[Pw_forum] scf-convergence

[lan haiping]

On Wed, Oct 15, 2008 at 4:13 AM, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:

> Dear Asa,
>
> A few comments on your input file.
>
> 1. UsXCrysDen have shown that, presumably, what you study is not a
> monowire, it looks quite strange. Be sure that you have correct structure.
>
> 2. You use UltraSoft pseudopotentials, so ecutwfc should be around 10-12
> times of ecutrho.


  Hi, Eyvaz, I think you mistook  ecutwfc and  ecutrho .
In US scheme, ecutrho should be four times of ecutwfc
by default in QE.


> 3. Again, you mean you have body centered orthorhombic structure, but
> looking at the structure (by XCrysDen) there is no cell center.
>
> 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 Mon, 10/13/08, asa aravindh <asaaravindh at yahoo.co.in> wrote:
>
> > From: asa aravindh <asaaravindh at yahoo.co.in>
> > Subject: [Pw_forum] scf-convergence
> > To: pw_forum at pwscf.org
> > Date: Monday, October 13, 2008, 3:28 PM
> > Dear all..
> > I am trying to do scf calculation of an fe/co nanowire
> > along the bcc (110) direction.
> > However the calculation is not getting converged..after
> > even 100 iterations.. the scf accuarcy is not reached and
> > suddenly the program stops ...
> > can anybody pls tell me if anything is wrong with my input
> > file...
> > the input file is attached
> > any reply would be greatly appreciated
> > regards,
> > asa
> >
> >
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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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