cellcvrt 3.48, by Axel van de Walle
Performs various conversions/changes on structure (or lattices).
Reads from stdin, writes to stdout.
-c Use cartesian coordinates (Default: Off)
-f Use fractional coordinates (Default: Off)
-cc Find conventional cell and use it as coordinate system (Default: Off)
-abc Use a b c alpha beta gamma format to specify axes (Default: Off)
-noabc Use cartesian format to specify the axes (the default) (Default: Off)
-ro Read fractional Occupation (Default: Off)
-u=[string] User-specified coordinate system input file (optional) (Default: )
-uss=[string] User-specified supercell (Default: )
-ss=[int] Simple supercell (multiple of axes in all directions) (Default: 0)
-fc Fix cell (to make it as symmetric as possible) (Default: Off)
-s Look for smaller unit cell (Default: Off)
-sh=[string] Shift all atoms (default 0,0,0).
-ja=[real] Jitter all atoms positions by a random amount less than specified (Default: 0)
-jc=[real] Jitter all cell parameters by a random amount less than the fraction specified
(Default: 0)
-sd=[int] Seed for random number generation (default: use clock)
-sg=[string] Space group file (Default: )
-gsg Generate Space Group (Default: Off)
-wi Wrap all atoms inside unit cell (Default: Off)
-wiu Wrap all atoms inside unit cell and undo shift (Default: Off)
-rr Remove redundant atoms (Default: Off)
-rra Remove redundant atoms and average (Default: Off)
-ar Add redundant atoms (Default: Off)
-osf=[string] Original setting file (optional) (Default: )
-fsf=[string] Final setting file (optional) (Default: )
-r Print reciprocal unit cell (Default: Off)
-fs=[int] Index of first structure to process (default: 1)
-ns=[int] Number of structures to process (Default: 2147483647)
-slf=[string] Structure list file (Default: )
-pn Print the number of atoms in the structure only (Default: Off)
-pv Print volume of cell only (Default: Off)
-sym Print spacegroup (Default: Off)
-ppg Print point group name (Default: Off)
-pbv Print Bravais Lattice name (Default: Off)
-sc=[real] Scale factor (default: 1)
-sig=[int] Number of significant digits to print in output files (Default: 6)
-z=[real] Tolerance for checking overlap (Default 1e-3)
avdw@alum.mit.edu Wed, Dec 6, 2023 12:55:16 PM