pseudo-potential with new partition of core and valence electrons

[Yongnian Qi]

Dear experts,
I have tried to model the high temperature behavior of silicon, using a different pseudo-potential, which treats the 2s and 2p as valence electrons as well. However, I cannot find this kind of pseudo-potential, and the pseudo-potential created by ATOMPAW only support ABINIT and QE code. Can you give me some suggestions? any help will be of great appreciate.
Best regards,
Yongnian, Qi

[Krack Matthias (PSI)]

Hello

 

You can try an all-electron calculation (POTENTIAL ALL) using the GAPW method instead of the default GPW method.

 

Matthias

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[Yongnian Qi]

Dear  Matthias,

      I would like to apologize for my late response because that the gmail cannot be received normally in China, and thank you for your suggestions, I will have a try.

Best wishes,

Yongnian Qi