Element = Lattice = Model = Element: C Lattice: hcp Model: Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 Relaxation with c/a ratio fixed Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.0] Creating new atoms: (1, 1, 1) Optimization terminated successfully. Current function value: -4.684750 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.16051141] Tmp Energy: -4.68474955621147 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.684750 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.16051139] Tmp Energy: -4.684749556211506 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.684750 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.1605114] Tmp Energy: -4.684749556211503 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.684750 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [2.16051132] Tmp Energy: -4.684749556211477 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.684750 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.1605114] Tmp Energy: -4.684749556211505 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.1605113944970067, 2.8224802666595195] Optimization terminated successfully. Current function value: -5.933744 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [2.56779772 2.0507879 ] Tmp Energy: -5.933743986601825 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.1605113944970067, 2.998885283325739] Optimization terminated successfully. Current function value: -5.933744 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.56779773 2.0507879 ] Tmp Energy: -5.933743986601823 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.1605113944970067, 3.175290299991959] Optimization terminated successfully. Current function value: -5.933744 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [2.56779772 2.0507879 ] Tmp Energy: -5.933743986601824 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.1605113944970067, 3.3516953166581787] Optimization terminated successfully. Current function value: -5.933744 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.56779772 2.05078789] Tmp Energy: -5.933743986601824 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.1605113944970067, 3.528100333324399] Optimization terminated successfully. Current function value: -5.242507 Iterations: 99 Function evaluations: 211 Tmp Lattice Constants: [1.91150652 7.83997318] Tmp Energy: -5.242506500735324 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.1605113944970067, 3.7045053499906193] Optimization terminated successfully. Current function value: -5.242507 Iterations: 91 Function evaluations: 195 Tmp Lattice Constants: [1.91150652 7.83997461] Tmp Energy: -5.242506500735325 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.1605113944970067, 3.880910366656839] Optimization terminated successfully. Current function value: -5.242507 Iterations: 92 Function evaluations: 196 Tmp Lattice Constants: [1.91150651 7.83996734] Tmp Energy: -5.242506500735324 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.1605113944970067, 4.057315383323059] Optimization terminated successfully. Current function value: -5.242507 Iterations: 84 Function evaluations: 189 Tmp Lattice Constants: [1.91150652 7.83996887] Tmp Energy: -5.242506500735325 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.1605113944970067, 4.233720399989279] Optimization terminated successfully. Current function value: -5.242507 Iterations: 91 Function evaluations: 201 Tmp Lattice Constants: [1.91150652 7.83996988] Tmp Energy: -5.242506500735325 -------- Lattice Constants: [2.56779772 2.0507879 ] Energy: -5.933743986601825 Lattice Constants: 2.567797720439735 2.050787900185452 [ { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.567797720439735 "source-unit" "angstrom" } "c" { "source-value" 2.050787900185452 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "instance-id" 2 "cohesive-free-energy" { "source-value" 5.933743986601825 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.567797720439735 "source-unit" "angstrom" } "c" { "source-value" 2.050787900185452 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } ]