Are you using QE v.6.2? in all previous versions, noncollinear EXX doesn't work properly
Paolo On Sat, Nov 4, 2017 at 1:07 PM, Debdipto Acharya <[email protected] > wrote: > Dear QE users and developers, > > I am currently doing a scf of CsPbI3 cubic unit cell consists of 5 atoms > using noncollinear hybrid functional. I have read that ultrasoft > pseudopotentials do not work for noncollinear + hybrid. So I have used > norm-conserving pseudopotential. I have used 8x8x8 k-point. For nqx1 = nqx2 > = nqx3 = 1, I get no error. But for higher q values, I always get the error > > Error in routine electrons (1): dexx is negative! Check that > exxdiv_treatment is appropriate for the system. > > I have tried the cutoffs of 40, 60 and 80 Ry and also exxdiv_treatment as > 'gygi-baldereschi and vcut_spherical'. But in every case I get the same > error. I would really appreciate any suggestion. Thanks in advance > > > Regards > > Debdipto Acharya > > Ph.D student, > > Prof. Shobhana Narasimhan's Lab, > > JNCASR, Bangalore, India > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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