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: )
avdw@alum.mit.edu Wed, Dec 6, 2023 12:55:16 PM