[Pw_forum] ecutwfc

[Giuseppe Mattioli]

Obviously the largest ones... :-)
However check always the convergence wrt ecutwfc and ecutrho
HTH
Giuseppe

On Wednesday 26 February 2014 11:29:44 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


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   Giuseppe Mattioli                            
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