[QE-users] pw.x - regrouping atoms

[Lorenzo Paulatto]

On 17/03/2025 00:30, Fnukal Frantisek via users wrote:
>
> When I use pw.x (doing SCF calculations), the atoms that do not lie 
> inside the basic cell are automatically re-positioned so that they do 
> lie inside the basic cell (I came to this conclusion by analyzing the 
> pw.x output file)
>

They aren't! Except in NEB, and only if you explicitly ask for it. Do 
you have some example where this happens?

Kind regards



-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://people.impmc.fr/lpaulatto/ - https://anharmonic.github.io/
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