NFREE - Revision history

Schlipf at 06:41, 8 April 2025

2025-04-08T06:41:49Z

← Older revision		Revision as of 06:41, 8 April 2025
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	:(i) If {{TAG\|NFREE}} is set, only up to {{TAG\|NFREE}} ionic steps are kept in the iteration history (the rank of the approximate Hessian matrix is not larger than {{TAG\|NFREE}}).		:(i) If {{TAG\|NFREE}} is set, only up to {{TAG\|NFREE}} ionic steps are kept in the iteration history (the rank of the approximate Hessian matrix is not larger than {{TAG\|NFREE}}).

	:(ii) If {{TAG\|NFREE}} is '''not''' specified, the criterion whether information is removed from the iteration history is based on the eigenvalue spectrum of the inverse Hessian matrix: if one eigenvalue of the inverse Hessian matrix is larger than 8, information from previous steps is discarded. For complex problems {{TAG\|NFREE}} can usually be set to a rather large value (i.e. 10-20), however systems of low dimensionality require a careful setting of {{TAG\|NFREE}} (or preferably an exact counting of the number of degrees of freedom). To increase {{TAG\|NFREE}} beyond 20 rarely improves convergence. If {{TAG\|NFREE}} is set to too large, the RMM-DIIS algorithm might diverge.		:(ii) If {{TAG\|NFREE}} is '''not''' specified, the criterion whether information is removed from the iteration history is based on the eigenvalue spectrum of the inverse Hessian matrix: if one eigenvalue of the inverse Hessian matrix is larger than 8, information from previous steps is discarded.
			:For complex problems {{TAG\|NFREE}} can usually be set to a rather large value (i.e. 10-20), however systems of low dimensionality require a careful setting of {{TAG\|NFREE}} (or preferably an exact counting of the number of degrees of freedom). To increase {{TAG\|NFREE}} beyond 20 rarely improves convergence. If {{TAG\|NFREE}} is set to too large, the RMM-DIIS algorithm might diverge.
	</span>		</span>
	<span>		<span>

Huebsch at 08:27, 7 April 2022

2022-04-07T08:27:20Z

← Older revision		Revision as of 08:27, 7 April 2022
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	:For {{TAG\|NFREE}}=1, only a single displacement is applied (it is strongly recommend to avoid {{TAG\|NFREE}}=1).		:For {{TAG\|NFREE}}=1, only a single displacement is applied (it is strongly recommend to avoid {{TAG\|NFREE}}=1).

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|IBRION}},		{{TAG\|IBRION}},
	{{TAG\|POTIM}}		{{TAG\|POTIM}}
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	----		----

	[[Category:INCAR]][[Category:~~Structural Optimization~~]][[Category:Molecular ~~Dynamics]][[Category:Ionic Minimization Methods]][[Category:Lattice Vibrations~~]][[Category:Phonons]]		[[Category:INCAR tag]][[Category:Ionic minimization]][[Category:Molecular dynamics]][[Category:Phonons]]

Karsai: /* Related Tags and Sections */

2019-04-19T10:33:18Z

Related Tags and Sections

← Older revision		Revision as of 10:33, 19 April 2019
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	{{sc\|NFREE\|Examples\|Examples that use this tag}}		{{sc\|NFREE\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:Structural Optimization]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]][[Category:Lattice Vibrations]][[Category:Phonons]]		[[Category:INCAR]][[Category:Structural Optimization]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]][[Category:Lattice Vibrations]][[Category:Phonons]]

Karsai at 07:45, 9 April 2019

2019-04-09T07:45:25Z

← Older revision		Revision as of 07:45, 9 April 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Structural Optimization]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]]		[[Category:INCAR]][[Category:Structural Optimization]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]][[Category:Lattice Vibrations]][[Category:Phonons]]

Karsai at 18:38, 7 March 2019

2019-03-07T18:38:37Z

← Older revision		Revision as of 18:38, 7 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]]		[[Category:INCAR]][[Category:Structural Optimization]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]]

Karsai at 14:35, 22 February 2019

2019-02-22T14:35:35Z

← Older revision		Revision as of 14:35, 22 February 2019
Line 42:		Line 42:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Molecular Dynamics]]		[[Category:INCAR]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]]

Karsai at 17:19, 15 February 2019

2019-02-15T17:19:40Z

← Older revision		Revision as of 17:19, 15 February 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Karsai at 10:44, 20 March 2017

2017-03-20T10:44:14Z

← Older revision		Revision as of 10:44, 20 March 2017
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	{{TAG\|POTIM}}		{{TAG\|POTIM}}

	~~== Example Calculations using this Tag ==~~		{{sc\|NFREE\|Examples\|Examples that use this tag}}
	{{~~TAG~~\|~~CO vibration}}, {{TAG~~\|~~Dielectric properties of SiC}}, {{TAG~~\|~~H2O}}, {{TAG\|H2O vibration}}, {{TAG\|Vibrational frequencies of CO on Ni 111 surface~~}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Karsai: /* Example Calculations using this Tag */

2017-02-16T09:31:27Z

Example Calculations using this Tag

← Older revision		Revision as of 09:31, 16 February 2017
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	== Example Calculations using this Tag ==		== Example Calculations using this Tag ==
	{{TAG\|CO ~~Vibration~~}}, {{TAG\|Dielectric properties of SiC}}, {{TAG\|H2O}}, {{TAG\|H2O vibration}}, {{TAG\|Vibrational frequencies of CO on Ni 111 surface}}		{{TAG\|CO vibration}}, {{TAG\|Dielectric properties of SiC}}, {{TAG\|H2O}}, {{TAG\|H2O vibration}}, {{TAG\|Vibrational frequencies of CO on Ni 111 surface}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Karsai at 09:31, 16 February 2017

2017-02-16T09:31:19Z

← Older revision		Revision as of 09:31, 16 February 2017
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	{{TAG\|IBRION}},		{{TAG\|IBRION}},
	{{TAG\|POTIM}}		{{TAG\|POTIM}}

			== Example Calculations using this Tag ==
			{{TAG\|CO Vibration}}, {{TAG\|Dielectric properties of SiC}}, {{TAG\|H2O}}, {{TAG\|H2O vibration}}, {{TAG\|Vibrational frequencies of CO on Ni 111 surface}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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