LSUBROT: Difference between revisions

From VASP Wiki
(Created page with "{TAGDEF|LSUBROT|.FALSE. {{!}} .TRUE. {{!}} {{DEF|SUBROT|.FALSE.|}} Description: {{TAG|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccu...")
 
No edit summary
(One intermediate revision by the same user not shown)
Line 1: Line 1:
{TAGDEF|LSUBROT|.FALSE. {{!}} .TRUE. {{!}}
{{TAGDEF|LSUBROT|.FALSE. {{!}} .TRUE. }}


{{DEF|SUBROT|.FALSE.|}}
{{DEF|SUBROT|.FALSE.|}}


Description: {{TAG|LSUBROT}} determines whether an optimal rotation matrix between the occupied and unoccupied block is sought or not.
Description: {{TAG|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. {{TAG| ALGO}}=All {{!}} Damped). The corresponding algorithm is unpublished.  {{TAG|LSUBROT}} =.FALSE. is the standard algorithm, in which the rotation matrix between occupied and unoccupied orbitals is determined essentially using Loewdin perturbation theory.

Revision as of 12:23, 12 August 2019

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 The corresponding algorithm is unpublished.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.