KPUSE - Revision history

Wolloch: /* Related tags and articles */

2024-12-18T11:29:29Z

Wolloch at 11:50, 14 June 2024

2024-06-14T11:50:16Z

← Older revision		Revision as of 11:50, 14 June 2024
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	[[Band-decomposed charge densities]]		[[Band-decomposed charge densities]]

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

	[[Category:INCAR tag]][[Category:Charge density]]		[[Category:INCAR tag]][[Category:Charge density]]

Wolloch at 11:50, 14 June 2024

2024-06-14T11:50:05Z

← Older revision		Revision as of 11:50, 14 June 2024
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	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	{{TAG\|LSEPK}},		{{TAG\|LSEPK}},
	{{TAG\|LPARDH5}},		<!--{{TAG\|LPARDH5}},-->
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	{{FILE\|vaspout.h5}},		{{FILE\|vaspout.h5}},

Wolloch: /* Related tags and articles */

2024-06-13T09:53:27Z

Huebsch: Huebsch moved page Construction:Kpuse to KPUSE without leaving a redirect

2024-02-26T07:47:26Z

Huebsch moved page Construction:Kpuse to KPUSE without leaving a redirect

← Older revision	Revision as of 07:47, 26 February 2024
(No difference)

Wolloch at 07:40, 26 February 2024

2024-02-26T07:40:09Z

← Older revision		Revision as of 07:40, 26 February 2024
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	{{TAGDEF\|KPUSE\|[integer array]\|not set}}		{{TAGDEF\|KPUSE\|[integer array]\|not set}}

	Description: {{TAG\|KPUSE}} sets a list of '''k''' points that contribute to calculating the partial charge density.		Description: {{TAG\|KPUSE}} sets a list of '''k''' points that contribute to calculating the [[Band-decomposed charge densities\|partial charge density]].
	----		----
	{{TAG\|IBAND}} selects a subset of ''k''' points for which the partial charge density is calculated when {{TAG\|LPARD}} = .TRUE..		{{TAG\|IBAND}} selects a subset of ''k''' points for which the partial charge density is calculated when {{TAG\|LPARD}} = .TRUE..
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	{{TAG\|LSEPK}},		{{TAG\|LSEPK}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	~~{{TAG\|~~Band decomposed charge densities}}		[[Band-decomposed charge densities]]

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

Wolloch: Created page with "{{TAGDEF|KPUSE|[integer array]|not set}} Description: {{TAG|KPUSE}} sets a list of '''k''' points that contribute to calculating the partial charge density. ---- {{TAG|IBAND}} selects a subset of ''k''' points for which the partial charge density is calculated when {{TAG|LPARD}} = .TRUE.. Partial charge densities are written to the {{FILE|PARCHG}} file, or one of its variants, depending on the setting of {{TAG|LSEPB}} and {{TAG|LSEPK}}. {{NB|mind|All '''k''' point weigh..."

2024-02-09T16:31:50Z

Created page with "{{TAGDEF|KPUSE|[integer array]|not set}} Description: {{TAG|KPUSE}} sets a list of '''k''' points that contribute to calculating the partial charge density. ---- {{TAG|IBAND}} selects a subset of ''k''' points for which the partial charge density is calculated when {{TAG|LPARD}} = .TRUE.. Partial charge densities are written to the {{FILE|PARCHG}} file, or one of its variants, depending on the setting of {{TAG|LSEPB}} and {{TAG|LSEPK}}. {{NB|mind|All '''k''' point weigh..."

New page

{{TAGDEF|KPUSE|[integer array]|not set}}

Description: {{TAG|KPUSE}} sets a list of '''k''' points that contribute to calculating the partial charge density.
----
{{TAG|IBAND}} selects a subset of ''k''' points for which the partial charge density is calculated when {{TAG|LPARD}} = .TRUE..
Partial charge densities are written to the {{FILE|PARCHG}} file, or one of its variants, depending on the setting of {{TAG|LSEPB}} and {{TAG|LSEPK}}.
{{NB|mind|All '''k''' point weights will be internally reset to 1 if {{TAG|KPUSE}} is specified. Thus results are usually only correct if the groundstate calculation and the partial charge post-processing is performed with {{TAG|ISYM}} {{=}} -1.}}
E.g. if <code>KPUSE = 1 4 7</code>
the charge density will be calculated for the three '''k''' points 1, 4, and 7.

== Related tags and articles ==
{{TAG|LPARD}},
{{TAG|NBMOD}},
{{TAG|EINT}},
{{TAG|IBAND}},
{{TAG|LSEPB}},
{{TAG|LSEPK}},
{{FILE|PARCHG}},
{{TAG|Band decomposed charge densities}}

{{sc|IBAND|Examples|Examples that use this tag}}
----

<!--[[Category:INCAR tag]][[Category:Charge density]]

← Older revision		Revision as of 11:29, 18 December 2024
Line 16:		Line 16:
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	{{TAG\|LSEPK}},		{{TAG\|LSEPK}},
	~~<!--~~{{TAG\|LPARDH5}},~~-->~~		{{TAG\|LPARDH5}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
	{{FILE\|vaspout.h5}},		{{FILE\|vaspout.h5}},

← Older revision		Revision as of 09:53, 13 June 2024
Line 16:		Line 16:
	{{TAG\|LSEPB}},		{{TAG\|LSEPB}},
	{{TAG\|LSEPK}},		{{TAG\|LSEPK}},
			{{TAG\|LPARDH5}},
	{{FILE\|PARCHG}},		{{FILE\|PARCHG}},
			{{FILE\|vaspout.h5}},
	[[Band-decomposed charge densities]]		[[Band-decomposed charge densities]]

Line 22:		Line 24:
	----		----

	~~<!--~~[[Category:INCAR tag]][[Category:Charge density]]		[[Category:INCAR tag]][[Category:Charge density]]