LRPAFORCE: Difference between revisions

Revision as of 12:50, 20 December 2021

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 to compute the RPA forces 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 QP-energies in the GW approximation.

This tag can be used in combination with the usual relaxation options IBRION and NSW.

Important: The RPA stress tensor is not available.

Only ISIF=0 is supported.

Warning: RPA forces for metals are currently not supported.

@@ Line 1: / Line 1: @@
 {{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.
-This tag is optionally used in the low-scaling [[ACFDT/RPA_calculations#RPAFORCES|RPA calculations]] or [[GW_calculations#RPAFORCES| GW 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 to compute the RPA forces on each ion.
 For instance
   {{TAGBL|ALGO}} = RPAR ;  LRPAFORCE = .TRUE.
@@ Line 13: / Line 13: @@
 This tag can be used in combination with the usual relaxation options {{TAG|IBRION}} and {{TAG|NSW}}.
-{{NB|important|The RPA stress tensor is not available.}} Only {{TAGBL|ISIF}}=0 is supported.
+{{NB|important|The RPA stress tensor is not available.}} Only {{TAG|ISIF}}=0 is supported.
 {{NB|warning|RPA forces for metals are currently not supported.}}