On Fri, Sep 27, 2019 at 10:03 AM Haider Abbas <[email protected]> wrote:
2- When I extract the PDOS, I have the contribution of 1S and 2P of carbon > atoms and 1 S contribution of hydrogen atoms only. 2 S contribution of > carbon is missing. > The PDOS is obtained by projecting over atomic valence (pseudo-)wavefunctions that are stored in the pseudopotential file. Unless your C PP is very strange, the PP file contains 2S and 2P states, not core 1S states. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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