[Pw_forum] negatice dexx error in scf calculation with hybrid functional GAUPBE by incorporating SOC

[Paolo Giannozzi]

There was a bug in exact exchange calculations with spin-orbit:

  * EXX in noncolinear/spin-orbit case wasn't correct (r13453)

so it is not unlikely that your 'negative dexx' error is due to that

Paolo

On Wed, Sep 27, 2017 at 6:57 AM, VineetKumar Pandey <
vineetkumar.pandey at students.iiserpune.ac.in> wrote:

>
>
> Dear users,
>                   I am doing an SCF calculation for monolayer PbI2 by
> means of exchange function gaupbe with SOC(spin-orbit coupling). The kmesh
> and qmesh used for this calculation are 15 x 15 x1 and 3x3x1, respectively.
> Just after it does the first step to refine exchange calculation it gives
> me an error "dexx is negative". However, I was able to run the same SCF
> calculation using the same kmesh but with different qmesh of size 1x1x1. I
> again get the same error when calculation is done with the qmesh of 1x1x1
> and on full BZ kpoints of 15x15x1. I have also tried for a range of
> ecutfock from 360 to 600 Ry but I still end up getting the same error.
>
> Can you please help me to understand and rectify this error?
>
> Please find attached input and output files in this email.
> Best Wishes
> Vineet Kumar Pandey
> IISER PUNE, INDIA
> PINCODE-411008
>
> Phone: +91 8853094275 <+91%2088530%2094275>
>
>
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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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