[Main] section¶
job: The type of job to execute.
default: akmc
options:
md: Molecular dynamics.
parallel_replica: Calculate the rare-event dynamics of the system by combining transitions observed from multiple trajectories run in parallel.
saddle_search: Do a saddle point search using a minimum mode method.
displacement_sampling: Job to sample different displacement methods and parameters to see which are the most efficient.
process_search: Combined saddle search, minimizations, and prefactor calculations. Used by the aKMC method.
basin_hopping: Search for global minimum using basin hopping method.
minimization: Find the minimum from an initial configuration.
akmc: Run an adaptive kinetic monte carlo simulation.
hessian: Calculate the Hessian matrix for the specified configuration in a process.
prefactor: Calculate the eigenfrequencies for a given configuration.
potential: the type of potential to execute
default: lj
options:
qsc: Quantum Sutton-Chen potential, for FCC metals.
lenosky_Si: Lenosky potential, for silicon.
lammps: The LAMMPS potentials.
sw_si: Stillinger-Weber potential, for silicon.
edip: Environment-Dependent Interatomic Potential, for carbon.
lj: Lennard-Jones potential in reduced units.
morse_pt: Morse potential for platinum.
zpice: Water on platinum.
mpi: Communicate with a mpi process to calculate energy and forces.
bopfox: Bond order potential, for metals.
emt: Effective medium theory, for metals.
eam_al: Embedded atom method parameterized for aluminum.
vasp: Vienna Ab-Initio Simulation Program (VASP) interface.
tersoff_si: Tersoff pair potential with angular terms, for silicon.
tip4p: Point charge model for water.
random_seed: Takes an integer number for the random seed. If this number is less than zero the current time is used as the random seed.
default: -1
temperature: The temperature that the job will run at.
default: 300.0
finite_difference: The finite difference distance to use for dimer, hessian, lanczos, and optimization methods.
default: 0.01
quiet:
default: False