potential: the type of potential to execute
default:
ljoptions:
vasp: Vienna Ab-Initio Simulation Program (VASP) interface. [1]
lammps: The LAMMPS potentials. Detailed documentation can be found- on the LAMMPS Potential page. [2]
eam_al: Embedded atom method parameterized for aluminum.
qsc: Quantum Sutton-Chen potential, for FCC metals.
bopfox: Bond order potential, for metals.
emt: Effective medium theory, for metals.
lj: Lennard-Jones potential in reduced unit [3]
morse_pt: Morse potential for platinum.
lenosky_si: Lenosky potential, for silicon. [4]
sw_si: Stillinger-Weber potential, for silicon. [5]
tersoff_si: Tersoff pair potential with angular terms, for silicon. [6]
edip: Environment-Dependent Interatomic Potential, for carbon. [7]
zpice: Water on platinum.
tip4p: Point charge model for water. [8]
mpi: Communicate with a MPI process to calculate energy and- forces. More information can be found on the MPI Potential page.
terminalpotential: Writes box size and coordinates to the file ‘from_eon_to_terminal’- Make a system call for the binary ‘eon_terminal’ Reads return energy of forces from the file ‘from_terminal_to_eon’
log_potential: If true write timing information about each force call to client.log
- default:
trueifpotentialismpi,vasp,bop, orbopfox- otherwise
false
| [1] | Georg, Kresse, “VASP Group, Theoretical Physics Departments, Vienna” |
| [2] | “Large-scale Atomic/Molecular Massively Parallel Simulator, Sandia National Laboratories” |
| [3] | Lennard-Jones, J. E. Proc. R. Soc. Lond.A 106 (738): 463–477 doi:10.1098/rspa.1924.0082 |
| [4] | T.J. Lenosky et.al., Modelling Simul. Mater. Sci. Eng., 8, 825 (2000) doi:10.1088/0965-0393/8/6/305 |
| [5] | Frank H. Stillinger and Thomas A. Weber, Phys. Rev. B 31, 5262–5271 (1985) doi:10.1103/PhysRevB.31.5262 |
| [6] |
|
| [7] | João F. Justo et.al., Phys. Rev. B 58, 2539–2550 (1998) doi:10.1103/PhysRevB.58.2539 |
| [8] | Jorgensen, W. L. et.al, J. Chem. Phys 1983, 79, 926-935. doi:10.1063/1.445869 |