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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