Element = Lattice = Model = Element: Ni Lattice: hcp Model: IMD_EAM_Schopf_AlNiCo_A__MO_122703700223_002 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: -1.757078 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.78152825] Tmp Energy: -1.75707774706 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.757078 Iterations: 35 Function evaluations: 72 Tmp Lattice Constants: [ 2.78152826] Tmp Energy: -1.75707774706 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.757078 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.78152826] Tmp Energy: -1.75707774706 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.757078 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [ 2.78152826] Tmp Energy: -1.75707774706 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.757078 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [ 2.78152826] Tmp Energy: -1.75707774706 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7815282554365695, 3.6337732965085148] Optimization terminated successfully. Current function value: -1.793550 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [ 2.73781575 4.61073718] Tmp Energy: -1.79354980871 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7815282554365695, 3.8608841275402965] Optimization terminated successfully. Current function value: -1.793550 Iterations: 78 Function evaluations: 157 Tmp Lattice Constants: [ 2.73781574 4.61073718] Tmp Energy: -1.79354980871 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7815282554365695, 4.0879949585720787] Optimization terminated successfully. Current function value: -1.793550 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [ 2.73781574 4.61073719] Tmp Energy: -1.79354980871 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7815282554365695, 4.3151057896038605] Optimization terminated successfully. Current function value: -1.793550 Iterations: 66 Function evaluations: 139 Tmp Lattice Constants: [ 2.73781574 4.61073718] Tmp Energy: -1.79354980871 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7815282554365695, 4.5422166206356431] Optimization terminated successfully. Current function value: -1.793550 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [ 2.73781574 4.61073718] Tmp Energy: -1.79354980871 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7815282554365695, 4.7693274516674258] Optimization terminated successfully. Current function value: -1.793550 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [ 2.73781573 4.61073719] Tmp Energy: -1.79354980871 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7815282554365695, 4.9964382826992075] Optimization terminated successfully. Current function value: -1.793550 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [ 2.73781573 4.6107372 ] Tmp Energy: -1.79354980871 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7815282554365695, 5.2235491137309893] Optimization terminated successfully. Current function value: -1.793550 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [ 2.73781574 4.61073719] Tmp Energy: -1.79354980871 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7815282554365695, 5.4506599447627719] Optimization terminated successfully. Current function value: -2.281457 Iterations: 79 Function evaluations: 172 Tmp Lattice Constants: [ 2.66246687 7.78870982] Tmp Energy: -2.28145714161 -------- Lattice Constants: [ 2.66246687 7.78870982] Energy: -2.28145714161 Lattice Constants: 2.66246686869 7.7887098186 [ { "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" 2.6624668686937047 "source-unit" "angstrom" } "c" { "source-value" 7.7887098185975967 "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" 2.2814571416108365 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.6624668686937047 "source-unit" "angstrom" } "c" { "source-value" 7.7887098185975967 "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" } } ]