CORRelation DUMPer 3.48, by Axel van de Walle
-h Display more help (Default: Off)
-2=[real] Maximum distance between two points within a pair (Default: 0)
-3=[real] Maximum distance between two points within a triplet (Default: 0)
-4=[real] Maximum distance between two points within a quadruplet (Default: 0)
-5=[real] Maximum distance between two points within a quintuplet (Default: 0)
-6=[real] Maximum distance between two points within a sextuplet (Default: 0)
-l=[string] Input file defining the lattice (default: lat.in)
-s=[string] Input file defining the structure (default: str.out)
-pc Print composition only (Default: Off)
-pcm Print composition matrix only (Default: Off)
-fast Use fast algo to calculate correlations of 'simple' supercells (Default: Off)
-skipr Skip algorithm robust to relaxations (Default: Off)
-sym Just find space group (Default: Off)
-clus Just find clusters (Default: Off)
-c Read cluster file instead of writing it (Default: Off)
-cf=[string] File name of the cluster file (default: clusters.out)
-z=[real] Tolerance for finding symmetry operations (default: 1e-3)
-sig=[int] Number of significant digits printed (default: 5)
-noe Do not include empty cluster (Default: Off)
-nop Do not include point cluster(s) (Default: Off)
-noc Do not include any cluster(s) (Default: Off)
-eca Calculate Energy of Clusters of Atoms (Default: Off)
-wu=[string] Write Unrelaxed structure into specified file (Default: )
-rnd Print correlation of the random state of the same composition as the input
structure (Default: Off)
-eci=[string] Predict quantity using ECI in specified file (Default: )
-mi Multiplicities are already included in ECI file (Default: Off)
-crf=[string] Select correlation functions (default: trigo)
-nb Print structure number (Default: Off)
-ro Read lattice file containing occupation variables (this code does not make use of
them) (Default: Off)
avdw@alum.mit.edu Wed, Dec 6, 2023 12:55:16 PM