Problem solved on my side ...
I apology for disturbing :-).
The CSD Mercury software added to the CIF file
from some reason some symmetry generated atoms ...
It probably try to save the whole molecule (1/2
generated by mirror operation) = create incorrect
cif with duplicated atoms positions
hal Husak
> *Sent: *Thursday, November 12, 2020 12:19 PM
> *To: *Quantum ESPRESSO users Forum
> *Subject: *Re: [QE-users] Incorrect identification+generations of atoms
> inspecialpositions (space_group options used).
>
>
>
> H
>
>
> _
] Incorrect identification+generations of atoms
inspecialpositions (space_group options used).
H
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman
