[Pw_forum] scf-convergence

[lan haiping]

Thanks for clarification .

Regards
H.P

On Wed, Oct 15, 2008 at 4:24 PM, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:

> Hi,
>
> --- On Wed, 10/15/08, lan haiping <lanhaiping at gmail.com> wrote:
>
> > > 2. You use UltraSoft pseudopotentials, so ecutwfc
> > should be around 10-12
> > > times of ecutrho.
> >
> > I think you mistook  ecutwfc and  ecutrho .
> > In US scheme, ecutrho should be four times of ecutwfc
> > by default in QE.
> >
>
> Yes, you are right, I have mixed up (overlooked) ecutwfc and ecutrho, but
> for US PsPs usually ecutrho is 10-12 times of ecutwfc. What you mean is for
> norm-conserving PsPs.
>
> 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
> > >
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20081015/414cb8cd/attachment.html>