LRPAFORCE: Difference between revisions
(Created page with "{{TAGDEF|LRPAFORCE|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LRPAFORCE}}=.TRUE. calculates forces in the RPA. ---- Available as of VASP.6.1. This tag is optionally u...") |
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LRPAFORCE = .TRUE. | LRPAFORCE = .TRUE. | ||
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 | {{NB|important|The RPA stress tensor is not available.}} Only {{TAGBL|ISIF}}=0 is supported. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 16:36, 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 RPA calculations and allows to compute the RPA forces on each ion.
ALGO = RPAR LRPAFORCE = .TRUE.
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