It works for me with the latest QE release (available since yesterday) Paolo
On Mon, Nov 30, 2020 at 8:26 AM rekha sharma <[email protected]> wrote: > Dear Sir > Thank you very much for the quick response. > > I have changed the cell information to below but still have the same > problem. > > I think my below positions are symmetric. If not then please suggest how I > can generate the symmetric position. > > I have also run the job with "use_all_frac=.true.," in &SYSTEM, but again > the same problem. > > > > > ATOMIC_POSITIONS {crystal} > Zn 0.33333300000000 0.66666700000000 0.50000000000000 > Zn 0.66666700000000 0.33333300000000 0.00000000000000 > O 0.33333300000000 0.66666700000000 0.87920500000000 > O 0.66666700000000 0.33333300000000 0.37920500000000 > > > CELL_PARAMETERS {bohr} > 6.20310162024244 0.00000000000000 0.00000000000000 > -3.10155081012122 5.37204358538636 0.00000000000000 > 0.00000000000000 0.00000000000000 10.00914233270343 > > > On Mon, Nov 30, 2020 at 12:19 PM Paolo Giannozzi <[email protected]> > wrote: > >> On Mon, Nov 30, 2020 at 7:19 AM rekha sharma <[email protected]> >> wrote: >> >>> >>> https://gitlab.com/QEF/q-e/-/merge_requests/1069 >>> >>> Could someone please help me what should I do to resolve this? >>> >> >> you should use symmetric atomic positions and cell vectors, not >> "quasi-symmetric" ones. >> >> Paolo >> -- >> 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 >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > > > > > Best wishes > > Ms. Rekha > Teaching Assistant, > Department of Physics > RK college, Jaipur, India > Mob.: +11 91-95 790 71 697 > Email: [email protected] > _______________________________________________ > 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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