LRPAFORCE: Difference between revisions

Revision as of 16:59, 21 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 computing 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 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 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 RPA forces on each ion.
-For instance
+For instance,
   {{TAGBL|ALGO}} = RPAR ;  LRPAFORCE = .TRUE.
 computes the RPA total energy with corresponding forces, while
   {{TAGBL|ALGO}} = G0W0R ; LRPAFORCE = .TRUE.
-determines in addition the QP-energies in the GW approximation.
+determines in addition the quasiparticle energies within the GW approximation.
-This tag can be used in combination with the usual relaxation options {{TAG|IBRION}} and {{TAG|NSW}}.
+The {{TAG|LRPAFORCE}} tag can be used in combination with the standard relaxation options {{TAG|IBRION}} and {{TAG|NSW}}.
-{{NB|important|The RPA stress tensor is not available.}} Only {{TAG|ISIF}}=0 is supported.
+{{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 Sections ==
+== Related tags and articles ==
 {{TAG|NBANDS}},
 {{TAG|ALGO}},
 {{TAG|IBRION}},
 {{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}}
 ----
-[[Category:INCAR]][[Category:GW]][[Category:Low-scaling GW]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]]
+[[Category:INCAR]][[Category:GW]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]]