PAW for M06-L calculations
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PAW for M06-L calculations
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?
Last edited by ahyla on Tue May 21, 2013 9:28 pm, edited 1 time in total.
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PAW for M06-L calculations
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).
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).
Last edited by WolverBean on Sat May 25, 2013 8:10 pm, edited 1 time in total.
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PAW for M06-L calculations
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.
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.
Last edited by mtgarvey on Sun Jul 21, 2013 2:16 am, edited 1 time in total.
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PAW for M06-L calculations
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.
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.
Last edited by WolverBean on Wed Jul 24, 2013 4:00 am, edited 1 time in total.