[QE-users] How to compute spin projections?

[Luiz Gustavo Davanse da Silveira]

Dear Hongyi Zhao,

Thanks for your replys. I am answering them all at once. I tried projwfc.x
but got only orbital projections. I took a look at the inout documentation
and couldn't find an apropriate variable to compute spin projections.
Perhaps I am missing something but I can't realize what it would be.

I also tried pyprocar but it doesn't support QE non-colinear calculations
right now.

Best regards,

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

Em Qua, Março 30, 2022 4:57 am, Hongyi Zhao escreveu:
> On Wed, Mar 30, 2022 at 3:49 PM Hongyi Zhao <hongyi.zhao at gmail.com>
> wrote:
>
>>
>> On Wed, Mar 30, 2022 at 9:56 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?
>>
>> The pyprocar [1] python package is exactly designed for this type of
>> work. See the following description on its official GitHub repository for
>> more details:
>>
>> ```
>> PyProcar is a robust, open-source Python library used for pre- and
>> post-processing of the electronic structure data coming from DFT
>> calculations. PyProcar provides a set of functions that manage data
>> obtained from the PROCAR format. Basically, the PROCAR format is a
>> projection of the Kohn-Sham states over atomic orbitals. That projection
>> is performed to every k-point in the considered mesh, every energy band
>> and every atom. PyProcar is capable of performing a multitude of tasks
>> including plotting plain and spin/atom/orbital projected band structures
>> and Fermi surfaces- both in 2D and 3D, Fermi velocity plots, unfolding
>> bands of a super cell, comparing band structures from multiple DFT
>> calculations, plotting partial density of states and generating a k-path
>> for a given crystal structure.
>>
>> Currently supports:
>>
>>
>> VASP
>> Elk
>> Quantum Espresso
>> Abinit
>> Lobster
>> ```
>>
>>
>> [1] https://github.com/romerogroup/pyprocar
>>
>
> In particular, for documentation on spin projections, see here [1].
>
>
> [1] https://romerogroup.github.io/pyprocar/bands.html#spin-projection
>
>
> Regards,
> HZ
>
>