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).
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Available as of VASP.6.1.
Available as of VASP.6.1.


This tag is optionally used in [[ACFDT/RPA_calculations|RPA calculations]] and allows to compute 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.  
  {{TAGBL|ALGO}} = RPAR
For instance,
  LRPAFORCE = .TRUE.  
  {{TAGBL|ALGO}} = RPAR ; LRPAFORCE = .TRUE.  
This tag can be used in combination with the usual relaxation options {{TAG|IBRION}} and {{TAG|NSW}}.
computes the RPA total energy with corresponding forces, while
{{NB|important|The RPA stress tensor is not available.}} Only {{TAGBL|ISIF}}=0 is supported.  
{{TAGBL|ALGO}} = G0W0R ; LRPAFORCE = .TRUE.
determines in addition the quasiparticle energies within the GW approximation.  


== Related Tags and Sections ==
The {{TAG|LRPAFORCE}} tag can be used in combination with the standard relaxation options {{TAG|IBRION}} and {{TAG|NSW}}.
{{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 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}}
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[[Category:INCAR]][[Category:GW]][[Category:Low-scaling GW]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]]
[[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

Examples that use this tag


References