WEIMIN - Revision history

Huebsch at 14:43, 17 October 2024

2024-10-17T14:43:07Z

← Older revision		Revision as of 14:43, 17 October 2024
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	{{sc\|WEIMIN\|Examples\|Examples that use this tag}}		{{sc\|WEIMIN\|Examples\|Examples that use this tag}}
	~~----~~

	[[Category:INCAR tag]][[Category:Electronic minimization]]		[[Category:INCAR tag]][[Category:Electronic minimization]]

Huebsch at 16:07, 6 April 2022

2022-04-06T16:07:12Z

← Older revision		Revision as of 16:07, 6 April 2022
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	Description: {{TAG\|WEIMIN}} specifies the maximum weight for a band to be considered empty.		Description: {{TAG\|WEIMIN}} specifies the maximum weight for a band to be considered empty.
	----		----
	The tags {{TAG\|WEIMIN}}, {{TAG\|EBREAK}}, and {{TAG\|DEPER}} allow fine tuning of the iterative matrix diagonalization, and are best not changed. They are optimized for a large variety of systems, and changing one of the parameters usually decreases performance or can even screw up the iterative matrix diagonalization totally.		The tags {{TAG\|WEIMIN}}, {{TAG\|EBREAK}}, and {{TAG\|DEPER}} allow fine-tuning of the iterative matrix diagonalization and are best not changed. They are optimized for a large variety of systems, and changing one of the parameters usually decreases performance or can even screw up the iterative matrix diagonalization totally.
	In general, these tags control when the optimization of a single band is stopped within the iterative matrix diagonalization schemes:		In general, these tags control when the optimization of a single band is stopped within the iterative matrix diagonalization schemes:

	Within all implemented iterative schemes a distinction between empty and occupied bands is made to speed up calculations. Unoccupied bands are optimized only twice, whereas occupied bands are optimized up to four times till another break criterion is met. Eigenvalue/eigenvector pairs for which the partial occupancies are smaller than {{TAG\|WEIMIN}} are treated as unoccupied states (and are thus only optimized twice).		Within all implemented iterative schemes a distinction between empty and occupied bands is made to speed up calculations. Unoccupied bands are optimized only twice, whereas occupied bands are optimized up to four times till another break criterion is met. Eigenvalue/eigenvector pairs for which the partial occupancies are smaller than {{TAG\|WEIMIN}} are treated as unoccupied states (and are thus only optimized twice).

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|EBREAK}},		{{TAG\|EBREAK}},
	{{TAG\|DEPER}},		{{TAG\|DEPER}},
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	----		----

	[[Category:INCAR]][[Category:Electronic ~~Minimization~~]]		[[Category:INCAR tag]][[Category:Electronic minimization]]

Karsai at 10:51, 19 April 2019

2019-04-19T10:51:14Z

← Older revision		Revision as of 10:51, 19 April 2019
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	{{sc\|WEIMIN\|Examples\|Examples that use this tag}}		{{sc\|WEIMIN\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

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

Karsai at 17:48, 3 March 2019

2019-03-03T17:48:26Z

← Older revision		Revision as of 17:48, 3 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Karsai at 13:17, 20 March 2017

2017-03-20T13:17:09Z

← Older revision		Revision as of 13:17, 20 March 2017
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	{{TAG\|DEPER}},		{{TAG\|DEPER}},
	{{TAG\|IBRION}}		{{TAG\|IBRION}}

			{{sc\|WEIMIN\|Examples\|Examples that use this tag}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]]		[[Category:INCAR]]

Mmars at 23:34, 29 March 2011

2011-03-29T23:34:10Z

← Older revision		Revision as of 23:34, 29 March 2011
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR~~]][[Category:Dynamics~~]]		[[Category:INCAR]]

Mmars at 23:32, 29 March 2011

2011-03-29T23:32:07Z

← Older revision		Revision as of 23:32, 29 March 2011
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	Description: {{TAG\|WEIMIN}} specifies the maximum weight for a band to be considered empty.		Description: {{TAG\|WEIMIN}} specifies the maximum weight for a band to be considered empty.
	----		----
			The tags {{TAG\|WEIMIN}}, {{TAG\|EBREAK}}, and {{TAG\|DEPER}} allow fine tuning of the iterative matrix diagonalization, and are best not changed. They are optimized for a large variety of systems, and changing one of the parameters usually decreases performance or can even screw up the iterative matrix diagonalization totally.
			In general, these tags control when the optimization of a single band is stopped within the iterative matrix diagonalization schemes:

			Within all implemented iterative schemes a distinction between empty and occupied bands is made to speed up calculations. Unoccupied bands are optimized only twice, whereas occupied bands are optimized up to four times till another break criterion is met. Eigenvalue/eigenvector pairs for which the partial occupancies are smaller than {{TAG\|WEIMIN}} are treated as unoccupied states (and are thus only optimized twice).

	== Related Tags and Sections ==		== Related Tags and Sections ==
	{{TAG\|EBREAK}},		{{TAG\|EBREAK}},

Mmars: Created page with '{{TAGDEF|WEIMIN|[real]}} {{DEF|WEIMIN|0.001|for {{TAG|IBRION}}≥0|0|for {{TAG|IBRION}}{{=}}−1}} Description: {{TAG|WEIMIN}} specifies the maximum weight for a band to be…'

2011-03-29T23:27:15Z

Created page with '{{TAGDEF|WEIMIN|[real]}} {{DEF|WEIMIN|0.001|for {{TAG|IBRION}}≥0|0|for {{TAG|IBRION}}{{=}}−1}} Description: {{TAG|WEIMIN}} specifies the maximum weight for a band to be…'

New page

{{TAGDEF|WEIMIN|[real]}}
{{DEF|WEIMIN|0.001|for {{TAG|IBRION}}≥0|0|for {{TAG|IBRION}}{{=}}−1}}

Description: {{TAG|WEIMIN}} specifies the maximum weight for a band to be considered empty.
----
== Related Tags and Sections ==
{{TAG|EBREAK}},
{{TAG|DEPER}},
{{TAG|IBRION}}
----
[[The_VASP_Manual|Contents]]

[[Category:INCAR]][[Category:Dynamics]]