A suggestion on all electron and valence electron calculations

Elk Users
  • mosahhar

    mosahhar - 2013-07-14

    Dear Elk developers
    Is it possible to add an option for all electron and valence electron calculations and a keyword to switch between either of these calculations, so that the user can choose either of these calculations?

    Thank you in advance

  • Markus

    Markus - 2013-07-17

    Hi Mosahhar,

    what do you mean by that? It is possible to do a frozen-core calculation with frozencr=true. This uses the atomic potential for the core states instead of the crystal effective potential. Further, you can move states into the core in the species files, see the manual.



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