EAMPA Program ##################################################### Embedded Atom Method Potential Analyser Written in Python and Fortran (uses F2PY). What does it do? ##################################################### Can be used to calculate: · energy · energy, forces · energy, forces, stress of a collection of atoms Calculates some other properties: · a0 · v0 · e0 · b0 · 9 independent elastic constants (Orthorhombic) · shear modulus · young's modulus · estimated melting temperature What configuration files can be used? ##################################################### There is a native format (see examples) similar to an xyz type file. It will read Quantum Espresso PWscf output files. What potentials? ##################################################### EAM potentials. Works with potentials in the following form: Pair: V(r) Density - one or multiple distinct functions: rho_1(r), rho_2(r), rho_3(r) Embedding term - one or multiple terms: F_1(rho_1) + F_2(rho_2) + F_3(rho_3) The potentials can be tabulated or analytic. It's easy to add new, custom functions, either in Python or the F2PY module.