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

ORAL

Abstract

We present PyProcar, a Python package providing graphical representations for electronic structure calculations including band structures and Fermi surfaces as a function of atomic and/or s, p, d, f – orbital projected wavefunctions. This is compatible with DFT codes which output band and projection information in the PROCAR format, as done by the VASP and ABINIT codes. PyProcar is particularly suitable for studying atomic effects into the band structure, Fermi surface and spin texture. Aside from spin, orbital and atom projected band structures and Fermi surfaces, PyProcar plots Fermi surfaces which map colors to properties such as the electron velocity, electron-phonon mean path and effective mass. Another existing feature refers to the band unfolding of supercell calculations into predefined unit cells. PyProcar can be conveniently used in either a stand-alone command line mode or a library mode easily accessible through the Python packaging index (pip) and performs tasks with simple commands.

*NSF ACI-1053575, AIMED, MaRePeThe GA 19528980, Stampede2, Bridges, TheDeNoMo, F.R.S-FNRS 2.5020.1, Walloon Region #1117545, DMREF-NSF 1434897, NSF OAC-1740111, DOE de-sc0016176, Spruce Knob, Thorny Flat, Fondecyt grants #1150806, #1191353, CEDENNA FB-0807, NLHPC- ECM-02, G.A. Franco

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Presenters

  • Uthpala Herath

    • Physics and Astronomy, West Virginia University
    • West Virginia University
    • Department of Physics, West Virginia University, Morgantown, WV 26506, USA

Authors

  • Uthpala Herath

    • Physics and Astronomy, West Virginia University
    • West Virginia University
    • Department of Physics, West Virginia University, Morgantown, WV 26506, USA

  • Pedram Tavadze

    • West Virginia Univ
    • Physics and Astronomy, West Virginia University
    • Department of Physics, West Virginia University

  • Xu He

    • Physique Théorique des Matériaux, Université de Liège
    • Materials Theory, University of Liege

  • Eric Bousquet

    • Materials Theory, University of Liege
    • University of Liège

  • Sobhit Singh

    • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA
    • Department of Physics and Astronomy, Rutgers University

  • Francisco Munoz

    • Department of Physics, University of Chile

  • Aldo H Romero

    • West Virginia Univ
    • Physics and Astronomy, West Virginia University
    • West Virginia University
    • Department of Physics, West Virginia University, Morgantown, WV 26506, USA