[Pw_forum] Pseudopotential with semicore states

[e kb]

Dear de Gironcoli and espresso users,
  Thank you for replying
  Although I still have questionmarks in my mind about the explanation,
  I will work more on this.
   
  Thank you again,
   
  Emine Kucukbenli
   

Stefano de Gironcoli <degironc at sissa.it> wrote:
  Paolo or some other may correct me but this is how I think it is.

In order to generate the screened pseudopotential the KS equation must be 
inverted (for ONE pseudowavefunction per channel) and this is done using 
the semicore states that are nodeless.
In order to unscreen the potential one need the pseudocharge that is 
computed from all occupied states (both semicore and valence states).

Stefano de Gironcoli


 		
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