[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111130/25da01a1/attachment.htm 


More information about the Pw_forum mailing list