[Pw_forum] R: Re: Zn NCPP pseudopotential

[giacsport at libero.it]

Dear Paolo and Lorenzo,
                                      thanks a lot!
According to your suggestion the error on the volume of the WZ ZnO has reduced 
to 0.32% (!!) with respect to the experimental value in the vc-relax 
calculation.
Of course, it is the first step, but at least it is encouraging....


Very best,
Giacomo



>----Messaggio originale----
>Da: giannozz at democritos.it
>Data: 16/06/2010 13.09
>A: "giacsport at libero.it"<giacsport at libero.it>, "PWSCF Forum"<pw_forum at pwscf.
org>
>Ogg: Re: [Pw_forum] Zn NCPP pseudopotential
>
>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  
>ZnSe.
>
>>> ecutwfc= 30., force_symmorphic=.true.
>
>30 Ry is not enough for both O and NC Zn and 3d in valence
>
>Paolo
>---
>Paolo Giannozzi, Dept of Physics, University of Udine
>via delle Scienze 208, 33100 Udine, Italy
>Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>




Giacomo Giorgi, Ph. D.,
Department of Chemical System Engineering,
School of Engineering, The University of Tokyo,
Japan