[QE-users] How to compute spin projections?

[Luiz Gustavo Davanse da Silveira]

Dear Thomas,

That's exactly what I need, thank you! Good luck with your manuscript!

Best Regards,

Luiz G. D. Silveira
Associate Professor - UFPR - Brazil


Em Qua, Março 30, 2022 1:01 pm, Thomas Brumme escreveu:
> Dear Luiz,
>
>
>
> the correct tool you search is bands.x - if you look at the description
> of it, you will find the key word
>
> lsigma(i), i=1,3 which does the job. Usually, bands.x is used for paths
> along high symmetry lines in the BZ but you can also provide a full MP
> grid if you want to plot the spin texture in the whole BZ. I actually did
> this for a manuscript which is in the still-to-be-finalized stage since
> ages...
>
> Kind regards
>
>
> Thomas
>
>
>
> --
> Dr. rer. nat. Thomas Brumme
> Theoretical chemistry
> TU Dresden - KOE / 103
> Bergstr. 66c
> 01069 Dresden
>
>
> Tel:  +49 (0)351 463 40844
>
>
> email: thomas.brumme at tu-dresden.de
>
>
>
> ________________________________
> Von: users <users-bounces at lists.quantum-espresso.org> im Auftrag von Luiz
> Gustavo Davanse da Silveira via users <users at lists.quantum-espresso.org>
> Gesendet: Mittwoch, 30. März 2022 18:07
> An: Lorenzo Paulatto
> Cc: Quantum ESPRESSO users Forum
> Betreff: Re: [QE-users] How to compute spin projections?
>
>
> Dear Lorenzo Paulatto,
>
>
> Thanks for your reply. Indeed it does. However I would like to have spin
> projections in reciprocal space to plot spin-textures, for example.
>
> Best regards,
> Luiz G. D. Silveira
> Associate Professor - UFPR - Brazil
>
>
> Em Qua, Março 30, 2022 3:56 am, Lorenzo Paulatto escreveu:
>
>> I think if you do a non-collinear spin calculation, QE prints the spin
>> around each atom on screen., i.e. :
>> =======================================================================
>> ==
>> =====
>> atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 9.813443
>>  magnetization : -0.000086 0.000000 0.000000 magnetization/charge:
>> -0.000009 0.000000 0.000000
>> polar coord.: r, theta, phi [deg] : 0.000086 90.000000 180.000000
>>
>> =======================================================================
>> ==
>> =====
>>
>>
>>
>> --
>> Lorenzo Paulatto - Paris
>> On Mar 30 2022, at 4:09 am, Luiz Gustavo Davanse da Silveira via users
>> <users at lists.quantum-espresso.org> wrote:
>>
>>
>>> Dear QE users and developers,
>>>
>>>
>>>
>>> For non-linear calculations VASP print out on the PROCAR file three
>>> othogonal spin projections at each k point of each band. Is there an
>>> way to obtain the same information from calculations done in QE?
>>>
>>> Best regards,
>>> Luiz G. D Silveira
>>> Associate Professor - UFPR - Brazil
>>>
>>>
>>>
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>>>
>>
>>
>
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating effects that the
> Russian military offensive has on their
> country and on the free and peaceful scientific, cultural, and economic
> cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
> (www.max-centre.eu<http://www.max-centre.eu>)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>