LRPAFORCE: Difference between revisions
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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 is optionally used in the low-scaling [[ACFDT/RPA_calculations|RPA calculations]] or [[GW_calculations| GW calculations]] and allows to compute the RPA forces on each ion. | ||
{{TAGBL|ALGO}} = RPAR | For instance | ||
LRPAFORCE = .TRUE. | {{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. | |||
This tag can be used in combination with the usual relaxation options {{TAG|IBRION}} and {{TAG|NSW}}. | 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 {{TAGBL|ISIF}}=0 is supported. | ||
Revision as of 16:40, 22 November 2021
LRPAFORCE = .TRUE. | .FALSE.
Default: LRPAFORCE = .FALSE.
Description: LRPAFORCE=.TRUE. calculates forces in the RPA.
Available as of VASP.6.1.
This tag is optionally used in the low-scaling RPA calculations or GW calculations and 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.
Related Tags and Sections
NBANDS, ALGO, IBRION, NSW, POTIM