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 from the PROCAR format obtained from various DFT codes. Basically, the PROCAR file 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.
Showcase: What PyProcar Can Do¶
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.
Crystal Field Splitting in SrVO₃¶
What is being plotted: Orbital-projected band structure showing crystal field splitting of d-orbitals in SrVO₃, illustrating how PyProcar can decompose electronic bands by orbital character to reveal crystal field effects in transition metal compounds.
Dirac Point Identification in Graphene¶
What is being plotted: Band structure of Graphene highlighting the Dirac points where conduction and valence bands meet, showcasing PyProcar's capability to identify and analyze topological features and linear dispersion relations in 2D materials.
Fermi Surface Analysis - Gold Van Alphen Frequencies¶
What is being plotted: Fermi surface cross-sections and Van Alphen oscillation frequencies for Gold, demonstrating PyProcar's ability to analyze the topology of Fermi surfaces and calculate quantum oscillation properties in metals.
Spin-Orbit Coupling and Rashba Effect in BiSb Monolayer¶
What is being plotted: Spin-resolved band structure of BiSb monolayer showing the Rashba spin-orbit coupling effect, demonstrating PyProcar's ability to visualize spin-polarized electronic structures and analyze spin-orbit interactions in topological materials.
Band Structure Visualization¶
What is being plotted: Electronic band structure showing energy bands along high-symmetry k-points, demonstrating PyProcar's capability to generate clean, publication-ready band structure plots with customizable styling and projection options.
2D Band Structure Analysis¶
What is being plotted: Two-dimensional band structure visualization showing energy dispersion across the entire Brillouin zone, highlighting PyProcar's ability to create comprehensive 2D band maps for analyzing electronic properties and band topology.
Density of States Analysis¶
What is being plotted: Density of states (DOS) with orbital and species projections, showcasing PyProcar's ability to decompose the total DOS into atomic and orbital contributions for detailed electronic structure analysis.
2D Fermi Surface Mapping¶
What is being plotted: Two-dimensional Fermi surface cross-sections showing the topology of the Fermi level, demonstrating PyProcar's capability to visualize Fermi surfaces in 2D planes with high resolution and customizable projections.
3D Fermi Surface Visualization¶
What is being plotted: Three-dimensional Fermi surface rendering showing the complete topology of electronic states at the Fermi level, highlighting PyProcar's advanced 3D visualization capabilities for comprehensive Fermi surface analysis and interactive exploration.
Supported DFT Codes¶
Currently supports:
VASP - Vienna Ab initio Simulation Package
Quantum Espresso - Plane-wave pseudopotential code
Abinit - Plane-wave pseudopotential code
Elk - Full-potential linearized augmented-plane wave code (Band Structure and Fermi surface support in development)
Lobster - Chemical bonding analysis (Still in development)