[Pw_forum] about pseudopotentials

[Eyvaz Isaev]

Dear Hania,

As it was discussed many times in the forum, you can mix any pseudopotential with the same exchange-correlation functional. But in this particular case the choice of the energy cutoff is dictated by NCPsP, as you mix USPP and NCPsP which requires higher cutoff energy. 
I guess you have to perform some tests regarding ecutwfc and ecutrho keeping in mind that  NCPsPs are "harder" compared  with USPP (for which ecutwfc~30Ry), and at the same time USPP requires ecutrho~(8-12)*ecutwfc.
 
Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Tue, 10/21/08, hania djani-ait aissa <djaithania at hotmail.com> wrote:

> From: hania djani-ait aissa <djaithania at hotmail.com>
> Subject: [Pw_forum] about pseudopotentials
> To: pw_forum at pwscf.org
> Date: Tuesday, October 21, 2008, 3:08 PM
> dears,
> can we use for the same structure but for differents atoms
> USPP and BHS pseudopotentials (Ecut regarding BHS and rhocut
> regarding USPP)? If no, can someone provide me ultrasoft
> pseudo for W in LDA approximation?
>  thanks a lot
>  
> Hania djani
> PHD student,
> center for developement of advanced technologies (CDTA)
> Algiers, Algeria
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