On Wed, Mar 30, 2022 at 9:56 AM Luiz Gustavo Davanse da Silveira via users <users@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 _______________________________________________ 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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
