Element = Lattice = Model = Element: Zr Lattice: hcp Model: EAM_Dynamo_Mendelev_NiZr__MO_149104665840_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: -6.400696 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [3.20884836] Tmp Energy: -6.40069638299 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.400696 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.20884834] Tmp Energy: -6.40069638299 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.400696 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.20884836] Tmp Energy: -6.40069638299 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.400696 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [3.20884834] Tmp Energy: -6.40069638299 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.400696 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.20884834] Tmp Energy: -6.40069638299 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.2088483573868913, 4.192021940035114] Optimization terminated successfully. Current function value: -6.402247 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [3.18830834 5.28461191] Tmp Energy: -6.40224667461 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.2088483573868913, 4.454023311287309] Optimization terminated successfully. Current function value: -6.402247 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [3.18830837 5.28461185] Tmp Energy: -6.40224667461 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.2088483573868913, 4.716024682539504] Optimization terminated successfully. Current function value: -6.402247 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [3.18830833 5.28461186] Tmp Energy: -6.40224667461 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.2088483573868913, 4.978026053791698] Optimization terminated successfully. Current function value: -6.402247 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [3.18830835 5.28461182] Tmp Energy: -6.40224667461 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.2088483573868913, 5.240027425043893] Optimization terminated successfully. Current function value: -6.402247 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [3.18830836 5.28461179] Tmp Energy: -6.40224667461 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.2088483573868913, 5.502028796296088] Optimization terminated successfully. Current function value: -6.402247 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [3.18830836 5.28461183] Tmp Energy: -6.40224667461 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.2088483573868913, 5.764030167548283] Optimization terminated successfully. Current function value: -6.402247 Iterations: 83 Function evaluations: 168 Tmp Lattice Constants: [3.18830832 5.2846119 ] Tmp Energy: -6.40224667461 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.2088483573868913, 6.026031538800477] Optimization terminated successfully. Current function value: -6.402247 Iterations: 68 Function evaluations: 155 Tmp Lattice Constants: [3.18830839 5.2846118 ] Tmp Energy: -6.40224667461 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.2088483573868913, 6.288032910052672] Optimization terminated successfully. Current function value: -6.402247 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [3.18830833 5.2846119 ] Tmp Energy: -6.40224667461 -------- Lattice Constants: [3.18830837 5.28461185] Energy: -6.40224667461 Lattice Constants: 3.1883083703 5.28461185323 [ { "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" [ "Zr" "Zr" ] } "a" { "source-value" 3.188308370303237 "source-unit" "angstrom" } "c" { "source-value" 5.2846118532276645 "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" 6.402246674605863 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zr" "Zr" ] } "a" { "source-value" 3.188308370303237 "source-unit" "angstrom" } "c" { "source-value" 5.2846118532276645 "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" } } ]