[QE-users] Incorrect identification+generations of atoms inspecialpositions (space_group options used).

[Paolo Giannozzi]

On Thu, Nov 12, 2020 at 12:35 PM Pietro Delugas <pdelugas at sissa.it> wrote:

> It tells me atom 7 and 150 overlap, 7 should be
>
> O -0.503 0.4513 0.3517
>

well, no, 7 and 150 in  the list of all atoms, not of Wyckoff positions.
Atom 7 is n.4 in the list:
  O -0.1486 0.54916 0.09311
atom 150 is n. 41:
  O -0.1486 -0.04916 0.09311
in crystal coordinates.

Paolo


As for 150 I don’t know, not very easy to spot in a short time.
>
> Pietro
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> *From: *Michal Husak <Michal.Husak at vscht.cz>
> *Sent: *Thursday, November 12, 2020 12:19 PM
> *To: *Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject: *Re: [QE-users] Incorrect identification+generations of atoms
> inspecialpositions (space_group options used).
>
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> H
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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