Dear Paolo, How do deal with this error? Switch off the symmetry in the calculation?
Best, Bin ________________________________ 发件人: users <users-boun...@lists.quantum-espresso.org> 代表 Paolo Giannozzi <p.gianno...@gmail.com> 发送时间: 星期五, 十一月 22, 2019 20:33 收件人: Quantum ESPRESSO users Forum 主题: Re: [QE-users] error in hp.x 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<mailto: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<http://www.max-centre.eu/quantum-espresso>) users mailing list users@lists.quantum-espresso.org<mailto: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
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