Discontinued

Developement continues here.

VASP-tools

My collection of tools for pre- and post-processing VASP calculations. Mainly Python and Bash.

Dependencies

Different for each script, but mainly

• ASE
• VTST
• Pymatgen

Pre-Processing

Post-Processing

• chgcar2cube.py: Convert CHGCAR-like files to cube files using Pymatgen and ASE.
• neb2movie.py: Convert VASP NEB to ASE ext-xyz movie, just like nebmovie.pl of VTST.
• poscar2nbands.py: Helper to get the NBANDS value for LOBSTER calculations using the current POSCAR, INCAR and POTCAR setup with 'standard' options.
• vasp2traj.py: Convert VASP geometry optimization output to ASE compatible ext-xyz trajectory file.
• vasp-check.py: Assert proper occupations and SCF+GO convergence in VASP using ASE.
• vasp-combine-vef.py: Creates a plot of energy and forces along multiple GO runs (e.g. for restart jobs). Runs TST vef.py in all subfolders and this folder containing a vasprun.xml file (depth one) and combines them in a single plot. (Got a bad absolute path in there)
• visualize-magnetization.sh: Creates a VMD visualisation state file for the magnetization denisty by splitting the CHGCAR (by running chgsplit.pl), converting it to a cube file (by running chgcar2cube.sh) and then creating representations for VMD.