[QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file?

[Paolo Giannozzi]

As long as your cutoffs are sufficiently good to get the desired accuracy
on the targeted properties, there is no problem. The cutoffs suggested in
the PP file are on the safe side and thus quite high, if I remember
correctly.

Paolo

On Mon, Oct 12, 2020 at 2:56 PM ENDALE ABEBE <endtse at gmail.com> wrote:

> Dear Expertise
>
> The suggested values of the ecutrho and ecutwfc are making my calculation
> expensive. For instance, in the pseudo potential file of Bi,
> Bi.pbe-dn-kjpaw_psl.1.0.0.UPF
> <https://www.quantum-espresso.org/upf_files/Bi.pbe-dn-kjpaw_psl.1.0.0.UPF>,
> these are:
>
>     Suggested minimum cutoff for wavefunctions:  45. Ry
>     Suggested minimum cutoff for charge density: 455. Ry
>
> Is there any problem if I use less values than these as much as the total
> energy of the system converges?
>
> Thank you in advance for your response.
>
> With Regards
>
> --
> Endale Abebe
> Program coordinator and Lecturer
> Faculty of Materials Science and Engineering
> Jimma Institute of Technology
> Jimma University
> P.O.Box 378, Jimma, Ethiopia
> Mobile: +251921381598
> _______________________________________________
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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