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

[Paolo Giannozzi]

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 <debdipto.acharya at gmail.com
> 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
>
>
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-- 
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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