.. _potential:

=========
Potential
=========


**potential**: the type of potential to execute

    default: ``lj``

    options:

        ``vasp``: Vienna Ab-Initio Simulation Program (VASP) interface. [#vasp]_

        ``lammps``: The LAMMPS potentials. Detailed documentation can be found
         on the :ref:`LAMMPS Potential<lammps_potential>` page. [#lammps]_

        ``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 [#lj]_

        ``morse_pt``: Morse potential for platinum. 

        ``lenosky_si``: Lenosky potential, for silicon. [#lenosky]_

        ``sw_si``: Stillinger-Weber potential, for silicon. [#swsi]_

        ``tersoff_si``: Tersoff pair potential with angular terms, for silicon. [#tersoff]_

        ``edip``: Environment-Dependent Interatomic Potential, for carbon.
        [#edip]_

        ``zpice``: Water on platinum. 

        ``tip4p``: Point charge model for water. [#tip4p]_

        ``mpi``: Communicate with a MPI process to calculate energy and forces. 
                 More information can be found on the :ref:`MPI Potential<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``

.. [#vasp] Georg, Kresse, `"VASP Group, Theoretical Physics Departments, Vienna" <http://cms.mpi.univie.ac.at/vasp/>`_
.. [#lammps] `"Large-scale Atomic/Molecular Massively Parallel Simulator,  Sandia National Laboratories" <http://http://lammps.sandia.gov/>`_ 
.. [#lj] Lennard-Jones, J. E. Proc. R. Soc. Lond.A **106** (738): 463–477  doi:`10.1098/rspa.1924.0082 <http://dx.doi.org/10.1098%2Frspa.1924.0082>`_
.. [#lenosky] T.J. Lenosky et.al., Modelling Simul. Mater. Sci. Eng., **8**,  825 (2000) doi:`10.1088/0965-0393/8/6/305 <http://dx.doi.org/10.1088/0965-0393/8/6/305>`_
.. [#swsi] Frank H. Stillinger and Thomas A. Weber, Phys. Rev. B **31**, 5262–5271 (1985) doi:`10.1103/PhysRevB.31.5262 <http://link.aps.org/doi/10.1103/PhysRevB.31.5262>`_ 
.. [#tersoff] J. Tersoff, Phys. Rev. B **38**, 9902–9905 (1988) doi:`10.1103/PhysRevB.38.9902 <http://link.aps.org/doi/10.1103/PhysRevB.38.9902>`_ 
.. [#edip] João F. Justo et.al., Phys. Rev. B **58**, 2539–2550 (1998) doi:`10.1103/PhysRevB.58.2539 <http://link.aps.org/doi/10.1103/PhysRevB.58.2539>`_
.. [#tip4p] Jorgensen, W. L. et.al, J. Chem. Phys 1983, **79**, 926-935. doi:`10.1063/1.445869 <http://dx.doi.org/10.1063%2F1.445869>`_