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shankar1729 / jdftx

JDFTx: software for joint density functional theory
http://jdftx.org
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pseudopotential meta-gga functional #303

Closed wamuriel closed 9 months ago

wamuriel commented 12 months ago

Dear Shankar,

I want to perform calculations with the SCAN functional, and I understand that to do so the pseudopotential must contain kinetic energy density. I would like to know if the pseudopotentials that are distributed with the code are suitable for use with meta-gga functionals.

Kind regards

Wilver

shankar1729 commented 12 months ago

Hi Wilver,

Most pseudopotential sets are generated using LDA or PBE exchange-correlation functionals, and do not contain KE density. Correspondingly, meta-GGA calculations are often done with PBE pseudopotentials.

JDFTx does not need KE density in the pseudopotential for meta-GGAs, but it does require the pseudopotential to be norm-conserving. So, you can use the SG15 pseudos installed along with the code, or you can get other norm-conserving ones, eg. from pseudo-DOJO.

Finally, to use SCAN, you would need to build with LibXC support.

Best, Shankar