[Pw_forum] ultrasoft pseudopotential

[Giovanni Cantele]

alan chen 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
> ------------------------------------------------------------------------
>
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>   
This issue has been discussed several times in the forum. You'll 
probably find the answer in one of these links:
http://www.democritos.it/pipermail/pw_forum/2005-December/003396.html
http://www.democritos.it/pipermail/pw_forum/2005-October/003128.html
http://www.democritos.it/pipermail/pw_forum/2007-November/007621.html
.....
that are easily found searching for ecutrho in the forum.

Giovanni

-- 



Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: Giovanni.Cantele at na.infn.it
Web: http://people.na.infn.it/~cantele