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PAW for M06-L calculations
Posted: Tue May 21, 2013 9:28 pm
by ahyla
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?
PAW for M06-L calculations
Posted: Sat May 25, 2013 8:10 pm
by WolverBean
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).
PAW for M06-L calculations
Posted: Sun Jul 21, 2013 2:16 am
by mtgarvey
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.
PAW for M06-L calculations
Posted: Wed Jul 24, 2013 4:00 am
by WolverBean
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.