[Pw_forum] ultrasoft pseudopotential

[Eyvaz Isaev]

Dear Hanghui,

This question has been discussed many times, and
please  search the forum archive.

Bests,
Eyvaz.

--- alan chen <chenhanghuipwscf at gmail.com> wrote:

> Dear PWSCF users,
>       I have just begun to use ultrasoft
> pseudopotentials (uspp). There are
> two energy cutoffs in PWSCF code. One is ecutwfc and
> the other is ecutrho.
> By default, ecutrho = 4*ecutwfc. However, it is said
> that for uspp, ecutrho
> should be larger than default value. So how large an
> ecutrho shall I set
> with respect to ecutwfc? Five times or eight times?
>       The elements I am now calculating are O, Al,
> Sr, Ti and La.
>       Thank you very much for your advice.
> 
> 
> Hanghui
> Department of Physics
> Yale University
> > _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com


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