PyProcar: A Python library for electronic structure pre/post-processing

Abstract

The PyProcar Python package plots the band structure and the Fermi surface as a function of site and/or s,p,d,f - projected wavefunctions obtained for each k-point in the Brillouin zone and band in an electronic structure calculation. This can be performed on top of any electronic structure code, as long as the band and projection information is written in the PROCAR format, as done by the VASP and ABINIT codes. PyProcar can be easily modified to read other formats as well. This package is particularly suitable for understanding atomic effects into the band structure, Fermi surface, spin texture, etc. PyProcar can be conveniently used in a command line mode, where each one of the parameters define a plot property. In the case of Fermi surfaces, the package is able to plot the surface with colors depending on other properties such as the electron velocity or spin projection. The mesh used to calculate the property does not need to be the same as the one used to obtain the Fermi surface. A file with a specific property evaluated for each k-point in a k−mesh and for each band can be used to project other properties such as electron–phonon mean path, Fermi velocity, electron effective mass, etc. Another existing feature refers to the band unfolding of supercell calculations into predefined unit cells. Program summaryProgram Title: PyProcarProgram Files doi:http://dx.doi.org/10.17632/d4rrfy3dy4.1Licensing provisions: GPLv3Programming language: PythonNature of problem: To automate, simplify and serialize the analysis of band structure and Fermi surface, especially for high throughput calculations.Solution method: Implementation of a Python library able to handle, combine, parse, extract, plot and even repair data from density functional calculations. PyProcar uses color maps on the band structures or Fermi surfaces to give a simple representation of the relevant characteristics of the electronic structure.Additional comments: Features: PyProcar can produce high-quality figures of band structures and Fermi surfaces (2D and 3D), projection of atomic orbitals, atoms, and/or spin components.Restrictions: Only the VASP package is currently fully supported, the latest version of Abinit is partially supported (it will be fully supported in the Abinit versions 9.x). The PROCAR file format can easily be implemented within any DFT code.