[QE-developers] Finding all symmetry operations correctly

[Stefano de Gironcoli]

well yes this is the way you specify that the two atoms should be 
treated as different... (for instance because of different starting 
magnetizations in and anti-ferromagnetic configuration)

why would anyone define two atoms of the same species as different types 
otherwise ?

stefano

On 22/05/20 18:02, 박민규 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 <mailto:minkyupark at ulsan.ac.kr>
> +82-52-259-1473
> ============================================
>
>> On 23 May 2020, at 12:47 AM, Lorenzo Paulatto <paulatz at gmail.com 
>> <mailto: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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