LRPAFORCE: Difference between revisions

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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.  
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[[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 ==

Revision as of 08:56, 31 January 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