[QE-users] How to compute spin projections?

[Thomas Brumme]

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
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