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

[Paolo Giannozzi]

yes, it is fixed (or at least, I hope so) in the svn version and in the
almost-released 6.2 version

Paolo

On Thu, Sep 28, 2017 at 2:53 PM, Prasenjit Ghosh <prasenjit.jnc at gmail.com>
wrote:

> 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>
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
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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 <+39%200432%20558216>, fax +39-0432-558222
>> <+39%200432%20558222>
>>
>>
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>>
>
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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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