{ "contributor-id" "b645a915-d1fa-4155-a3da-65469f990011" "description" "Embedded-Atom Method (EAM) Model Driver that reads 'Dynamo setfl', 'Dynamo funcfl', and 'Finnis-Sinclair setfl' table files for EAM and Finnis Sinclair potentials (the type of table file is detected automatically). Written in C++, the driver is designed to mimic the behavior of LAMMPS's eam, eam/alloy, and eam/fs pair_styles, except that (1) it uses cubic natural splines instead of cubic Hermite splines and (2) rather than perform linear extrapolation in the event that the embedding density is outside of the interpolative regime tabulated in the parameter file for the relevant species, this implementation provided here will simply return an error message and exit." "developer" [ "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6" "360c0aed-48ce-45f6-ba13-337f12a531e8" "b645a915-d1fa-4155-a3da-65469f990011" "f024c683-cd56-4c2a-834f-f3c1b97c73d6" ] "doi" "10.25950/4cf7be5a" "domain" "openkim.org" "executables" [ "CreateDispatch.sh" ] "extended-id" "EAM_CubicNaturalSpline__MD_853402641673_002" "kim-api-version" "2.0" "maintainer-id" "b645a915-d1fa-4155-a3da-65469f990011" "publication-year" "2018" "simulator-potential-compatibility" [ { "compatibility" "full" "compatibility-notes" "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values." "simulator-potential" "eam" "simulator-name" "LAMMPS" } { "compatibility" "full" "compatibility-notes" "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values." "simulator-potential" "eam/alloy" "simulator-name" "LAMMPS" } { "compatibility" "full" "compatibility-notes" "Requirement for EAM parameter files: To enable auto-detection of table file type (setfl, funcfl, Finnis-Sinclair), all real values within the file are required to be proper floating point numbers with at least a decimal point. This is required in order to distinguish them from integer values." "simulator-potential" "eam/fs" "simulator-name" "LAMMPS" } ] "source-citations" [ { "author" "M Wen and S M Whalen and R S Elliott and E B Tadmor" "doi" "10.1088/0965-0393/23/7/074008" "journal" "Modelling and Simulation in Materials Science and Engineering" "number" "7" "pages" "074008" "recordkey" "MD_853402641673_002a" "recordtype" "article" "title" "Interpolation effects in tabulated interatomic potentials" "volume" "23" "year" "2015" } ] "title" "Cubic-Natural-Spline EAM Model Driver for tabulated potentials with cubic natural spline interpolation v002" }