A suggestion on all electron and valence electron calculations

Elk Users
mosahhar
2013-07-14
2013-07-17
  • 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
    Mosahhar

     
  • 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.

    Markus

     

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