Element = Lattice = Model = Element: Al Lattice: hcp Model: IMD_EAM_Schopf_AlNiCo_B__MO_128037485276_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: -3.019410 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [ 2.88172242] Tmp Energy: -3.01940971981 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.019410 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.88172242] Tmp Energy: -3.01940971981 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.019410 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.88172242] Tmp Energy: -3.01940971981 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.019410 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [ 2.88172244] Tmp Energy: -3.01940971981 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.019410 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.88172243] Tmp Energy: -3.01940971981 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8817224205704406, 3.7646664057256567] Optimization terminated successfully. Current function value: -3.023532 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [ 2.84176663 4.83625144] Tmp Energy: -3.02353176407 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8817224205704406, 3.9999580560835097] Optimization terminated successfully. Current function value: -3.023532 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [ 2.84176663 4.83625143] Tmp Energy: -3.02353176407 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8817224205704406, 4.2352497064413637] Optimization terminated successfully. Current function value: -3.023532 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [ 2.84176664 4.83625145] Tmp Energy: -3.02353176407 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8817224205704406, 4.4705413567992167] Optimization terminated successfully. Current function value: -3.023532 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [ 2.84176661 4.83625143] Tmp Energy: -3.02353176407 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8817224205704406, 4.7058330071570706] Optimization terminated successfully. Current function value: -3.023532 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [ 2.84176664 4.83625146] Tmp Energy: -3.02353176407 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8817224205704406, 4.9411246575149246] Optimization terminated successfully. Current function value: -3.023532 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [ 2.84176661 4.83625143] Tmp Energy: -3.02353176407 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8817224205704406, 5.1764163078727785] Optimization terminated successfully. Current function value: -3.023532 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [ 2.84176661 4.83625145] Tmp Energy: -3.02353176407 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8817224205704406, 5.4117079582306307] Optimization terminated successfully. Current function value: -3.023532 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [ 2.84176661 4.83625153] Tmp Energy: -3.02353176407 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8817224205704406, 5.6469996085884846] Optimization terminated successfully. Current function value: -3.023532 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [ 2.84176664 4.8362515 ] Tmp Energy: -3.02353176407 -------- Lattice Constants: [ 2.84176661 4.83625143] Energy: -3.02353176407 Lattice Constants: 2.84176661111 4.83625142594 [ { "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" 2.8417666111065794 "source-unit" "angstrom" } "c" { "source-value" 4.8362514259415263 "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" 3.0235317640719024 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8417666111065794 "source-unit" "angstrom" } "c" { "source-value" 4.8362514259415263 "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" } } ]