Data extraction of eg-t2g from vasp output files.

[farah_shahzadi]

How to get data about eg and t2g from vasp files or in which type of calcualtions i get their information?How can i plot them using gnuplot ?

[martin.schlipf]

If your octahedron is aligned with the Cartesian axes, you can use py4vasp to get the raw data.

Code: Select all

import py4vasp
calc = py4vasp.Calculation.from_path("/path/to/vasp/calculation")
calc.dos.plot("dxy + dxz + dyz, dx2y2 + dz2")

You can also export this data to csv, if you prefer using a different plotting tool like gnuplot. Notice that py4vasp requires that you compile VASP with HDF5 support and VASP >= 6.2.