PAW for M06-L calculations

Message

ahyla · #1 Post by **ahyla** » Tue May 21, 2013 9:28 pm

Hello, I am trying to perform some calculations with the M06-L meta GGA functional and want to use PAW potentials. I am wondering from which PAW directory (potpaw, potpaw_GGA, potpaw_PBE) should I get the POTCAR files to perform the calculations?

WolverBean · #2 Post by **WolverBean** » Sat May 25, 2013 8:10 pm

ahyla,

use the potpaw_PBE.52 cores. That is, use the PBE cores that were released with vasp 5.2. These contain the required kinetic energy density information (the older PBE cores did not contain this, and therefore cannot be used with M06-L).

mtgarvey · #3 Post by **mtgarvey** » Sun Jul 21, 2013 2:16 am

Hello,

I would also like to use the M06-L meta-GGA functional. Our group only has VASP 4.6. Is it possible to use the M06-L functional with VASP 4.6 or do we finally have to upgrade?

Thanks in advance to anyone who can answer this.

WolverBean · #4 Post by **WolverBean** » Wed Jul 24, 2013 4:00 am

mtgarvey,

If you're looking for an excuse to upgrade, you've found it. M06-L is only available in VASP 5.3.2 and higher. You will also need the new PAW cores that come with VASP 5, since these contain kinetic energy density information that M06-L requires.