On Thu, Nov 12, 2020 at 12:35 PM Pietro Delugas <[email protected]> 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 > > > > > > Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for > Windows 10 > > > > *From: *Michal Husak <[email protected]> > *Sent: *Thursday, November 12, 2020 12:19 PM > *To: *Quantum ESPRESSO users Forum <[email protected]> > *Subject: *Re: [QE-users] Incorrect identification+generations of atoms > inspecialpositions (space_group options used). > > > > H > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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