The question about the chose of POTCAR

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jun_liu
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The question about the chose of POTCAR

#1 Post by jun_liu » Sun Jun 27, 2021 6:14 am

Dear all
The official website (wiki/index.php/Available_PAW_potentials) has such a narrative about whether p states should be regarded as valence electrons in the selection of d-element. Based on experience, how can the eigenenergy of the p state be obtained?

martin.schlipf
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Re: The question about the chose of POTCAR

#2 Post by martin.schlipf » Mon Jun 28, 2021 12:44 pm

Well, you do the calculation for a similar environment including the p states and obtain the eigenstates from the VASP output. Similar environment in this case means that you should have a similar oxidation state.

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