This kind of errors is almost invariably due to "quasi-symmetric" crystal structures.
Paolo On Fri, Nov 22, 2019 at 3:25 AM Bin Shao <bshao...@outlook.com> wrote: > Dear all, > > I would like to learn how to use the hp.x program to calculate Hubbard > parameters. I successfully finished the examples in the tutorial. But when > I tried with my inputs, an error pops up as follows. I attached my input > and output files for the pw.x and hp.x. It would be very helpful if anyone > could have a look. Thank you in advance. > > Best, > Bin > > =-------------------------------------------------------------= > > Calculation for q # 3 = ( 0.3333333 0.5773499 0.0000000 ) > > =-------------------------------------------------------------= > > Performing NSCF calculation at all points k and k+q... > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine d_matrix (2): > D_S (l=1) for this symmetry operation is not orthogonal > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
