[QE-users] How to compute spin projections?

[Hongyi Zhao]

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

Regards,
HZ