Element = Lattice = Model = Element: Pd Lattice: hcp Model: EAM_Dynamo_ZhouZimmermanWong_2008_PdH__MO_114797992931_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: -3.874262 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.73896333] Tmp Energy: -3.87426221762673 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.874262 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.73896333] Tmp Energy: -3.874262217626738 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.874262 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.73896334] Tmp Energy: -3.8742622176267454 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.874262 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.73896333] Tmp Energy: -3.8742622176267396 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.874262 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.73896333] Tmp Energy: -3.8742622176267405 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.738963335752487, 3.578166718285288] Optimization terminated successfully. Current function value: -3.880217 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [2.71106635 4.67032281] Tmp Energy: -3.8802171232794023 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.738963335752487, 3.801802138178118] Optimization terminated successfully. Current function value: -3.880217 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.71106637 4.67032265] Tmp Energy: -3.8802171232793934 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.738963335752487, 4.025437558070949] Optimization terminated successfully. Current function value: -3.880217 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [2.71106637 4.67032278] Tmp Energy: -3.8802171232793974 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.738963335752487, 4.249072977963779] Optimization terminated successfully. Current function value: -3.874632 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.74878306 4.43184191] Tmp Energy: -3.874631512395786 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.738963335752487, 4.47270839785661] Optimization terminated successfully. Current function value: -3.880217 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.71106636 4.67032265] Tmp Energy: -3.880217123279393 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.738963335752487, 4.69634381774944] Optimization terminated successfully. Current function value: -3.880217 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [2.71106636 4.67032278] Tmp Energy: -3.8802171232793974 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.738963335752487, 4.919979237642271] Optimization terminated successfully. Current function value: -3.880217 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.71106635 4.6703228 ] Tmp Energy: -3.880217123279398 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.738963335752487, 5.1436146575351005] Optimization terminated successfully. Current function value: -3.880217 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.71106635 4.67032286] Tmp Energy: -3.8802171232793934 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.738963335752487, 5.367250077427932] Optimization terminated successfully. Current function value: -3.880217 Iterations: 85 Function evaluations: 171 Tmp Lattice Constants: [2.71106633 4.67032281] Tmp Energy: -3.8802171232793974 -------- Lattice Constants: [2.71106635 4.67032281] Energy: -3.8802171232794023 Lattice Constants: 2.7110663515403415 4.670322807469232 [ { "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" [ "Pd" "Pd" ] } "a" { "source-value" 2.7110663515403415 "source-unit" "angstrom" } "c" { "source-value" 4.670322807469232 "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" 3.8802171232794023 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pd" "Pd" ] } "a" { "source-value" 2.7110663515403415 "source-unit" "angstrom" } "c" { "source-value" 4.670322807469232 "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" } } ]