emc2

Eazy Monte Carlo Code 3.48, by Axel van de Walle
     -h            Help (Default: Off)
   -mu0=[real]     initial chemical potential (Default: Off)
    -T0=[real]     initial temperature (Default: Off)
   -mu1=[real]     final chemical potential (Default: Off)
    -T1=[real]     final temperature (Default: Off)
   -dmu=[real]     chemical potential step (Default: Off)
    -dT=[real]     temperature step (Default: Off)
    -db=[real]     inverse temperature step (Default: Off)
    -cm            Set Canonical mode (Default: Off)
     -x=[real]     Set concentration (Default: Off)
   -abs            take chemical potentials as absolute quantities (as in mc.out) (Default: Off)
  -phi0=[real]     initial (grand) canonical potential (Default: Off)
    -er=[real]     set the system  size so that a sphere of that radius must fit inside the 
                     simulation cell (Default: 0)
    -eq=[int]      number of equilibration passes (Default: -1)
     -n=[int]      number of averaging passes (Default: -1)
    -dx=[real]     Target precision for the average concentration (optional, replaces -n and -eq) 
                     (Default: 0)
    -aq=[int]      Alternative quantity that must meet the tolerance specified by -dx. 0: energy, 1: 
                     concentration (default), 2: long-range order, 3- correlations
    -gs=[int]      which ground state to use as initial config (-gs=-1 to use random state, c=1/2) 
                     (Default: -2)
-innerT            inner loop over T (Default: Off)
 -tstat=[real]     Critical value of the test for discontinuity (Default: 3)
-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)
     -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)
    -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)
   -g2c            Convert output to canonical rather than grand-canonical quantities (Default: 
                     Off)
    -is=[string]   File name containing a user-specified initial configuration (replaces -gs) 
                     (Default: )
    -ks=[string]   Specify how k space ECI are calculated (e.g. -ks=cs). (Default: )


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