Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_Onat_Durukanoglu_CuNi__MO_592013496703_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: -4.354000 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.50629291] Tmp Energy: -4.35400044476 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.354000 Iterations: 33 Function evaluations: 74 Tmp Lattice Constants: [2.50629286] Tmp Energy: -4.35400044476 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.354000 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.50629294] Tmp Energy: -4.35400044476 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.354000 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.50629289] Tmp Energy: -4.35400044476 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.354000 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.50629294] Tmp Energy: -4.35400044476 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5062928631901746, 3.274207285757342] Optimization terminated successfully. Current function value: -4.364030 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.47161138 4.2055033 ] Tmp Energy: -4.36402994836 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5062928631901746, 3.4788452411171757] Optimization terminated successfully. Current function value: -4.364030 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.47161135 4.20550324] Tmp Energy: -4.36402994836 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5062928631901746, 3.6834831964770096] Optimization terminated successfully. Current function value: -4.364030 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.47161133 4.20550328] Tmp Energy: -4.36402994836 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5062928631901746, 3.8881211518368435] Optimization terminated successfully. Current function value: -4.364030 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.47161136 4.20550336] Tmp Energy: -4.36402994836 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5062928631901746, 4.092759107196677] Optimization terminated successfully. Current function value: -4.364030 Iterations: 64 Function evaluations: 139 Tmp Lattice Constants: [2.47161134 4.20550327] Tmp Energy: -4.36402994836 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5062928631901746, 4.297397062556511] Optimization terminated successfully. Current function value: -4.364030 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.47161135 4.20550336] Tmp Energy: -4.36402994836 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5062928631901746, 4.502035017916345] Optimization terminated successfully. Current function value: -4.364030 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.47161132 4.20550341] Tmp Energy: -4.36402994836 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5062928631901746, 4.706672973276179] Optimization terminated successfully. Current function value: -4.364030 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [2.47161135 4.20550325] Tmp Energy: -4.36402994836 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5062928631901746, 4.911310928636013] Optimization terminated successfully. Current function value: -4.364030 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.47161131 4.20550332] Tmp Energy: -4.36402994836 -------- Lattice Constants: [2.47161136 4.20550336] Energy: -4.36402994836 Lattice Constants: 2.47161135954 4.20550335834 [ { "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" [ "Ni" "Ni" ] } "a" { "source-value" 2.471611359541477 "source-unit" "angstrom" } "c" { "source-value" 4.205503358344177 "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" 4.364029948359433 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.471611359541477 "source-unit" "angstrom" } "c" { "source-value" 4.205503358344177 "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" } } ]