K4ys4r/ProcarPy

ProcarPy Module

What is ProcarPy

ProcarPy is a Python module which allows to parse and plot the electronic band structure diagram from VASP PROCAR file.
Numpy and Matplotlib packages are required.

What ProcarPy can do ?

There is different PROCAR output format. However ProcarPy can parse and process all PROCAR files from tags below:

• LORBIT = 10 : PROCAR not decomposed (s, p, d).
• LORBIT = 11 : PROCAR lm decomposed (s, p_y, p_z, p_x, d_xy, d_yz, ...).
• ISPIN = 2 : Spin Polarized Calculation (s_up, s_down, p_up, p_down, ...).
• LNONCOLLINEAR=.TRUE. : Spin-orbit coupling.
  

Then, with ProcarPy, the total and projected electronic band structure can be plotted.

Usage of ProcarPy

Some tutorials have been performed to show how ProcarPy can be handled.

• Si Diamond Structure
• Hematite (α-Fe₂O₃) Spin-Polarized calculation
• Cobalt Spin-Orbit coupling