LRPAFORCE

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Revision as of 12:50, 20 December 2021 by Huebsch (talk | contribs)

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.

Related Tags and Sections

NBANDS, ALGO, IBRION, NSW, POTIM

Examples that use this tag