GitGreg228 / vasp-scripts

VASP scripts

Crystal structure symmetrizer

Common crystal structure symmetrizers (for example, https://uspex-team.org/online_utilities/poscar2cif/) allow to symmetrize a crystal with specified tolerances, however, they are inconvenient if the task is to see how the symmetry changes with tolerance parameter.

The script symmetrize.py analyzes the symmetry on given range of tolerances with a given step.

Usage

Run

python symmetrize.py

in a folder containing POSCAR file. As result, the symm.json file will be created, containing a dictionary with tolerances and space groups.

Options

If your POSCAR file is named differently (for example, CONTCAR), use:

python symmetrize.py --poscar=CONTCAR

To choose another folder, run

python symmetrize.py --path=your/desired/path

to change the range and step of tolerances, use --tol_step and --tol_max parameters:

python symmetrize.py --tol_step=0.05 --tol_max=0.2

Default --tol_step and --tol_max are 0.01 and 0.5 accordingly. You can also create folders with symmetrized POSCARS and cifs using

python symmetrize.py --q=False