Clarification on potpaw_PBE versions

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Clarification on potpaw_PBE versions

Postby MelissaH » Sat Dec 10, 2016 6:52 pm

Would you please clarify which potpaw_PBE files are recommended for use with PBE calculations? From previous messages and the manual, I understand that the potpaw_PBE.52 and potpaw_PBE.54 files contain information on kinetic energy that is needed for use with meta-GGAs. My naive expectation was that I should use the "potpaw_PBE.54" files for all calculations, since those correspond to the most recent release. Nevertheless, closer inspection showed that some of the POTCARs in potpaw_PBE correspond to newer builds than those in the later releases. Take Cl for example:

potpaw_PBE/Cl/POTCAR: PAW_PBE Cl 17Jan2003
potpaw_PBE.52/Cl/POTCAR: PAW_PBE Cl 06Sep2000
potpaw_PBE.54/Cl/POTCAR: PAW_PBE Cl 06Sep2000

So should the potpaw_PBE files be used with calculations that do not use meta-GGAs?

Thanks for the clarification,

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Re: Clarification on potpaw_PBE versions

Postby admin » Mon Dec 12, 2016 3:55 pm

It is like you expected.
52 and 54 should be used with meta-GGAs.
POTPAW_PBE can be used with calculations that do not use meta-GGAs.
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