[Pw_forum] ecutwfc

[Thomas Brumme]

As always use one initial guess and make a convergence check with 
increasing ecutwfc, ecutrho.
I think that it would be reasonable to start with the highest value you 
find in the different pseudopotential files.
Thus, ecutwfc=46, ecutrho=391...

On 02/26/2014 11:29 AM, raha khalili wrote:
> Daer PW users
>
> I'm doing calculations on a system consist of 5 atoms. In their 
> *ultrasoft pseudopotential* files are suggested different minimum 
> ecutwfc and ecutrho.
> S: Suggested minimum cutoff for wavefunctions:  18. Ry
>     Suggested minimum cutoff for charge density:  77. Ry
>
> N: Suggested minimum cutoff for wavefunctions:  39. Ry
>     Suggested minimum cutoff for charge density: 263. Ry
>
> H: Suggested minimum cutoff for wavefunctions:  46. Ry
>     Suggested minimum cutoff for charge density: 221. Ry
>
> C: Suggested minimum cutoff for wavefunctions:  37. Ry
>     Suggested minimum cutoff for charge density: 317. Ry
>
> Au: Suggested minimum cutoff for wavefunctions:  27. Ry
>     Suggested minimum cutoff for charge density: 391. Ry
>
> What is the best ecutwfc and ecutrho for such system?
> Best Regards
> -- 
> Khadije Khalili
> Ph.D Student of Solid-State Physics
> Department of Physics
> University of Mazandaran
> Babolsar, Iran
> kh.khalili at stu.umz.ac.ir <mailto:kh.khalili at stu.umz.ac.ir>
>
>
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-- 
Dr. rer. nat. Thomas Brumme
Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie
Sorbonne Universités - UPMC Univ Paris 06
4 Place Jussieu
75005 Paris

Tel:  +33 (0) 1 442 77204

email: Thomas.Brumme at impmc.upmc.fr

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