Potential

potential: the type of potential to execute

default: lj

options:

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.

ext_pot: Writes box size and coordinates to the file ‘from_eon_to_ext’

Make a system call for the binary ‘ext_pot’, which should read the coordinates and return the energy and forces to the file ‘from_ext_to_eon’

log_potential: If true write timing information about each force call to client.log

default: true if potential is mpi, vasp, bop, or bopfox

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

10. Tersoff, Phys. Rev. B 38, 9902–9905 (1988) doi:10.1103/PhysRevB.38.9902

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