Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_Mendelev_Han_Fe_2__MO_769582363439_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: -3.959533 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.58524994] Tmp Energy: -3.95953282882 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.959533 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.58524981] Tmp Energy: -3.95953282882 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.959533 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.58524996] Tmp Energy: -3.95953282882 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.959533 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.58524993] Tmp Energy: -3.95953282882 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.959533 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.58524992] Tmp Energy: -3.95953282882 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5852499566972256, 3.3773564007789383] Optimization terminated successfully. Current function value: -3.972074 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.52836919 4.37801077] Tmp Energy: -3.9720739605 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5852499566972256, 3.588441175827622] Optimization terminated successfully. Current function value: -3.972074 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.52836916 4.37801079] Tmp Energy: -3.9720739605 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5852499566972256, 3.7995259508763057] Optimization terminated successfully. Current function value: -3.972074 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.52836918 4.37801082] Tmp Energy: -3.9720739605 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5852499566972256, 4.010610725924989] Optimization terminated successfully. Current function value: -3.972074 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.52836924 4.37801075] Tmp Energy: -3.9720739605 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5852499566972256, 4.221695500973673] Optimization terminated successfully. Current function value: -3.972074 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.52836915 4.37801097] Tmp Energy: -3.9720739605 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5852499566972256, 4.432780276022356] Optimization terminated successfully. Current function value: -3.972074 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.52836913 4.37801083] Tmp Energy: -3.9720739605 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5852499566972256, 4.643865051071041] Optimization terminated successfully. Current function value: -3.972074 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.52836919 4.37801098] Tmp Energy: -3.9720739605 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5852499566972256, 4.854949826119723] Optimization terminated successfully. Current function value: -3.972074 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [2.52836917 4.37801074] Tmp Energy: -3.9720739605 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5852499566972256, 5.066034601168407] Optimization terminated successfully. Current function value: -3.972074 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [2.52836914 4.37801079] Tmp Energy: -3.9720739605 -------- Lattice Constants: [2.52836919 4.37801077] Energy: -3.9720739605 Lattice Constants: 2.52836918534 4.37801076664 [ { "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" 2.5283691853392454 "source-unit" "angstrom" } "c" { "source-value" 4.378010766643861 "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" 3.972073960499933 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5283691853392454 "source-unit" "angstrom" } "c" { "source-value" 4.378010766643861 "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" } } ]