[Pw_forum] ecutwfc

[raha khalili]

Firstly, i have to say thank you very much for your helps.
So sorry for too many questions. I changed the pseudopotentials to
nonrelativistic, except Au: H.pz-rrkjus.UPF, ... . Therefore, my first
ecutwfc and ectrho will be 27 and 378, respectively. I am in right way?

Raha


On Wed, Feb 26, 2014 at 2:50 PM, Bertrand SITAMTZE <siyouber at yahoo.fr>wrote:

> Dear Khadije,
>
> Usually, for US pseudopotentials, the charge density cutoff is 6 to 12
> times the wavefunctions cutoff.
> The final value to be considered being dictated by the hardest
> pseudopotential in your list. For your Au pseudopotential, you should use
> something like ecutrho=14*ecutwfc which will be CPU consuming because the
> other pseudopotentials require less.
> Therefore, either you use such value for ecutrho, or you search for
> another pseudopotentials for C and Au. Whatever the case, a convergence
> test is welcomed!
>
> Bertrand
>
> ******CURRENT ADDRESS
> IMMM, UMR CNRS 6283
>  Université du Maine
> Le Mans, France
> Tél: +33 6 67 61 52 15
> e-mail: siyouber at yahoo.fr
>               Bertrand.Sitamtze at univ-lemans.fr
> ****************************************
>
>
>   Le Mercredi 26 février 2014 12h00, raha khalili <
> khadije.khalili at gmail.com> a écrit :
>  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
>
>
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-- 
Khadije Khalili
Ph.D Student of Solid-State Physics
Department of Physics
University of Mazandaran
Babolsar, Iran
kh.khalili at stu.umz.ac.ir
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