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Title: 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. 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,more » Fermi velocity, electron effective mass, etc. Another existing feature refers to the band unfolding of supercell calculations into predefined unit cells.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2];  [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [1]
  1. West Virginia Univ., Morgantown, WV (United States)
  2. Univ. of Liege (Belgium). CESAM
  3. West Virginia Univ., Morgantown, WV (United States); Rutgers Univ., Piscataway, NJ (United States)
  4. Univ. de Chile, Santiago (Chile); Center for the Development of Nanoscience and Nanotechnology (CEDENNA), Santiago (Chile)
Publication Date:
Research Org.:
West Virginia Univ., Morgantown, WV (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF); Fondecyt
OSTI Identifier:
1802849
Alternate Identifier(s):
OSTI ID: 1606271
Grant/Contract Number:  
SC0016176; ACI-1053575; 1150806; 1191353
Resource Type:
Accepted Manuscript
Journal Name:
Computer Physics Communications
Additional Journal Information:
Journal Volume: 251; Journal Issue: C; Journal ID: ISSN 0010-4655
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; Computer science; physics; DFT; bandstructure; electronic properties; Fermi-surface; spin texture; Python; condensed matter

Citation Formats

Herath, Uthpala, Tavadze, Pedram, He, Xu, Bousquet, Eric, Singh, Sobhit, Muñoz, Francisco, and Romero, Aldo H. PyProcar: A Python library for electronic structure pre/post-processing. United States: N. p., 2019. Web. doi:10.1016/j.cpc.2019.107080.
Herath, Uthpala, Tavadze, Pedram, He, Xu, Bousquet, Eric, Singh, Sobhit, Muñoz, Francisco, & Romero, Aldo H. PyProcar: A Python library for electronic structure pre/post-processing. United States. https://doi.org/10.1016/j.cpc.2019.107080
Herath, Uthpala, Tavadze, Pedram, He, Xu, Bousquet, Eric, Singh, Sobhit, Muñoz, Francisco, and Romero, Aldo H. Wed . "PyProcar: A Python library for electronic structure pre/post-processing". United States. https://doi.org/10.1016/j.cpc.2019.107080. https://www.osti.gov/servlets/purl/1802849.
@article{osti_1802849,
title = {PyProcar: A Python library for electronic structure pre/post-processing},
author = {Herath, Uthpala and Tavadze, Pedram and He, Xu and Bousquet, Eric and Singh, Sobhit and Muñoz, Francisco and Romero, Aldo H.},
abstractNote = {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.},
doi = {10.1016/j.cpc.2019.107080},
journal = {Computer Physics Communications},
number = C,
volume = 251,
place = {United States},
year = {Wed Nov 27 00:00:00 EST 2019},
month = {Wed Nov 27 00:00:00 EST 2019}
}

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