On Thu, Nov 12, 2020 at 1:34 PM José Carlos Conesa Cegarra < [email protected]> wrote:
Last 11th of september I sent a similar question, but the answer, provided > by Paolo Giannozzi, did not clarify much. I can say that in that occasion I > was using qe-6.5. Should I use qe -6.6? > not necessarily so: the Wyckoff machinery is unchanged since two years, to the best of my knowledge. Instead you should have read my unclear answer again, or just the last sentence: *I suspect that one or more of the Ge positions are not exact Wyckoff positions but very close to them*, and verified it. There are just three Wyckoff Ge positions, and since atomic positions are expanded in the order they are provided, the problematic one seems to be the second: Ge 0.00000 -0.49511 -0.50488 that looks almost like (0,-x,x). Almost. With 0.00000 -0.49511 -0.50489 you get 56 atoms. not 59. Paolo > Regards, > > José C. Conesa > El 12/11/2020 a las 11:30, Pietro Delugas escribió: > > Hi > > which version of the code are you using ? > > > > with qe-6.6 using your parameters I got two positions > > > > site n. atom positions (alat units) > > 1 Zn tau( 1) = ( 0.4873906 2.5406690 > 1.4472625 ) > > 2 Zn tau( 2) = ( 0.3343454 0.8468897 > 0.4736359 ) > > > > With alat = 11.5468 a.u. > > > > alat = 11.5468 a.u. > > > > ibrav=-12 > > > > > > hope it helps > > greetings - Pietro > > > > > > Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for > Windows 10 > > > > *From: *Michal Husak <[email protected]> > *Sent: *Thursday, November 12, 2020 10:34 AM > *To: *[email protected] > *Subject: *[QE-users] Incorrect identification+generations of atoms in > specialpositions (space_group options used). > > > > I > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list > [email protected]https://lists.quantum-espresso.org/mailman/listinfo/users > > -- > José C. Conesa > Research Professor > Instituto de Catálisis y Petroleoquímica, CSIC > Marie Curie, 2; Campus de Cantoblanco > 28028 Madrid (Spain) > Telef. +34 915854766 > > _______________________________________________ > 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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