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Data extraction of eg-t2g from vasp output files.
Posted: Sun Apr 07, 2024 8:47 am
by 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 ?
Re: Data extraction of eg-t2g from vasp output files.
Posted: Sun Apr 07, 2024 7:28 pm
by 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.