LRPAFORCE - Revision history

Kaltakm at 15:24, 17 March 2026

2026-03-17T15:24:59Z

← Older revision		Revision as of 15:24, 17 March 2026
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	{{NB\|mind\|The RPA stress tensor is not available.}}		{{NB\|mind\|The RPA stress tensor is not available.}}
	{{NB\|warning\|Only {{TAG\|ISIF}}{{=}}0 is supported.}}		{{NB\|warning\|Only {{TAG\|ISIF}}{{=}}0 is supported.}}
			{{NB\|warning\|Using {{TAG\|LDAU\|.TRUE.}} with {{TAG\|LRPAFORCE}} introduces double counting errors prior to version 6.6.0.}}

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

Kaltakm at 14:47, 24 February 2025

2025-02-24T14:47:56Z

Kaltakm: /* Related tags and articles */

2025-02-24T13:55:37Z

Kaltakm: /* Related tags and articles */

2025-02-24T13:54:52Z

Kaltakm at 11:48, 10 December 2024

2024-12-10T11:48:20Z

← Older revision		Revision as of 11:48, 10 December 2024
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	This tag can be optionally set in low-scaling [[ACFDT/RPA_calculations#RPAFORCES\|RPA calculations]] or [[GW_calculations#RPAFORCES\| GW calculations]]. It allows computing the [[Forces#RPA-forces\|RPA forces]]{{cite\|ramberger:prl:118}} on each ion.		This tag can be optionally set in low-scaling [[ACFDT/RPA_calculations#RPAFORCES\|RPA calculations]] or [[GW_calculations#RPAFORCES\| GW calculations]]. It allows computing the [[Forces#RPA-forces\|RPA forces]]{{cite\|ramberger:prl:118}} on each ion.
	~~For instance,~~		Setting
	{{TAGBL\|ALGO}} = RPAR ; LRPAFORCE = .TRUE.		{{TAGBL\|ALGO}} = RPAR ; LRPAFORCE = .TRUE.
	~~computes the RPA total energy with corresponding forces, while~~		or equivalently
	{{TAGBL\|ALGO}} = G0W0R ; LRPAFORCE = .TRUE.		{{TAGBL\|ALGO}} = G0W0R ; LRPAFORCE = .TRUE.
	determines ~~in addition~~ the quasiparticle energies within the GW approximation.		determines the RPA total energy with corresponding forces and the quasiparticle energies within the GW approximation.

	The {{TAG\|LRPAFORCE}} tag can be used in combination with the standard relaxation options {{TAG\|IBRION}} and {{TAG\|NSW}}.		The {{TAG\|LRPAFORCE}} tag can be used in combination with the standard relaxation options {{TAG\|IBRION}} and {{TAG\|NSW}}.

Kresse: Added pointers to NMAXFOCKAE and PRECFOCK.

2024-12-09T16:44:04Z

Added pointers to NMAXFOCKAE and PRECFOCK.

← Older revision		Revision as of 16:44, 9 December 2024
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	The {{TAG\|LRPAFORCE}} tag can be used in combination with the standard relaxation options {{TAG\|IBRION}} and {{TAG\|NSW}}.		The {{TAG\|LRPAFORCE}} tag can be used in combination with the standard relaxation options {{TAG\|IBRION}} and {{TAG\|NSW}}.

			Generally, the energy calculated by the RPA can be quite noisy as a function of the ionic positions, in particular, if {{TAG\|PRECFOCK}} = FAST and {{TAG\|NMAXFOCKAE}} = 1 is set
			(these are the default values for RPA calculations). Most of the noise is related to the exact exchange energy, and we are working on methods to improve this issue.
			Currently, to reduce the noise in the energy and forces, it is sensible to set {{TAG\|PRECFOCK}} = Normal (typically doubling the execution time and memory requirement). It is also possible to set {{TAG\|LMAXFOCKAE}} = -1 (which implicitly sets {{TAG\|NMAXFOCKAE}} = 0). This makes the correlation energies and the related forces less noisy, but technically less accurate (i.e. part of the correlation energy will be missing at high transition energies).
			Overall, RPA forces must be used carefully and only after extensive testing of all relevant parameters.

	{{NB\|mind\|The RPA stress tensor is not available.}}		{{NB\|mind\|The RPA stress tensor is not available.}}
	{{NB\|warning\|Only {{TAG\|ISIF}}{{=}}0 is supported.}}		{{NB\|warning\|Only {{TAG\|ISIF}}{{=}}0 is supported.}}

Kresse: Forces are supported for metals

2024-12-09T16:25:59Z

Forces are supported for metals

← Older revision		Revision as of 16:25, 9 December 2024
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	{{NB\|mind\|The RPA stress tensor is not available.}}		{{NB\|mind\|The RPA stress tensor is not available.}}
	{{NB\|warning\|Only {{TAG\|ISIF}}{{=}}0 is supported.}}		{{NB\|warning\|Only {{TAG\|ISIF}}{{=}}0 is supported.}}
	~~{{NB\|warning\|RPA forces for metals are currently not supported.}}~~

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

Huebsch at 06:31, 21 February 2024

2024-02-21T06:31:40Z

← Older revision		Revision as of 06:31, 21 February 2024
Line 29:		Line 29:
	----		----

	[[Category:INCAR tag]][[Category:GW ~~method~~]][[Category:Molecular dynamics]][[Category:Ionic minimization]][[Category:Forces]][[Category:Low-scaling GW and RPA~~]][[Category:VASP6~~]]		[[Category:INCAR tag]][[Category:GW]][[Category:Molecular dynamics]][[Category:Ionic minimization]][[Category:Forces]][[Category:Low-scaling GW and RPA]]

	== References ==		== References ==

Jona at 08:56, 31 January 2024

2024-01-31T08:56:23Z

← Older revision		Revision as of 08:56, 31 January 2024
Line 5:		Line 5:
	Available as of VASP.6.1.		Available as of VASP.6.1.

	This tag can be optionally set in low-scaling [[ACFDT/RPA_calculations#RPAFORCES\|RPA calculations]] or [[GW_calculations#RPAFORCES\| GW calculations]]. It allows computing the RPA forces on each ion.		This tag can be optionally set in low-scaling [[ACFDT/RPA_calculations#RPAFORCES\|RPA calculations]] or [[GW_calculations#RPAFORCES\| GW calculations]]. It allows computing the [[Forces#RPA-forces\|RPA forces]]{{cite\|ramberger:prl:118}} on each ion.
	For instance,		For instance,
	{{TAGBL\|ALGO}} = RPAR ; LRPAFORCE = .TRUE.		{{TAGBL\|ALGO}} = RPAR ; LRPAFORCE = .TRUE.
Line 30:		Line 30:

	[[Category:INCAR tag]][[Category:GW method]][[Category:Molecular dynamics]][[Category:Ionic minimization]][[Category:Forces]][[Category:Low-scaling GW and RPA]][[Category:VASP6]]		[[Category:INCAR tag]][[Category:GW method]][[Category:Molecular dynamics]][[Category:Ionic minimization]][[Category:Forces]][[Category:Low-scaling GW and RPA]][[Category:VASP6]]

			== References ==

Kaltakm at 10:16, 11 July 2022

2022-07-11T10:16:18Z

← Older revision		Revision as of 10:16, 11 July 2022
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	----		----

	[[Category:INCAR tag]][[Category:GW method]][[Category:Molecular dynamics]][[Category:Ionic minimization]][[Category:Forces]]		[[Category:INCAR tag]][[Category:GW method]][[Category:Molecular dynamics]][[Category:Ionic minimization]][[Category:Forces]][[Category:Low-scaling GW and RPA]][[Category:VASP6]]

← Older revision		Revision as of 13:55, 24 February 2025
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	== Related tags and articles ==		== Related tags and articles ==
			{{TAG\|IBRION}},
			{{TAG\|NSW}},
			{{TAG\|ALGO}},
	{{TAG\|NBANDS}},		{{TAG\|NBANDS}},
	{{TAG\|NMAXFOCKAE}},		{{TAG\|NMAXFOCKAE}},
	~~{{TAG\|ALGO}},~~
	~~{{TAG\|IBRION}},~~
	~~{{TAG\|NSW}},~~
	~~{{TAG\|POTIM}},~~
	[[ACFDT/RPA_calculations#RPAFORCES\|RPA calculations]],		[[ACFDT/RPA_calculations#RPAFORCES\|RPA calculations]],
	[[GW_calculations#RPAFORCES\| GW calculations]]		[[GW_calculations#RPAFORCES\| GW calculations]]

← Older revision		Revision as of 13:54, 24 February 2025
Line 24:		Line 24:
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|NBANDS}},		{{TAG\|NBANDS}},
			{{TAG\|NMAXFOCKAE}},
	{{TAG\|ALGO}},		{{TAG\|ALGO}},
	{{TAG\|IBRION}},		{{TAG\|IBRION}},

← Older revision		Revision as of 16:44, 9 December 2024
Line 13:		Line 13:

	The {{TAG\|LRPAFORCE}} tag can be used in combination with the standard relaxation options {{TAG\|IBRION}} and {{TAG\|NSW}}.		The {{TAG\|LRPAFORCE}} tag can be used in combination with the standard relaxation options {{TAG\|IBRION}} and {{TAG\|NSW}}.

			Generally, the energy calculated by the RPA can be quite noisy as a function of the ionic positions, in particular, if {{TAG\|PRECFOCK}} = FAST and {{TAG\|NMAXFOCKAE}} = 1 is set
			(these are the default values for RPA calculations). Most of the noise is related to the exact exchange energy, and we are working on methods to improve this issue.
			Currently, to reduce the noise in the energy and forces, it is sensible to set {{TAG\|PRECFOCK}} = Normal (typically doubling the execution time and memory requirement). It is also possible to set {{TAG\|LMAXFOCKAE}} = -1 (which implicitly sets {{TAG\|NMAXFOCKAE}} = 0). This makes the correlation energies and the related forces less noisy, but technically less accurate (i.e. part of the correlation energy will be missing at high transition energies).
			Overall, RPA forces must be used carefully and only after extensive testing of all relevant parameters.

	{{NB\|mind\|The RPA stress tensor is not available.}}		{{NB\|mind\|The RPA stress tensor is not available.}}
	{{NB\|warning\|Only {{TAG\|ISIF}}{{=}}0 is supported.}}		{{NB\|warning\|Only {{TAG\|ISIF}}{{=}}0 is supported.}}

← Older revision		Revision as of 14:47, 24 February 2025
Line 12:		Line 12:
	determines the RPA total energy with corresponding forces and the quasiparticle energies within the GW approximation.		determines the RPA total energy with corresponding forces and the quasiparticle energies within the GW approximation.

	The {{TAG\|LRPAFORCE}} tag can be used in combination with the standard relaxation options {{TAG\|IBRION}} and {{TAG\|NSW}}.		The {{TAG\|LRPAFORCE}} tag can be used in combination with the standard relaxation options {{TAG\|IBRION}} and {{TAG\|NSW}} as explained in the corresponding [[ACFDT/RPA_calculations#RPAFORCES\|RPA calculations guide]].

	Generally, the energy calculated by the RPA can be quite noisy as a function of the ionic positions, in particular, if {{TAG\|PRECFOCK}} = FAST and {{TAG\|NMAXFOCKAE}} = 1 is set		Generally, the energy calculated by the RPA can be quite noisy as a function of the ionic positions, in particular, if {{TAG\|PRECFOCK}} = FAST and {{TAG\|NMAXFOCKAE}} = 1 is set
Line 18:		Line 18:
	Currently, to reduce the noise in the energy and forces, it is sensible to set {{TAG\|PRECFOCK}} = Normal (typically doubling the execution time and memory requirement). It is also possible to set {{TAG\|LMAXFOCKAE}} = -1 (which implicitly sets {{TAG\|NMAXFOCKAE}} = 0). This makes the correlation energies and the related forces less noisy, but technically less accurate (i.e. part of the correlation energy will be missing at high transition energies).		Currently, to reduce the noise in the energy and forces, it is sensible to set {{TAG\|PRECFOCK}} = Normal (typically doubling the execution time and memory requirement). It is also possible to set {{TAG\|LMAXFOCKAE}} = -1 (which implicitly sets {{TAG\|NMAXFOCKAE}} = 0). This makes the correlation energies and the related forces less noisy, but technically less accurate (i.e. part of the correlation energy will be missing at high transition energies).
	Overall, RPA forces must be used carefully and only after extensive testing of all relevant parameters.		Overall, RPA forces must be used carefully and only after extensive testing of all relevant parameters.

	{{NB\|mind\|The RPA stress tensor is not available.}}		{{NB\|mind\|The RPA stress tensor is not available.}}
	{{NB\|warning\|Only {{TAG\|ISIF}}{{=}}0 is supported.}}		{{NB\|warning\|Only {{TAG\|ISIF}}{{=}}0 is supported.}}
Line 30:		Line 29:
	[[ACFDT/RPA_calculations#RPAFORCES\|RPA calculations]],		[[ACFDT/RPA_calculations#RPAFORCES\|RPA calculations]],
	[[GW_calculations#RPAFORCES\| GW calculations]]		[[GW_calculations#RPAFORCES\| GW calculations]]

	{{sc\|LRPAFORCE\|Examples\|Examples that use this tag}}		{{sc\|LRPAFORCE\|Examples\|Examples that use this tag}}
	----		----

	[[Category:INCAR tag]][[Category:GW]][[Category:Molecular dynamics]][[Category:Ionic minimization]][[Category:Forces]][[Category:Low-scaling GW and RPA]]		[[Category:INCAR tag]][[Category:GW]][[Category:Molecular dynamics]][[Category:Ionic minimization]][[Category:Forces]][[Category:Low-scaling GW and RPA]]

	== References ==		== References ==