PyProcar: A Python library for electronic structure pre/post-processing
PyProcar: A Python library for electronic structure pre/post-processing
复制标题
DOI：
10.1016/j.cpc.2019.107080
复制
发表时间：
2020-06-01
影响因子：
6.3
通讯作者：
Romero, Aldo H.
中科院分区：
文献类型：
--
作者：
Herath, Uthpala;Tavadze, Pedram;Romero, Aldo H.
该程序将能带结构和费米面绘制为电子结构计算中布里渊区和能带中每个k点的位置和/或S、p、d、f投影波函数的函数。这可以在任何电子结构代码之上执行，只要频带和投影信息是按照VASP和ABINIT代码所做的那样以Procar格式写入的。可以很容易地修改PyProcar以读取其他格式。这个包特别适合于理解原子效应对能带结构、费米表面、自旋织构等的影响。在费米表面的情况下，该软件包能够根据其他属性(如电子速度或自旋投影)绘制具有颜色的表面。用于计算属性的网格不需要与用于获得费米曲面的网格相同。具有为k网格中的每个k点和每个带评估的特定属性的文件可用于投影其他属性，例如电子-声子平均路径、费米速度、电子有效质量等。另一个现有特征涉及将超单元计算的带展开到预定义的单元格。(C)2019爱思唯尔B.V.保留所有权利。
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. (C) 2019 Elsevier B.V. All rights reserved.