The electron count {{TAGBL\|CLZ}} specifies how many electrons are excited		The electron count {{TAGBL\|CLZ}} specifies how many electrons are excited
	from the core. Usually, 1 or 0.5 (~~Slaters~~ transition state) are sensible choices.		from the core. Usually, 1 or 0.5 (Slater's transition state) are sensible choices.
	{{TAG\|CLNT}} selects for which species in the {{TAG\|POTCAR}} file the electrons		{{TAG\|CLNT}} selects for which species in the {{TAG\|POTCAR}} file the electrons
	are excited. Usually one would like to excite the electrons for		are excited. Usually one would like to excite the electrons for

Karsai at 12:36, 8 April 2022

2022-04-08T12:36:26Z

← Older revision		Revision as of 11:49, 12 May 2025
Line 51:		Line 51:
	{{TAG\|ICORELEVEL}}=2 and itss related tags are necessary for the calculation of [[XAS theory\|X-ray absorption spectra]] (XAS) using the super-cell core-hole method.		{{TAG\|ICORELEVEL}}=2 and itss related tags are necessary for the calculation of [[XAS theory\|X-ray absorption spectra]] (XAS) using the super-cell core-hole method.

	A description of how to set up super-cell core-hole calculations is given [[SCH calculations\|~~here~~]].		A description of how to set up super-cell core-hole calculations is given in this [[SCH calculations\|article]].

	A tutorial for the calculation of XAS is given [[XAS - Tutorial\|~~here~~]].		A tutorial for the calculation of XAS is given in this [[XAS - Tutorial\|article]].

	== Bethe-Salpeter equation for XAS ==		== Bethe-Salpeter equation for XAS ==
	{{TAG\|ICORELEVEL}}=2 is required for the calculation of [[XAS\|XAS]] using the Bethe-Salpeter equation.		{{TAG\|ICORELEVEL}}=2 is required for the calculation of [[XAS\|XAS]] using the Bethe-Salpeter equation.

	A description of how to set up a BSE calculation for XAS is given [[Bethe-Salpeter equation for core excitations\|~~here~~]]. There is also an accompanying [[Supercell core-hole theory\|theory page]].		A description of how to set up a BSE calculation for XAS is given in this [[Bethe-Salpeter equation for core excitations\|article]]. There is also an accompanying [[Supercell core-hole theory\|theory page]].

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

← Older revision		Revision as of 11:48, 12 May 2025
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	{{TAG\|OMEGAMAX}},		{{TAG\|OMEGAMAX}},
	{{TAG\|ANTIRES}}		{{TAG\|ANTIRES}}

			[[Bethe-Salpeter equation for core excitations]]
			[[Supercell core-hole calculations]]

	{{sc\|ICORELEVEL\|Examples\|Examples that use this tag}}		{{sc\|ICORELEVEL\|Examples\|Examples that use this tag}}

← Older revision		Revision as of 08:52, 21 February 2025
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	A description of how to set up a BSE calculation for XAS is given [[Bethe-Salpeter equation for core excitations\|here]].		A description of how to set up a BSE calculation for XAS is given [[Bethe-Salpeter equation for core excitations\|here]].
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|CLNT}}, {{TAG\|CLN}}, {{TAG\|CLL}}, {{TAG\|CLZ}}, {{TAG\|CH_LSPEC}}, {{TAG\|CH_SIGMA}}, {{TAG\|CH_NEDOS}}		{{TAG\|CLNT}}, {{TAG\|CLN}}, {{TAG\|CLL}}, {{TAG\|CLZ}}, {{TAG\|CH_LSPEC}}, {{TAG\|CH_SIGMA}}, {{TAG\|CH_NEDOS}},
			{{TAG\|ALGO}},
			{{TAG\|LADDER}},
			{{TAG\|LHARTREE}},
			{{TAG\|NBANDSV}},
			{{TAG\|NBANDSO}},
			{{TAG\|OMEGAMAX}},
			{{TAG\|ANTIRES}}

	{{sc\|ICORELEVEL\|Examples\|Examples that use this tag}}		{{sc\|ICORELEVEL\|Examples\|Examples that use this tag}}