LRPAFORCE: Difference between revisions
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{{TAGDEF|LRPAFORCE|.TRUE. {{!}} .FALSE.|.FALSE.}} | {{TAGDEF|LRPAFORCE|.TRUE. {{!}} .FALSE.|.FALSE.}} | ||
Description: {{TAG|LRPAFORCE}}=.TRUE. calculates forces in the RPA. | Description: {{TAG|LRPAFORCE}}=.TRUE. calculates forces in the random-phase approximation (RPA). | ||
---- | ---- | ||
Available as of VASP.6.1. | Available as of VASP.6.1. | ||
This tag | 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. | ||
computes the RPA total energy with corresponding forces, while | computes the RPA total energy with corresponding forces, while | ||
{{TAGBL|ALGO}} = G0W0R ; LRPAFORCE = .TRUE. | {{TAGBL|ALGO}} = G0W0R ; LRPAFORCE = .TRUE. | ||
determines in addition the | determines in addition 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}}. | |||
{{NB| | {{NB|mind|The RPA stress tensor is not available.}} | ||
{{NB|warning|Only {{TAG|ISIF}}{{=}}0 is supported.}} | |||
{{NB|warning|RPA forces for metals are currently not supported.}} | |||
== Related | == Related tags and articles == | ||
{{TAG|NBANDS}}, | {{TAG|NBANDS}}, | ||
{{TAG|ALGO}}, | {{TAG|ALGO}}, | ||
{{TAG|IBRION}}, | {{TAG|IBRION}}, | ||
{{TAG|NSW}}, | {{TAG|NSW}}, | ||
{{TAG|POTIM}} | {{TAG|POTIM}}, | ||
[[ACFDT/RPA_calculations#RPAFORCES|RPA calculations]], | |||
[[GW_calculations#RPAFORCES| GW calculations]] | |||
{{sc|LRPAFORCE|Examples|Examples that use this tag}} | {{sc|LRPAFORCE|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR]][[Category:GW]][[Category: | [[Category:INCAR tag]][[Category:GW]][[Category:Molecular dynamics]][[Category:Ionic minimization]][[Category:Forces]][[Category:Low-scaling GW and RPA]] | ||
== References == | |||
Latest revision as of 06:31, 21 February 2024
LRPAFORCE = .TRUE. | .FALSE.
Default: LRPAFORCE = .FALSE.
Description: LRPAFORCE=.TRUE. calculates forces in the random-phase approximation (RPA).
Available as of VASP.6.1.
This tag can be optionally set in low-scaling RPA calculations or GW calculations. It allows computing the RPA forces[1] on each ion. For instance,
ALGO = RPAR ; LRPAFORCE = .TRUE.
computes the RPA total energy with corresponding forces, while
ALGO = G0W0R ; LRPAFORCE = .TRUE.
determines in addition the quasiparticle energies within the GW approximation.
The LRPAFORCE tag can be used in combination with the standard relaxation options IBRION and NSW.
| Mind: The RPA stress tensor is not available. |
| Warning: Only ISIF=0 is supported. |
| Warning: RPA forces for metals are currently not supported. |
Related tags and articles
NBANDS, ALGO, IBRION, NSW, POTIM, RPA calculations, GW calculations