Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_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: -3.326488 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.89849696] Tmp Energy: -3.3264883404975834 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.326488 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.89849695] Tmp Energy: -3.326488340497581 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.326488 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.89849696] Tmp Energy: -3.326488340497585 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.326488 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.89849695] Tmp Energy: -3.3264883404975807 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.326488 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.89849696] Tmp Energy: -3.326488340497583 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8984969632001594, 3.7865805764517235] Optimization terminated successfully. Current function value: -3.348037 Iterations: 76 Function evaluations: 164 Tmp Lattice Constants: [2.81088692 5.05785631] Tmp Energy: -3.3480370249058975 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8984969632001594, 4.0232418624799555] Optimization terminated successfully. Current function value: -3.348037 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.81088691 5.05785629] Tmp Energy: -3.3480370249058975 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8984969632001594, 4.259903148508189] Optimization terminated successfully. Current function value: -3.348037 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [2.81088692 5.0578563 ] Tmp Energy: -3.348037024905896 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8984969632001594, 4.496564434536421] Optimization terminated successfully. Current function value: -3.348037 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.81088691 5.0578563 ] Tmp Energy: -3.3480370249058953 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8984969632001594, 4.733225720564654] Optimization terminated successfully. Current function value: -3.348037 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [2.81088692 5.05785626] Tmp Energy: -3.3480370249058957 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8984969632001594, 4.969887006592887] Optimization terminated successfully. Current function value: -3.348037 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.8108869 5.05785636] Tmp Energy: -3.3480370249058953 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8984969632001594, 5.20654829262112] Optimization terminated successfully. Current function value: -3.348037 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.81088689 5.05785639] Tmp Energy: -3.348037024905896 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8984969632001594, 5.443209578649352] Optimization terminated successfully. Current function value: -3.348037 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.81088691 5.05785631] Tmp Energy: -3.348037024905895 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8984969632001594, 5.679870864677585] Optimization terminated successfully. Current function value: -3.348037 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.81088692 5.05785628] Tmp Energy: -3.348037024905894 -------- Lattice Constants: [2.81088692 5.05785631] Energy: -3.3480370249058975 Lattice Constants: 2.8108869236044267 5.057856307293611 [ { "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" 2.8108869236044267 "source-unit" "angstrom" } "c" { "source-value" 5.057856307293611 "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" 3.3480370249058975 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8108869236044267 "source-unit" "angstrom" } "c" { "source-value" 5.057856307293611 "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" } } ]