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

[Prasenjit Ghosh]

Thanks Paolo.
Will try it out and keep posted.

With regards,
Prasenjit

On 28 September 2017 at 19:20, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>>
>>> --
>>> 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>
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> 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
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170928/225979d0/attachment.html>