Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_Ackland_Bacon_Fe__MO_142799717516_004 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: -4.182124 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.59457906] Tmp Energy: -4.18212394043 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.182124 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.59457904] Tmp Energy: -4.18212394043 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.182124 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.59457901] Tmp Energy: -4.18212394043 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.182124 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.59457904] Tmp Energy: -4.18212394043 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.182124 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.59457903] Tmp Energy: -4.18212394043 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5945790402591236, 3.389543864509305] Optimization terminated successfully. Current function value: -4.186125 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [2.57106352 4.3029296 ] Tmp Energy: -4.18612546996 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5945790402591236, 3.601390356041136] Optimization terminated successfully. Current function value: -4.186125 Iterations: 79 Function evaluations: 158 Tmp Lattice Constants: [2.57106351 4.30292965] Tmp Energy: -4.18612546996 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5945790402591236, 3.8132368475729677] Optimization terminated successfully. Current function value: -4.186125 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.57106352 4.30292969] Tmp Energy: -4.18612546996 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5945790402591236, 4.025083339104799] Optimization terminated successfully. Current function value: -4.186125 Iterations: 66 Function evaluations: 138 Tmp Lattice Constants: [2.57106352 4.30292961] Tmp Energy: -4.18612546996 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5945790402591236, 4.2369298306366305] Optimization terminated successfully. Current function value: -4.186125 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.5710635 4.3029297] Tmp Energy: -4.18612546996 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5945790402591236, 4.448776322168462] Optimization terminated successfully. Current function value: -4.186125 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.57106352 4.30292968] Tmp Energy: -4.18612546996 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5945790402591236, 4.660622813700294] Optimization terminated successfully. Current function value: -4.186125 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.5710635 4.30292962] Tmp Energy: -4.18612546996 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5945790402591236, 4.872469305232125] Optimization terminated successfully. Current function value: -4.186125 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.57106351 4.30292968] Tmp Energy: -4.18612546996 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5945790402591236, 5.084315796763956] Optimization terminated successfully. Current function value: -4.186125 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.57106353 4.30292962] Tmp Energy: -4.18612546996 -------- Lattice Constants: [2.57106352 4.30292961] Energy: -4.18612546996 Lattice Constants: 2.57106352105 4.30292961482 [ { "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" [ "Fe" "Fe" ] } "a" { "source-value" 2.571063521047937 "source-unit" "angstrom" } "c" { "source-value" 4.302929614823808 "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" 4.18612546995939 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.571063521047937 "source-unit" "angstrom" } "c" { "source-value" 4.302929614823808 "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" } } ]