PHase Boundary 3.48, by Axel van de Walle
-h Help (Default: Off)
-mu=[real] initial chemical potential (Default: Off)
-T=[real] initial temperature (Default: Off)
-dmu=[real] chemical potential adjustment step (Default: Off)
-dT=[real] temperature step (Default: Off)
-mug=[real] Gap between the mu in phase 1 and mu in phase 2 (default: 0)
-ltep=[real] threshold free energy precision to use MC instead of LTE (in units of T)
(default: always MC)
-er=[real] enclosed radius (Default: 0)
-gs1=[int] ground state for phase #1 (Default: -2)
-gs2=[int] ground state for phase #2 (Default: -2)
-is1=[string] File name containing a user-specified initial configuration (replaces -gs1)
(Default: )
-is2=[string] File name containing a user-specified initial configuration (replaces -gs2)
(Default: )
-d1=[string] directory for phase #1 (default: current dir)
-d2=[string] directory for phase #2 (default: current dir)
-lro print long range order parameter (Default: Off)
-tstat=[real] Critical value of the test for discontinuity (Default: 3)
-smax=[real] Maximum step (experimental feature) (Default: 1e+50)
-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)
-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)
-dn Go down in temperature (Default: Off)
-dx=[real] Concentration Precision (Default: 0)
-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