Regarding mBJ/SCAN POTCAR

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sdeepmanav
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Regarding mBJ/SCAN POTCAR

#1 Post by sdeepmanav » Thu Feb 25, 2021 8:19 pm

Dear VASP users,

Is this the only LDA pseudopotential that can be used for the mBJ / SCAN meta-GGA functional? or Can we also use PBE POTCAR in these calculations? Can you please tell me about it ?

I grep the kinetic energy of the core electron from POTCAR file as suggested on the vasp wiki but it is only the LDA POTCAR that meets the criteria. Please correct me if I am wrong.

Thanks and Regards

Sandeep

marie-therese.huebsch
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Re: Regarding mBJ/SCAN POTCAR

#2 Post by marie-therese.huebsch » Wed Jul 28, 2021 3:32 am

Dear Sandeep,

In your question, you are referring to the requirement that the POTCAR file needs to contain information about the kinetic energy. Also PBE POTCAR files fulfill this requirement. Please consider getting the latest version of available PAW potentials from the VASP Portal.

Best regards,
Marie-Therese

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