VASP and DFT
Posted: 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
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