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

[Prasenjit Ghosh]

Dear Paolo,
Thanks for your reply.
Has it been fixed in the svn version of the code or are there any patches
available?

With regards,
Prasenjit

On Sep 28, 2017 4:21 PM, "Paolo Giannozzi" <p.giannozzi at gmail.com> wrote:

> 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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>
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