[Pw_forum] EFG calculation with GIPAW psudopotentials

[Arles V. Gil Rebaza]

Dear Davide, thanks a lot for your answer. So, i have another question,
Where I can download the SVN version of GIPAW.?

Thank again

PhD std. Arles V. Gil Rebaza
IFLP - Argentina

2012/12/13 Davide Ceresoli <davide.ceresoli at istm.cnr.it>

> Dear Arles,
>      it is definitely possible. Beware that in GIPAW-4.3.1 there is
> a bug with USPP and EFG. I strongly advise to use norm-conserving
> pseudos and to switch off symmetry in the SCF calculation (nosym=.true.).
> These problems have been solved in the current SVN version of GIPAW.
>
> Best wishes,
>      Davide
>
>
>
> On 12/13/2012 04:52 PM, Arles V. Gil Rebaza wrote:
> > Dear QE users
> >
> > Is possible calculate the Electric Field Gradient (EFG) in metallic
> compounds
> > (specifically with Fe atoms) using gipaw.x code and GIPAW
> pseudopotentials.??
> > In QE distribution are some examples to calculate the EFG in molecules.
> This
> > procedures is similar for metallic compounds or there is a different way
> to
> > calculated it.
> >
> > Best
> >
> > PhD std. Arles V. Gil Rebaza
> > IFLP - Argentina
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
###--------->   Arles V.   <---------###
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121213/39e5d8f4/attachment.html>