Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_Dynamo_Pun_2017_Au__MO_188701096956_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: -3.923653 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.87136185] Tmp Energy: -3.9236527508389485 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.923653 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.87136189] Tmp Energy: -3.9236527508389387 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.923653 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.87136185] Tmp Energy: -3.923652750838943 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.923653 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.87136189] Tmp Energy: -3.923652750838951 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.923653 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.87136186] Tmp Energy: -3.923652750838941 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8713618926238267, 3.7511314686936306] Optimization terminated successfully. Current function value: -3.923655 Iterations: 81 Function evaluations: 165 Tmp Lattice Constants: [2.87056189 4.6917435 ] Tmp Energy: -3.9236552443977453 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8713618926238267, 3.985577185486982] Optimization terminated successfully. Current function value: -3.923655 Iterations: 76 Function evaluations: 162 Tmp Lattice Constants: [2.87056192 4.69174335] Tmp Energy: -3.923655244397742 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8713618926238267, 4.220022902280334] Optimization terminated successfully. Current function value: -3.923655 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.87056188 4.69174345] Tmp Energy: -3.9236552443977435 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8713618926238267, 4.454468619073686] Optimization terminated successfully. Current function value: -3.923655 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.87056191 4.69174334] Tmp Energy: -3.9236552443977377 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8713618926238267, 4.688914335867038] Optimization terminated successfully. Current function value: -3.923655 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.87056185 4.69174363] Tmp Energy: -3.923655244397726 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8713618926238267, 4.92336005266039] Optimization terminated successfully. Current function value: -3.923655 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [2.87056188 4.69174344] Tmp Energy: -3.923655244397747 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8713618926238267, 5.157805769453742] Optimization terminated successfully. Current function value: -3.923655 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.87056194 4.69174334] Tmp Energy: -3.92365524439774 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8713618926238267, 5.392251486247093] Optimization terminated successfully. Current function value: -3.923655 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.87056198 4.69174326] Tmp Energy: -3.9236552443977324 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8713618926238267, 5.626697203040445] Optimization terminated successfully. Current function value: -3.923655 Iterations: 79 Function evaluations: 168 Tmp Lattice Constants: [2.87056189 4.69174349] Tmp Energy: -3.923655244397747 -------- Lattice Constants: [2.87056188 4.69174344] Energy: -3.923655244397747 Lattice Constants: 2.8705618752365885 4.6917434378441865 [ { "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" [ "Au" "Au" ] } "a" { "source-value" 2.8705618752365885 "source-unit" "angstrom" } "c" { "source-value" 4.6917434378441865 "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" 3.923655244397747 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Au" "Au" ] } "a" { "source-value" 2.8705618752365885 "source-unit" "angstrom" } "c" { "source-value" 4.6917434378441865 "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" } } ]