NAME
vasp2cif - tool to make CIF format files out of VASP POSCAR+POTCAR/OUTCAR files
SYNOPSIS
vasp2cif [options]
OPTIONS
- -h, --help
-
show this help message and exit
- -v, --verbose
-
Print CIF to stdout
- -o FILE, --output=FILE
-
Save CIF to named file
- -e list of elements, --elements=list of elements
-
Supply elements if no POTCAR is present. Example: --elements="Fe,Co,Ni"
- --occupancies=list of occupanciess
-
Supply concentrations of elements. Must match the elements in POSCAR. Example: --occupancies="1.0,0.5,0.5"
- --displacement-vector=[x,y,z]
-
A vector in relative coordinates with which to displace all atoms before outputting to .cif file.
- --findsym-tolerance=FINDSYMTOL
-
Tolerance used for FINDSYM (default=0, minimal value).
- --no-findsym
-
Don't run FINDSYM to find symmetry of the crystal.