[Pw_forum] pseudopotential

Hanghui Chen chenhanghuipwscf at gmail.com
Thu Dec 1 05:40:19 CET 2011


To QE developers,
      I am now trying to simulate some XAS spectrum. In order to take into
account the electron-hole interaction, I need to generate a pseudo
potential which has a hole in the 1s state of O. I am wondering whether
such a special psp of O is equivalent to a psp of F with reference
configuration 1s^{1}2s^{2}2p^{5} i.e. +1 configuration but with one
electron missing in the 1s state? Is that the way to generate such a
special O psp?
      Thank you very much.

Hanghui Chen
Department of Physics
Yale University
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