NSIM - Revision history

Hampel at 13:00, 17 October 2025

2025-10-17T13:00:44Z

← Older revision		Revision as of 13:00, 17 October 2025
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	{{TAGDEF\|NSIM\|[integer]\|4}}		{{TAGDEF\|NSIM\|[integer]\|4}}

	Description: {{TAG\|NSIM}} sets the number of bands that are optimized simultaneously by the RMM-DIIS algorithm.		Description: {{TAG\|NSIM}} sets the number of bands that are optimized simultaneously by the RMM-DIIS algorithm. This also controls for the blocked-Davidson at certain places how many orbitals are worked on simultaneously as well as in the calculation of forces. Especially, GPUs benefit from increasing {{TAG\|NSIM}}.
	----		----
	The RMM-DIIS algorithm ({{TAG\|IALGO}}=48) works in a blocked mode. {{TAG\|NSIM}} bands are optimized at the same time. This allows to use matrix-matrix operations instead of matrix-vector operation for the evaluations of the non local projection operators in real space, and might speed up calculations on some machines. There should be no difference in the total energy and the convergence behavior between {{TAG\|NSIM}}=1 and {{TAG\|NSIM}}>1, only the performance should improve.		The RMM-DIIS algorithm ({{TAG\|IALGO}}=48) works in a blocked mode. {{TAG\|NSIM}} bands are optimized at the same time. This allows to use matrix-matrix operations instead of matrix-vector operation for the evaluations of the non local projection operators in real space, and might speed up calculations on some machines. There should be no difference in the total energy and the convergence behavior between {{TAG\|NSIM}}=1 and {{TAG\|NSIM}}>1, only the performance should improve.

Karsai: /* Related Tags and Sections */

2022-04-08T14:51:20Z

Related Tags and Sections

← Older revision		Revision as of 14:51, 8 April 2022
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	The RMM-DIIS algorithm ({{TAG\|IALGO}}=48) works in a blocked mode. {{TAG\|NSIM}} bands are optimized at the same time. This allows to use matrix-matrix operations instead of matrix-vector operation for the evaluations of the non local projection operators in real space, and might speed up calculations on some machines. There should be no difference in the total energy and the convergence behavior between {{TAG\|NSIM}}=1 and {{TAG\|NSIM}}>1, only the performance should improve.		The RMM-DIIS algorithm ({{TAG\|IALGO}}=48) works in a blocked mode. {{TAG\|NSIM}} bands are optimized at the same time. This allows to use matrix-matrix operations instead of matrix-vector operation for the evaluations of the non local projection operators in real space, and might speed up calculations on some machines. There should be no difference in the total energy and the convergence behavior between {{TAG\|NSIM}}=1 and {{TAG\|NSIM}}>1, only the performance should improve.

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|IALGO}},		{{TAG\|IALGO}},
	{{TAG\|NCORE}},		{{TAG\|NCORE}},
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	----		----

	[[Category:INCAR]][[Category:Performance]][[Category:parallelization]]		[[Category:INCAR tag]][[Category:Performance]][[Category:parallelization]]

Karsai at 17:47, 11 March 2019

2019-03-11T17:47:24Z

← Older revision		Revision as of 17:47, 11 March 2019
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	{{sc\|NSIM\|Examples\|Examples that use this tag}}		{{sc\|NSIM\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:parallelization]]		[[Category:INCAR]][[Category:Performance]][[Category:parallelization]]

Karsai at 10:49, 20 March 2017

2017-03-20T10:49:49Z

← Older revision		Revision as of 10:49, 20 March 2017
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	{{TAG\|LSCAAWARE}}		{{TAG\|LSCAAWARE}}

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

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

Vaspmaster: /* Related Tags and Sections */

2014-04-05T15:57:15Z

Related Tags and Sections

← Older revision		Revision as of 15:57, 5 April 2014
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	== Related Tags and Sections ==		== Related Tags and Sections ==
	{{TAG\|IALGO}}		{{TAG\|IALGO}},
			{{TAG\|NCORE}},
			{{TAG\|NPAR}},
			{{TAG\|LPLANE}},
			{{TAG\|LSCALU}},
			{{TAG\|KPAR}},
			{{TAG\|LSCALAPACK}},
			{{TAG\|LSCAAWARE}}

	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Vaspmaster at 21:23, 25 September 2012

2012-09-25T21:23:02Z

← Older revision		Revision as of 21:23, 25 September 2012
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Mmars: /* Related Tags and Sections */

2011-03-29T23:18:56Z

Related Tags and Sections

← Older revision		Revision as of 23:18, 29 March 2011
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	== Related Tags and Sections ==		== Related Tags and Sections ==
	{{TAG\|~~IBRION~~}}		{{TAG\|IALGO}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Mmars at 23:08, 29 March 2011

2011-03-29T23:08:32Z

← Older revision		Revision as of 23:08, 29 March 2011
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	{{TAGDEF\|NSIM\|[integer]\|4}}		{{TAGDEF\|NSIM\|[integer]\|4}}

	Description: {{TAG\|NSIM}} sets the number of ~~band~~ that are optimized simultaneously by the RMM-DIIS algorithm.		Description: {{TAG\|NSIM}} sets the number of bands that are optimized simultaneously by the RMM-DIIS algorithm.
	----		----
	The RMM-DIIS algorithm ({{TAG\|IALGO}}=48) works in a blocked mode. {{TAG\|NSIM}} bands are optimized at the same time. This allows to use matrix-matrix operations instead of matrix-vector operation for the evaluations of the non local projection operators in real space, and might speed up calculations on some machines. There should be no difference in the total energy and the convergence behavior between {{TAG\|NSIM}}=1 and {{TAG\|NSIM}}>1, only the performance should improve.		The RMM-DIIS algorithm ({{TAG\|IALGO}}=48) works in a blocked mode. {{TAG\|NSIM}} bands are optimized at the same time. This allows to use matrix-matrix operations instead of matrix-vector operation for the evaluations of the non local projection operators in real space, and might speed up calculations on some machines. There should be no difference in the total energy and the convergence behavior between {{TAG\|NSIM}}=1 and {{TAG\|NSIM}}>1, only the performance should improve.

Mmars: Created page with '{{TAGDEF|NSIM|[integer]|4}} Description: {{TAG|NSIM}} sets the number of band that are optimized simultaneously by the RMM-DIIS algorithm. ---- The RMM-DIIS algorithm ({{TAG|IAL…'

2011-03-29T23:08:17Z

Created page with '{{TAGDEF|NSIM|[integer]|4}} Description: {{TAG|NSIM}} sets the number of band that are optimized simultaneously by the RMM-DIIS algorithm. ---- The RMM-DIIS algorithm ({{TAG|IAL…'

New page

{{TAGDEF|NSIM|[integer]|4}}

Description: {{TAG|NSIM}} sets the number of band that are optimized simultaneously by the RMM-DIIS algorithm.
----
The RMM-DIIS algorithm ({{TAG|IALGO}}=48) works in a blocked mode. {{TAG|NSIM}} bands are optimized at the same time. This allows to use matrix-matrix operations instead of matrix-vector operation for the evaluations of the non local projection operators in real space, and might speed up calculations on some machines. There should be no difference in the total energy and the convergence behavior between {{TAG|NSIM}}=1 and {{TAG|NSIM}}>1, only the performance should improve.

== Related Tags and Sections ==
{{TAG|IBRION}}
----
[[The_VASP_Manual|Contents]]

[[Category:INCAR]]