How to choose pseudopotential for GGA calculation?

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fzcsydl · #1 Post by **fzcsydl** » Fri Jul 02, 2010 7:27 pm

Anyone know what pseudopotential should be chosen for GGA PS method?
I got such warning when do GGA calcualtion,
-----------------------------------------------------------------------------
| |
| 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 |
| |
-----------------------------------------------------------------------------

Anyone know how to resolve this problem?
Thanks a lot!

forsdan · #2 Post by **forsdan** » Fri Jul 02, 2010 8:04 pm

To run GGA-PBEsol calculations you use the GGA-PBE potential and specify GGA=PS in the INCAR file.

The warning is written to remind you that the you are not using the same exchange-correlation functional as the POTCAR was generated with. There is no problem. This is the way it should be.

Cheers,
/Dan

hatdau · #3 Post by **hatdau** » Fri Jul 09, 2010 3:54 pm

Can someone tell me what GGA-PS method is?

forsdan · #4 Post by **forsdan** » Fri Jul 09, 2010 6:41 pm

PBEsol is a fairly recent exchange-correlation functional. For further details please see

http://prl.aps.org/abstract/PRL/v100/i13/e136406

Cheers,
/Dan