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PyProcar

swMATH ID: 37661
Software Authors: Uthpala Herath; Pedram Tavadze; Xu He; Eric Bousquet; Sobhit Singh; Francisco Muñoz; Aldo H. Romero
Description: PyProcar: 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.
Homepage: https://romerogroup.github.io/pyprocar/
Dependencies: Python
Related Software: CASTEP; QuantumATK; scikit-image; MayaVi; pymatgen; BoltzTraP2; XCrySDen; FermiSurfer; Matplotlib; Trimesh; Python; IFermi
Referenced in: 0 Publications