VASP and DFT

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
Oscar_rp
Newbie
Newbie
Posts: 16
Joined: Fri May 16, 2008 12:57 pm
License Nr.: 826
Location: Erlangen
Contact:

VASP and DFT

#1 Post by Oscar_rp » Wed Jun 04, 2008 2:59 pm

Hello All VASP-users

I am very new in using VASP, and I have severals doubts I like to comment to clarify.
I wonder what I have to do to run a DFT-calcualtion using the PBE functional for example.

I have set the POTCAR from the POT_GGA directory and the INCAR-flag GGA=RP
but I am having a warning about the xc-exchange potential

-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You enforced a specific xc-type in the INCAR file, |
| a different type was found on the POTCAR file |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |
| |
-----------------------------------------------------------------------------

What I have to change in the INCAR file ?
Has anyone any example?
Is it sufficient to set the POTCAR to do a DFT calculation?

Many thanks
Oscar
Last edited by Oscar_rp on Wed Jun 04, 2008 2:59 pm, edited 1 time in total.

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

VASP and DFT

#2 Post by admin » Thu Jun 05, 2008 12:56 pm

please use the PAW-PBE pseudopotential for your calculations and define GGA=RP in INCAR, as you did to use rPBE XC.
The warning is written automatically is GGA is set to specify the XC-type explicitely, to remind you that it has been changed from the default type.
Last edited by admin on Thu Jun 05, 2008 12:56 pm, edited 1 time in total.

Post Reply