Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_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: -4.862593 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.48417521] Tmp Energy: -4.862593293428771 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.862593 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.48417518] Tmp Energy: -4.862593293428749 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.862593 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.48417523] Tmp Energy: -4.862593293428789 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.862593 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.48417521] Tmp Energy: -4.862593293428766 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.862593 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.48417516] Tmp Energy: -4.862593293428748 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4841752275824547, 3.245312927594288] Optimization terminated successfully. Current function value: -4.862847 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.4789145 4.07512279] Tmp Energy: -4.862846525264768 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4841752275824547, 3.4481449855689306] Optimization terminated successfully. Current function value: -4.862847 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.47891455 4.07512274] Tmp Energy: -4.862846525264737 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4841752275824547, 3.6509770435435738] Optimization terminated successfully. Current function value: -4.862847 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.47891445 4.07512293] Tmp Energy: -4.86284652526474 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4841752275824547, 3.8538091015182165] Optimization terminated successfully. Current function value: -4.862847 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.47891448 4.07512279] Tmp Energy: -4.8628465252647475 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4841752275824547, 4.05664115949286] Optimization terminated successfully. Current function value: -4.862847 Iterations: 64 Function evaluations: 139 Tmp Lattice Constants: [2.47891448 4.07512277] Tmp Energy: -4.862846525264736 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4841752275824547, 4.2594732174675025] Optimization terminated successfully. Current function value: -4.862847 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [2.47891451 4.07512262] Tmp Energy: -4.8628465252647475 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4841752275824547, 4.462305275442146] Optimization terminated successfully. Current function value: -4.862847 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.47891453 4.07512271] Tmp Energy: -4.862846525264751 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4841752275824547, 4.665137333416788] Optimization terminated successfully. Current function value: -4.862847 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.47891446 4.07512278] Tmp Energy: -4.8628465252647315 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4841752275824547, 4.867969391391432] Optimization terminated successfully. Current function value: -4.862847 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.47891441 4.0751228 ] Tmp Energy: -4.8628465252647315 -------- Lattice Constants: [2.4789145 4.07512279] Energy: -4.862846525264768 Lattice Constants: 2.4789144960822265 4.075122788774959 [ { "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" 2.4789144960822265 "source-unit" "angstrom" } "c" { "source-value" 4.075122788774959 "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" 4.862846525264768 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4789144960822265 "source-unit" "angstrom" } "c" { "source-value" 4.075122788774959 "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" } } ]