[QE-developers] Finding all symmetry operations correctly

[Paolo Giannozzi]

I think this is a limitation that has been noticed and discussed recently.
It shouldn't be too difficult to fix actually

Paolo

On Fri, May 22, 2020 at 6:02 PM 박민규 <minkyupark at ulsan.ac.kr> wrote:

> Dear all,
>
> Sorry for the insufficient information.
>
> I performed two calculations one is with one type of Mn and the other is
> with two type of Mn.
> Both of them are done without magnetic moments with relativistic
> pseudopotentials.
> With one type of Mn, I get 16 operations. While with two types of Mn, I
> get 8 operations.
> I attach input and output files.
>
> Best,
> ============================================
> Minkyu Park
> Research Institute of Basic Sciences, University of Ulsan,
> 93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
> minkyupark at ulsan.ac.kr
> +82-52-259-1473
> ============================================
>
> On 23 May 2020, at 12:47 AM, Lorenzo Paulatto <paulatz at gmail.com> wrote:
>
> I think the problem occurs because QE treats each type of atom (ntyp)
> differently even though they are actually same species.
>
>
>
> Hello Minkyu, QE always consider all atoms of the same species equivalent,
> unless you tell it explicitly not to. I think you should provide a
> reproducible example if you think there is a real bug. You can do it here,
> or on the gitlab bug tracker.
>
> regards
>
>
>
> --
> Lorenzo Paulatto - Paris
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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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