Monte Carlo

job = monte_carlo reads pos.con. When [Main] checkpoint is set and pos_cp.con exists, the client reads that file. It writes out.con, results.dat, and movie.con.

[Monte Carlo] step_size (default 0.005) is the standard deviation of a Gaussian kick on each Cartesian coordinate, in the length unit of the positions. Fully fixed atoms get no kick. [Monte Carlo] steps (default 1000) is the number of trials. Both values must be positive.

The temperature is [Main] temperature, in kelvin, and must be positive. A downhill trial is kept. An uphill trial is kept with probability exp(-de/(kB*temperature)). kB is in eV/K.

[Main]
job = monte_carlo
temperature = 300

[Monte Carlo]
step_size = 0.005
steps = 1000