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

Herath, Uthpala; Tavadze, Pedram; He, Xu; Bousquet, Eric; Singh, Sobhit; Muñoz, Francisco; Romero, Aldo H.

doi:10.1016/j.cpc.2019.107080

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

Journal Article · Wed Nov 27 00:00:00 EST 2019 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2019.107080· OSTI ID:1802849

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West Virginia Univ., Morgantown, WV (United States)
Univ. of Liege (Belgium). CESAM
West Virginia Univ., Morgantown, WV (United States); Rutgers Univ., Piscataway, NJ (United States)
Univ. de Chile, Santiago (Chile); Center for the Development of Nanoscience and Nanotechnology (CEDENNA), Santiago (Chile)

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. Furthermore, 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.

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Research Organization:: West Virginia Univ., Morgantown, WV (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF); Fondecyt

Grant/Contract Number:: SC0016176; ACI-1053575; 1150806; 1191353

OSTI ID:: 1802849

Alternate ID(s):: OSTI ID: 1606271

Journal Information:: Computer Physics Communications, Vol. 251, Issue C; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 158 works

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Two-dimensional hydrogenated buckled gallium arsenide: an ab initio study González-García, A.; López-Pérez, W.; González-Hernández, R. Journal of Physics: Condensed Matter, Vol. 32, Issue 14 https://doi.org/10.1088/1361-648x/ab6043	journal	January 2020

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