[Pw_forum] scf-convergence

[Eyvaz Isaev]

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.

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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