Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_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: -3.884441 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.86037661] Tmp Energy: -3.884440551922151 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.884441 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.86037667] Tmp Energy: -3.8844405519221534 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.884441 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.86037661] Tmp Energy: -3.884440551922169 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.884441 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.86037658] Tmp Energy: -3.8844405519221454 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.884441 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.86037668] Tmp Energy: -3.8844405519221468 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.860376605996862, 3.7367803503393464] Optimization terminated successfully. Current function value: -3.886333 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [2.83819845 4.76714832] Tmp Energy: -3.886333053715273 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.860376605996862, 3.970329122235555] Optimization terminated successfully. Current function value: -3.886333 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.83819847 4.76714821] Tmp Energy: -3.886333053715275 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.860376605996862, 4.2038778941317645] Optimization terminated successfully. Current function value: -3.886333 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [2.83819848 4.76714815] Tmp Energy: -3.8863330537152727 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.860376605996862, 4.4374266660279735] Optimization terminated successfully. Current function value: -3.886333 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.8381985 4.76714815] Tmp Energy: -3.886333053715276 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.860376605996862, 4.670975437924183] Optimization terminated successfully. Current function value: -3.886333 Iterations: 69 Function evaluations: 156 Tmp Lattice Constants: [2.83819843 4.76714832] Tmp Energy: -3.8863330537152705 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.860376605996862, 4.904524209820392] Optimization terminated successfully. Current function value: -3.886333 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [2.83819845 4.76714811] Tmp Energy: -3.886333053715257 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.860376605996862, 5.1380729817166015] Optimization terminated successfully. Current function value: -3.886333 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.83819847 4.76714823] Tmp Energy: -3.8863330537152834 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.860376605996862, 5.37162175361281] Optimization terminated successfully. Current function value: -3.886333 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.83819847 4.76714829] Tmp Energy: -3.8863330537152665 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.860376605996862, 5.605170525509019] Optimization terminated successfully. Current function value: -3.886333 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [2.83819854 4.76714815] Tmp Energy: -3.8863330537152545 -------- Lattice Constants: [2.83819847 4.76714823] Energy: -3.8863330537152834 Lattice Constants: 2.8381984747793214 4.767148230046256 [ { "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" [ "Al" "Al" ] } "a" { "source-value" 2.8381984747793214 "source-unit" "angstrom" } "c" { "source-value" 4.767148230046256 "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" 3.8863330537152834 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8381984747793214 "source-unit" "angstrom" } "c" { "source-value" 4.767148230046256 "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" } } ]