Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_Sturgeon_Laird_Al__MO_120808805541_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: -3.338684 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.87958732] Tmp Energy: -3.33868432622 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.338684 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.87958731] Tmp Energy: -3.33868432622 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.338684 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.87958735] Tmp Energy: -3.33868432622 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.338684 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.87958731] Tmp Energy: -3.33868432622 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.338684 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.8795873] Tmp Energy: -3.33868432622 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8795873062917963, 3.761877104112212] Optimization terminated successfully. Current function value: -3.345536 Iterations: 82 Function evaluations: 172 Tmp Lattice Constants: [2.83744895 4.83958756] Tmp Energy: -3.345536128 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8795873062917963, 3.996994423119225] Optimization terminated successfully. Current function value: -3.345536 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [2.83744899 4.8395875 ] Tmp Energy: -3.345536128 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8795873062917963, 4.232111742126238] Optimization terminated successfully. Current function value: -3.345536 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.83744897 4.83958752] Tmp Energy: -3.345536128 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8795873062917963, 4.467229061133251] Optimization terminated successfully. Current function value: -3.345536 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.83744899 4.83958745] Tmp Energy: -3.345536128 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8795873062917963, 4.7023463801402645] Optimization terminated successfully. Current function value: -3.345536 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.83744895 4.83958753] Tmp Energy: -3.345536128 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8795873062917963, 4.937463699147278] Optimization terminated successfully. Current function value: -3.345536 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.83744896 4.8395875 ] Tmp Energy: -3.345536128 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8795873062917963, 5.1725810181542915] Optimization terminated successfully. Current function value: -3.345536 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.83744895 4.83958758] Tmp Energy: -3.345536128 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8795873062917963, 5.407698337161304] Optimization terminated successfully. Current function value: -3.345536 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.83744895 4.83958756] Tmp Energy: -3.345536128 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8795873062917963, 5.642815656168318] Optimization terminated successfully. Current function value: -3.345536 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.83744898 4.83958755] Tmp Energy: -3.345536128 -------- Lattice Constants: [2.83744897 4.83958752] Energy: -3.345536128 Lattice Constants: 2.83744897372 4.83958752045 [ { "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" 2.8374489737210293 "source-unit" "angstrom" } "c" { "source-value" 4.839587520453899 "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" 3.3455361280029527 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8374489737210293 "source-unit" "angstrom" } "c" { "source-value" 4.839587520453899 "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" } } ]