[Pw_forum] scf

[Eyvaz Isaev]

I am not sure convergence may depend on degauss value. To avoid this choice you can use  "tetrahedra' method.

Did you check your system by XCrysDen?

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 Fri, 8/14/09, Álvaro Alves <asafis at yahoo.com.br> wrote:

> From: Álvaro Alves <asafis at yahoo.com.br>
> Subject: Re: [Pw_forum] scf
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Friday, August 14, 2009, 1:43 AM
> Hello.
> I am doing a scf calculation system and uses degauss = 0.003
> and
> needed change it  for 0001. With this new value, the
> calculation does
> not converge. What may be happening?  
> 
> 
>  Regards, Alvaro
> 
> A. S. Santos
> 
> --- Em qui, 13/8/09, Álvaro Alves
> <asafis at yahoo.com.br> escreveu:
> 
> De: Álvaro Alves <asafis at yahoo.com.br>
> Assunto: [Pw_forum] scf
> Para: "pw" <pw_forum at pwscf.org>
> Data: Quinta-feira, 13 de Agosto de 2009, 17:30
> 
> Hello I am doing a scf calculation system and
> uses degauss = 0.003 and
> needed change it paar 0001. With this new value, the
> calculation does
> not converge. What may be happening? 
> 
> 
>  Regards, Alvaro
> 
> 
> 
> 
> 
> 
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