[Pw_forum] scf-convergence

[Eyvaz Isaev]

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
> >