PyProcar-开源
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Last updated: March 21, 2018
PyProcar Manual
A python package for vasp and abinit post-processing.
Contributors:
Francisco Munoz
Aldo Romero
Sobhit Singh
Uthpala Herath
Pedram Tavadze
This code reads the PROCAR file obtained from VASP or Abinit calculations and does the post
processing.
The following plots can be obtained.
(i) the electronic bandstructure along a defined k-path,
(ii) the spin-texture calculated at a constant energy surface in a 2D k-mesh,
(iii) Orbital/Atom/Spin projected bandstructure,
(iv) Fermi-surface, (Pedram,Uthpala: TBD)
(v) Optical transition matrix elements in the full Brillouin zone (TBD).
OUTCAR file or an equivalent Abinit output file is required to extract the Fermi-energy and reciprocal
lattice vectors.
Note: We need to first repair the PROCAR file before it can be parsed by the PyProcar code. The reason
for this is the improper writing (without space) of some k-points in the VASP-generated PROCAR file.
For example: 0.33333-0.3333-0.00000
To start off, import pyprocar as follows.
import pyprocar
To repair PROCAR, use the following command:
pyprocar.repair(‘PROCAR’, ‘PROCAR-repaired’)
Now use the PROCAR-repaired file for further processing of data.
To quickly plot the electronic bandstructure:
Sobhit Singh
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