Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_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: -3.325579 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.87281979] Tmp Energy: -3.3255786358480544 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.325579 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.87281976] Tmp Energy: -3.325578635848047 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.325579 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.87281972] Tmp Energy: -3.3255786358480455 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.325579 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.87281975] Tmp Energy: -3.325578635848048 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.325579 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.87281981] Tmp Energy: -3.3255786358480526 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8728197872638725, 3.753036054275951] Optimization terminated successfully. Current function value: -3.332214 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.81911187 4.94448352] Tmp Energy: -3.3322137376481433 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8728197872638725, 3.9876008076681977] Optimization terminated successfully. Current function value: -3.332214 Iterations: 72 Function evaluations: 159 Tmp Lattice Constants: [2.81911184 4.94448339] Tmp Energy: -3.3322137376481433 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8728197872638725, 4.222165561060445] Optimization terminated successfully. Current function value: -3.332214 Iterations: 66 Function evaluations: 148 Tmp Lattice Constants: [2.81911187 4.94448341] Tmp Energy: -3.332213737648142 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8728197872638725, 4.456730314452692] Optimization terminated successfully. Current function value: -3.332214 Iterations: 66 Function evaluations: 150 Tmp Lattice Constants: [2.81911182 4.94448344] Tmp Energy: -3.332213737648144 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8728197872638725, 4.691295067844939] Optimization terminated successfully. Current function value: -3.332214 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.81911185 4.94448348] Tmp Energy: -3.332213737648147 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8728197872638725, 4.925859821237186] Optimization terminated successfully. Current function value: -3.332214 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.81911188 4.94448323] Tmp Energy: -3.332213737648142 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8728197872638725, 5.160424574629433] Optimization terminated successfully. Current function value: -3.332214 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.81911182 4.94448359] Tmp Energy: -3.332213737648148 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8728197872638725, 5.394989328021679] Optimization terminated successfully. Current function value: -3.332214 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [2.81911187 4.94448338] Tmp Energy: -3.332213737648148 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8728197872638725, 5.629554081413926] Optimization terminated successfully. Current function value: -3.332214 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.81911184 4.94448349] Tmp Energy: -3.3322137376481478 -------- Lattice Constants: [2.81911182 4.94448359] Energy: -3.332213737648148 Lattice Constants: 2.8191118150869894 4.944483593335538 [ { "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" 2.8191118150869894 "source-unit" "angstrom" } "c" { "source-value" 4.944483593335538 "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" 3.332213737648148 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8191118150869894 "source-unit" "angstrom" } "c" { "source-value" 4.944483593335538 "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" } } ]