[Pw_forum] Zn NCPP pseudopotential

Paolo Giannozzi giannozz at democritos.it
Wed Jun 16 13:09:41 CEST 2010

On Jun 16, 2010, at 5:55 , giacsport at libero.it wrote:

> I would like to do some calculations on ZnO systems by using NCPP (in
> principle PBE at this level could be OK)

I wouldn't be so sure: ZnO is a rather nasty beast. Try first ZnS or  

>> ecutwfc= 30., force_symmorphic=.true.

30 Ry is not enough for both O and NC Zn and 3d in valence

Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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