[Pw_forum] ERROR dexx is negative in noncollinear hybrid functional calculation

[Debdipto Acharya]

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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