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
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