[Pw_forum] NSCF calculation

Lorenzo Paulatto Lorenzo.Paulatto at impmc.upmc.fr
Thu Apr 14 14:36:26 CEST 2011

On Thu, 14 Apr 2011 14:12:28 +0200, Carmine Autieri <autieri at sa.infn.it>  
> I have a theoretical question, wich I was not able to find the answer.
> In a non self constintent calculation,
> the charge density is costant but what is the variable that changes  
> during the iteration in a plane wave code?

If I understand you question correctly, it is the iterative process of  
diagonalization which is used to find the eigenstates (wavefunctions),  
depending on your input it can be the Davidson algorithm (default) or  
conjugate-gradient minimization.

best regards

Lorenzo Paulatto (IdR)
IMPMC - CNRS UMR 7590 & Université P&M Curie
T23-C23/24-4e16 - 4 place Jussieu - 75252 Paris Cedex5
phone: +33 (0)144 27 5211
www:   http://www-int.impmc.upmc.fr/~paulatto/

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