Monte Carlo generator of Special Quasirandom Structures 3.48, by Axel van de Walle
-n=[int] nb of atom/unit cell (Default: 0)
If -n is not specified, generate clusters of the following sizes:
-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 random structure (default: rndstr.in)
-cf=[string] Input file defining the clusters (default: clusters.out)
-tcf=[string] Input file defining the target multibody correlations (default: internally
calculated values for fully disordered state)
-tol=[real] Tolerance for matching correlations (default: 1e-3)
-wr=[real] Weight assigned to range of perfect correlation match in objective function
(default 1)
-wn=[real] Multiplicative decrease in weight per additional point in cluster (default 1)
-wd=[real] Exponent of decay in weight as function of cluster diameter (default 0)
-T=[real] Temperature (default 1)
-pf=[string] Input file defining the optimization parameters (default: sqsparam.in)
-rc Read supercells from file sqscell.out (default: generate internally and write to
sqscell.out) (Default: Off)
-ip=[int] Index of current process (for parallel operation) (Default: -1)
-best Collect best SQS among the outputs of prior parallel runs (Default: Off)
-crf=[string] Select correlation functions (default: trigo)
-sd=[int] Seed for random number generation (default: use clock)
-rt=[int] Read parameter file every (rt) step (default:10000)
-2d Generate only supercells in the plane of a,b axes (Default: Off)
-sig=[int] Number of significant digits to print in output files (default: 6)
-h Display more help (Default: Off)
Perhaps missing -n=[nb of atom/cell] option?
avdw@alum.mit.edu Wed, Dec 6, 2023 12:55:16 PM