LRPAFORCE: Difference between revisions

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.

@@ Line 5: / Line 5: @@
 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,
   {{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]]
+== References ==