vasp2cif1

Usage

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.