corrdump

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)


[email protected] Wed, Dec 6, 2023 12:55:16 PM