[QE-users] How to compute spin projections?

[Hongyi Zhao]

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