The question about the chose of POTCAR
Posted: 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?
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?