Requests for technical support from the VASP group should be posted in the VASP-forum.

LSUBROT

From Vaspwiki
Revision as of 12:23, 12 August 2019 by Kresse (talk | contribs)
Jump to navigationJump to search

LSUBROT = .FALSE. | .TRUE. 

Default: SUBROT = .FALSE.

Description: LSUBROT determines whether an optimal rotation matrix between the occupied and unoccupied block is sought when a direct optimization of the energy functional is performed (i.e. ALGO=All | Damped). The corresponding algorithm is unpublished. LSUBROT =.FALSE. is the standard algorithm, in which the rotation matrix between occupied and unoccupied orbitals is determined essentially using Loewdin perturbation theory.