NELM - Revision history

Huebsch: /* Related tags and articles */

2024-06-20T05:52:01Z

2024-06-20T05:51:15Z

← Older revision		Revision as of 05:51, 20 June 2024
Line 1:		Line 1:
	{{TAGDEF\|NELM\|[integer]\|60}}		{{TAGDEF\|NELM\|[integer]\|60}}

	Description: {{TAG\|NELM}} sets the maximum number of electronic SC (self-consistency) steps~~. For {{TAG\|ALGO}} = TIMEEV it sets the maximum number of time steps to be used~~.		Description: {{TAG\|NELM}} sets the maximum number of electronic SC (self-consistency) steps.
	----		----
	Normally, there is no need to change the default value: if the self-consistency loop does not converge within 40 steps, it will probably not converge at all. In this case you should reconsider the tags {{TAG\|IALGO}} or {{TAG\|ALGO}}, {{TAG\|LSUBROT}}, and the [[:Category:Density mixing\|mixing parameters]].		Normally, there is no need to change the default value: if the self-consistency loop does not converge within 40 steps, it will probably not converge at all. In this case you should reconsider the tags {{TAG\|IALGO}} or {{TAG\|ALGO}}, {{TAG\|LSUBROT}}, and the [[:Category:Density mixing\|mixing parameters]].

2024-02-08T10:39:36Z

← Older revision		Revision as of 10:39, 8 February 2024
Line 1:		Line 1:
	{{TAGDEF\|NELM\|[integer]\|60}}		{{TAGDEF\|NELM\|[integer]\|60}}

	Description: {{TAG\|NELM}} sets the maximum number of electronic SC (self-consistency) steps.		Description: {{TAG\|NELM}} sets the maximum number of electronic SC (self-consistency) steps. For {{TAG\|ALGO}} = TIMEEV it sets the maximum number of time steps to be used.
	----		----
	Normally, there is no need to change the default value: if the self-consistency loop does not converge within 40 steps, it will probably not converge at all. In this case you should reconsider the tags {{TAG\|IALGO}} or {{TAG\|ALGO}}, {{TAG\|LSUBROT}}, and the [[:Category:Density mixing\|mixing parameters]].		Normally, there is no need to change the default value: if the self-consistency loop does not converge within 40 steps, it will probably not converge at all. In this case you should reconsider the tags {{TAG\|IALGO}} or {{TAG\|ALGO}}, {{TAG\|LSUBROT}}, and the [[:Category:Density mixing\|mixing parameters]].

			The same stands for {{TAG\|ALGO}} = TIMEEV, as the value is set to be sufficient to ensure numerical stability when propagating in time. If you wish to set it by yourself, be advised that the input value must be greater than 100, otherwise VASP will ignore it and fall to the default settings.

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

2022-04-08T14:47:43Z

Related Tags and Sections

← Older revision		Revision as of 14:47, 8 April 2022
Line 5:		Line 5:
	Normally, there is no need to change the default value: if the self-consistency loop does not converge within 40 steps, it will probably not converge at all. In this case you should reconsider the tags {{TAG\|IALGO}} or {{TAG\|ALGO}}, {{TAG\|LSUBROT}}, and the [[:Category:Density mixing\|mixing parameters]].		Normally, there is no need to change the default value: if the self-consistency loop does not converge within 40 steps, it will probably not converge at all. In this case you should reconsider the tags {{TAG\|IALGO}} or {{TAG\|ALGO}}, {{TAG\|LSUBROT}}, and the [[:Category:Density mixing\|mixing parameters]].

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|NELMDL}},		{{TAG\|NELMDL}},
	{{TAG\|NELMIN}}		{{TAG\|NELMIN}}
Line 12:		Line 12:
	----		----

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

2022-04-06T14:33:55Z

← Older revision		Revision as of 14:33, 6 April 2022
Line 1:		Line 1:
	{{TAGDEF\|NELM\|[integer]\|60}}		{{TAGDEF\|NELM\|[integer]\|60}}

	Description: {{TAG\|NELM}} sets the maximum number of electronic SC (~~selfconsistency~~) steps ~~which may be performed~~.		Description: {{TAG\|NELM}} sets the maximum number of electronic SC (self-consistency) steps.
	----		----
	Normally, there is no need to change the default value: if the self-consistency loop does not converge within 40 steps, it will probably not converge at all. In this case you should reconsider the tags {{TAG\|IALGO}} or {{TAG\|ALGO}}, {{TAG\|LSUBROT}}, and the [[:Category:~~Mixing~~\|mixing-parameters]].		Normally, there is no need to change the default value: if the self-consistency loop does not converge within 40 steps, it will probably not converge at all. In this case you should reconsider the tags {{TAG\|IALGO}} or {{TAG\|ALGO}}, {{TAG\|LSUBROT}}, and the [[:Category:Density mixing\|mixing parameters]].

	== Related Tags and Sections ==		== Related Tags and Sections ==
Line 12:		Line 12:
	----		----

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

2019-04-19T10:30:13Z

← Older revision		Revision as of 10:30, 19 April 2019
Line 11:		Line 11:
	{{sc\|NELM\|Examples\|Examples that use this tag}}		{{sc\|NELM\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

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

2019-03-03T11:12:11Z

← Older revision		Revision as of 11:12, 3 March 2019
Line 13:		Line 13:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

2017-03-20T10:43:28Z

← Older revision		Revision as of 10:43, 20 March 2017
Line 9:		Line 9:
	{{TAG\|NELMIN}}		{{TAG\|NELMIN}}

	~~== Example Calculations using this Tag ==~~		{{sc\|NELM\|Examples\|Examples that use this tag}}
	{{~~TAG~~\|~~bandgap of Si in GW}}, {{TAG~~\|~~bandstructure of SrVO3 in GW}}, {{TAG~~\|~~dielectric properties of Si}}, {{TAG\|Dielectric properties of Si using BSE}}, {{TAG\|Equilibrium volume of Si in the RPA}}, {{TAG\|Model BSE calculation on Si}}, {{TAG\|Si HSE bandstructure~~}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

2017-02-24T11:18:22Z

Example Calculations using this Tag

← Older revision		Revision as of 11:18, 24 February 2017
Line 10:		Line 10:

	== Example Calculations using this Tag ==		== Example Calculations using this Tag ==
	{{TAG\|bandgap of Si in GW}}, {{TAG\|bandstructure of SrVO3 in GW}}, {{TAG\|dielectric properties of Si}}		{{TAG\|bandgap of Si in GW}}, {{TAG\|bandstructure of SrVO3 in GW}}, {{TAG\|dielectric properties of Si}}, {{TAG\|Dielectric properties of Si using BSE}}, {{TAG\|Equilibrium volume of Si in the RPA}}, {{TAG\|Model BSE calculation on Si}}, {{TAG\|Si HSE bandstructure}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

2017-02-15T15:34:40Z

← Older revision		Revision as of 15:34, 15 February 2017
Line 9:		Line 9:
	{{TAG\|NELMIN}}		{{TAG\|NELMIN}}

			== Example Calculations using this Tag ==
			{{TAG\|bandgap of Si in GW}}, {{TAG\|bandstructure of SrVO3 in GW}}, {{TAG\|dielectric properties of Si}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

← Older revision		Revision as of 05:52, 20 June 2024
Line 12:		Line 12:

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

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