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