Set the correct symmetry, or switch it off Paolo
On Fri, Nov 22, 2019 at 1:39 PM Bin Shao <[email protected]> wrote: > Dear Paolo, > > How do deal with this error? Switch off the symmetry in the calculation? > > Best, > Bin > > ------------------------------ > *发件人:* users <[email protected]> 代表 Paolo > Giannozzi <[email protected]> > *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 <[email protected]> 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 [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 -- 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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