Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005 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: -3.385272 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.86408294] Tmp Energy: -3.3852723715646276 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.385272 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.86408301] Tmp Energy: -3.3852723715646205 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.385272 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.86408297] Tmp Energy: -3.3852723715646276 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.385272 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.86408296] Tmp Energy: -3.3852723715646187 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.385272 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.86408301] Tmp Energy: -3.38527237156462 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8640829385258275, 3.7416222828796366] Optimization terminated successfully. Current function value: -3.385275 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.86313302 4.68052462] Tmp Energy: -3.385275334667022 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8640829385258275, 3.9754736755596136] Optimization terminated successfully. Current function value: -3.385275 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.86313311 4.68052461] Tmp Energy: -3.3852753346670164 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8640829385258275, 4.2093250682395915] Optimization terminated successfully. Current function value: -3.385275 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.86313308 4.68052461] Tmp Energy: -3.385275334667028 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8640829385258275, 4.443176460919568] Optimization terminated successfully. Current function value: -3.385275 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.86313305 4.68052466] Tmp Energy: -3.3852753346670252 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8640829385258275, 4.6770278535995455] Optimization terminated successfully. Current function value: -3.385275 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.86313305 4.68052455] Tmp Energy: -3.3852753346670292 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8640829385258275, 4.910879246279523] Optimization terminated successfully. Current function value: -3.385275 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.86313303 4.6805248 ] Tmp Energy: -3.385275334667015 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8640829385258275, 5.1447306389595004] Optimization terminated successfully. Current function value: -3.385275 Iterations: 74 Function evaluations: 164 Tmp Lattice Constants: [2.86313307 4.6805245 ] Tmp Energy: -3.3852753346670195 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8640829385258275, 5.378582031639477] Optimization terminated successfully. Current function value: -3.385275 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [2.86313311 4.68052459] Tmp Energy: -3.3852753346670212 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8640829385258275, 5.6124334243194545] Optimization terminated successfully. Current function value: -3.385275 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.86313303 4.68052462] Tmp Energy: -3.385275334667027 -------- Lattice Constants: [2.86313305 4.68052455] Energy: -3.3852753346670292 Lattice Constants: 2.8631330537774726 4.680524553978556 [ { "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" 2.8631330537774726 "source-unit" "angstrom" } "c" { "source-value" 4.680524553978556 "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" 3.3852753346670292 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8631330537774726 "source-unit" "angstrom" } "c" { "source-value" 4.680524553978556 "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" } } ]