memc2

Multicomponent Eazy Monte Carlo Code 3.48, by Axel van de Walle
     -h            Help (Default: Off)
    -er=[real]     Set the system  size so that a sphere of that radius must fit inside the 
                     simulation cell (Default: 0)
    -cf=[string]   Control file specifying the ranges of temperature and chem. pot. scanned 
                     (default: control.in)
    -eq=[int]      Number of equilibration passes (Default: -1)
     -n=[int]      Number of averaging passes (Default: -1)
    -tp=[real]     Target precision (optional, replaces -n and -eq) (Default: 0)
    -aq=[int]      Quantity that must meet the tolerance specified by -tp. 1: energy (default), 2: 
                     long-range order, 3-: point correlations
    -gs=[int]      which ground state to use as initial config (-gs=-1 to use random state) 
                     (Default: -2)
     -k=[real]     Boltzman's constant (conversion factor from T to energy) (Default: 1)
   -keV            Set Boltzman's constant to 8.617e-5 so that temperature is in K when energy is in 
                     eV (Default: Off)
   -g2c            Convert output to canonical rather than grand-canonical quantities (Default: 
                     Off)
  -phi0=[real]     initial (grand) canonical potential (default: from mean field approx.)
 -tstat=[real]     Critical value of the test for discontinuity (Default: 3)
   -mft=[real]     Mean field threshold (if |lte-mf|<mft, use mf values instead of mc) (Default: 
                     -1)
  -mftq=[int]      Quantity that must meet the tolerance specified by -mft.0: phi (default) , 1: 
                     energy , 2: long-range order, 3-: concentrations
-sigdig=[int]      Number of significant digits printed (Default: 6)
     -q            Quiet (do not write to stdout) (Default: Off)
     -o=[string]   Output file (default: mc.out)
   -oss=[string]   Output snapshot file (default: mcsnapshot.out)
  -opss=[string]   Output periodic snapshot files (default: do not write)
    -sd=[int]      Seed for random number generation (default: use clock)
    -dl            Drop the last data point of each inner loop (after the phase transition occured) 
                     (Default: Off)
    -is=[string]   File name containing a user-specified initial configuration (replaces -gs) 
                     (Default: )
    -hf            Shift all coordinates by half a grid point in scan (e.g. 2 steps in [0,1] give 
                     0.25,0.75 instead of 0,0.5) (Default: Off)
    -il            Include last coordinate in scan (e.g. 3 steps in [0,1] gives 0,0.5,1 instead of 
                     0,0.333,0.666) (Default: Off)
    -ts=[string]   Triangular scanning. Specify list of composition axes (e.g. -ts=1,2). (Default: 
                     )
   -crf=[string]   Select correlation functions (default: trigo)
    -df=[int]      Max distance between flips (in unit cells) in grand-canonical mode (Default: -1)
    -mf=[int]      Minimum number of flips in grand-canonical mode (experimental) (Default: 0)
    -rw            Use random walk algorithm (experimental) (Default: Off)
   -fdT=[real]     Temperature step for finite differences (Default: 0.01)
  -fdmu=[real]     Chemical potential step for finite differences (Default: 0.01)
    -ks=[string]   Specify how k space ECI are calculated (e.g. -ks=cs). (Default: )


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