[QE-developers] Finding all symmetry operations correctly

Lorenzo Paulatto paulatz at gmail.com
Fri May 22 17:47:10 CEST 2020


> 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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