If you want to be sure to get the correct symmetry, use the space group number and Wyckoff positions. Otherwise, use a sufficiently large number of significant digits.
Paolo On Fri, Aug 23, 2019 at 9:34 PM Ankit Sharma <[email protected]> wrote: > Hi, > While running dft calculations for Gallium oxide, I found that the point > group calculated for the system is not the same as that calculated using > the Bilbao Crystallographic Server. I am expecting the point group to be > D3d(-3m) but the QE output is S6(-3). > I also tried changing the 'accep' variable in the symm_base.f90 file, but > I still do not see the correct point group. > Attached is the cif file and the pwscf input file. > Thank you for the help. > > Ankit Sharma > University at Buffalo > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > 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
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
