mcmc
Monte Carlo Markov Chain canonical sampling of the configuration space confined to the Voronoi cell
| -h | Display more help (Default: Off) |
| -gip | Generate Gaussian quadrature points for adiabatic switching thermodynamic integration (default: 5-point Gaussian quadrature) (Default: Off) |
| -ip=[string] | Input file including the Gaussian quadrature points for adiabatic switching thermodynamic integration (a pair of abscissa and weight per line) (Default: ) |
| -r | Run Monte Carlo sampling (Default: Off) |
| -u | Sample the internal energy of the real system (Default: Off) |
| -fvib | Calculate vibrational free energy (Default: Off) |
| -test | Run Monte Carlo sampling to estimate the best parameters for the Markov chain (Default: Off) |
| -T=[real] | Temperature in Kelvin (default: 300) |
| -l=[string] | Input file defining the augmented lattice (default: lat.in) |
| -is=[string] | Input file defining the ideal structure (default: str.in) |
| -rs=[string] | Input file defining the relaxed structure (default: str_relax.out) |
| -ff=[string] | Input file defining the forces on the relaxed structure (default: force_final.out) |
| -hf=[string] | Input file defining the hessian of the relaxed structure (default: hessian.out) |
| -etol=[real] | Target precision for Monte Carlo sampling average calculation (default: 10e-3 eV) |
| -c=[real] | Curvature magnitude for the reference state potnetial in adiabatic switching (default: 20 eV/A/A) |
| -sd=[int] | Seed for random number generation (default: use clock) |
| -ss=[real] | Magnitude for maximum step size in Monte Carlo random sampling (default: 1e-2) |
| -burnInNum=[int] | The number of initial steps in the Markov chain to de discarded (default: 10e4) |
| -gapNum=[int] | The number of steps in between Markov chain steps to be included in the ensemble averaging (default: 10e4) |
| -d | Use all default values (Default: Off) |