[QE-users] problems in graphene simulation

[Paolo Giannozzi]

On Fri, Sep 27, 2019 at 10:03 AM Haider Abbas <haiderabbasphy at gmail.com>
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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