[Q-e-developers] Incorrect treatment of time-reversal symmetry with SO in EXX

[Paolo Giannozzi]

On Fri, Oct 28, 2016 at 10:55 AM, H. Lee <hjunlee at gmail.com> wrote:

I am very sorry. I mistakenly missed the title of my question.
>

never mind, a good report with a bad title is preferrable to no report at
all.

Has anybody any comment on this? I know little about the subtleties of
spin-orbit symmetries

Paolo


> Sincerely,
>
> Hyungjun Lee
> Postdoc in EPFL
>
> On Fri, Oct 28, 2016 at 10:50 AM, H. Lee <hjunlee at gmail.com> wrote:
>
>> Dear developers:
>>
>> I already reported some issue related to the EXX routine with spin-orbit
>> interaction as below:
>> http://qe-forge.org/pipermail/pw_forum/2016-October/111131.html
>>
>> In summary, when considering time-reversal symmetry (TRS) under
>> spin-orbit interaction (SOI), currently this effect is not considered; in
>> the case of non SOI,
>> TRS is considered in the form of conjg(psic(1:nrxxs)).
>>
>> In order to confirm it, I made some test in aligning my routine for
>> topological number calculation to QE v6.0 by checking the results
>> between the full k grids and the reduced k grids and also checking
>> the normalisation after symmetrisation.
>>
>> Sincerely,
>>
>> Hyungjun Lee
>> Postdoc in EPFL
>>
>> _______________________________________________
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>> Q-e-developers at qe-forge.org
>> http://qe-forge.org/mailman/listinfo/q-e-developers
>>
>>
>
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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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