Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_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: -4.339268 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.49774157] Tmp Energy: -4.33926763215 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.339268 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.49774162] Tmp Energy: -4.33926763215 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.339268 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.49774158] Tmp Energy: -4.33926763215 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.339268 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.49774159] Tmp Energy: -4.33926763215 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.339268 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.49774158] Tmp Energy: -4.33926763215 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.497741568088532, 3.2630359206165496] Optimization terminated successfully. Current function value: -4.346880 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.47208931 4.19378938] Tmp Energy: -4.34688012954 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.497741568088532, 3.4669756656550836] Optimization terminated successfully. Current function value: -4.346880 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.47208929 4.19378934] Tmp Energy: -4.34688012954 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.497741568088532, 3.670915410693618] Optimization terminated successfully. Current function value: -4.346880 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [2.47208931 4.1937894 ] Tmp Energy: -4.34688012954 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.497741568088532, 3.8748551557321522] Optimization terminated successfully. Current function value: -4.346880 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.47208932 4.19378944] Tmp Energy: -4.34688012954 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.497741568088532, 4.078794900770687] Optimization terminated successfully. Current function value: -4.346880 Iterations: 66 Function evaluations: 138 Tmp Lattice Constants: [2.47208932 4.1937894 ] Tmp Energy: -4.34688012954 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.497741568088532, 4.282734645809222] Optimization terminated successfully. Current function value: -4.346880 Iterations: 66 Function evaluations: 148 Tmp Lattice Constants: [2.47208931 4.1937894 ] Tmp Energy: -4.34688012954 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.497741568088532, 4.486674390847756] Optimization terminated successfully. Current function value: -4.346880 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.47208932 4.19378941] Tmp Energy: -4.34688012954 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.497741568088532, 4.690614135886289] Optimization terminated successfully. Current function value: -4.346880 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.47208931 4.19378943] Tmp Energy: -4.34688012954 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.497741568088532, 4.894553880924824] Optimization terminated successfully. Current function value: -4.346880 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.4720893 4.19378942] Tmp Energy: -4.34688012954 -------- Lattice Constants: [2.47208932 4.19378941] Energy: -4.34688012954 Lattice Constants: 2.4720893165 4.19378941151 [ { "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" 2.4720893165031947 "source-unit" "angstrom" } "c" { "source-value" 4.193789411508252 "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" 4.346880129544313 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4720893165031947 "source-unit" "angstrom" } "c" { "source-value" 4.193789411508252 "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" } } ]