All requests for technical support from the VASP group must be addressed to: vasp.materialphysik@univie.ac.at

LOCPOT

From Vaspwiki
Jump to: navigation, search

The LOCPOT file contains the total local potential (in eV).

Available up from VASP version 2.0.

To write this file, the line

LVTOT = .TRUE.

must exist in the INCAR file. In the present version, the only electrostatic part of the potential is written (exchange correlation is not added). This is desirable for the evaluation of the work-function, because the electrostatic potential converges more rapidly to the vacuum level than the total potential. However if the exchange correlation potential is to be included, change one line in main.F:

! comment out the following line to add  exchange correlation
!         INFO%LEXCHG=-1
         CALL POTLOK(...)

Mind: Older versions might have had a different behavior, when they were retrieved from the server. Please always check yourself, whether main.F is working in the way you expect (simply search for LEXCHG=-1 in main.F). If the line LEXCHG=-1 is commented out, the exchange correlation is added. It is recommended to avoid wrap around errors, when evaluating LOCPOT. This can be done by specifying PREC=High in the INCAR file. The data arrangement on the LOCPOT file is similar to that of the CHGCAR file.


Contents