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VASP and DFT

Posted: Wed Jun 04, 2008 2:59 pm
by Oscar_rp
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

VASP and DFT

Posted: Thu Jun 05, 2008 12:56 pm
by admin
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.