Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_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: -3.382117 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.86316648] Tmp Energy: -3.3821173685229544 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.382117 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.86316655] Tmp Energy: -3.3821173685229486 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.382117 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.86316642] Tmp Energy: -3.382117368522926 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.382117 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.86316644] Tmp Energy: -3.38211736852293 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.382117 Iterations: 33 Function evaluations: 74 Tmp Lattice Constants: [2.86316643] Tmp Energy: -3.382117368522932 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8631664752960235, 3.740425020329747] Optimization terminated successfully. Current function value: -3.383142 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.84508461 4.74619677] Tmp Energy: -3.383142391567907 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8631664752960235, 3.9742015841003555] Optimization terminated successfully. Current function value: -3.383142 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.84508456 4.746197 ] Tmp Energy: -3.3831423915679117 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8631664752960235, 4.207978147870965] Optimization terminated successfully. Current function value: -3.383142 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.84508449 4.746197 ] Tmp Energy: -3.3831423915679077 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8631664752960235, 4.441754711641574] Optimization terminated successfully. Current function value: -3.383142 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.84508454 4.7461971 ] Tmp Energy: -3.3831423915679113 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8631664752960235, 4.675531275412183] Optimization terminated successfully. Current function value: -3.383142 Iterations: 61 Function evaluations: 139 Tmp Lattice Constants: [2.84508463 4.74619694] Tmp Energy: -3.3831423915679006 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8631664752960235, 4.909307839182793] Optimization terminated successfully. Current function value: -3.383142 Iterations: 65 Function evaluations: 138 Tmp Lattice Constants: [2.84508454 4.74619672] Tmp Energy: -3.3831423915679033 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8631664752960235, 5.143084402953402] Optimization terminated successfully. Current function value: -3.383142 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.84508462 4.74619681] Tmp Energy: -3.3831423915679104 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8631664752960235, 5.37686096672401] Optimization terminated successfully. Current function value: -3.383142 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.84508452 4.74619695] Tmp Energy: -3.383142391567922 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8631664752960235, 5.610637530494619] Optimization terminated successfully. Current function value: -3.383142 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.84508464 4.7461969 ] Tmp Energy: -3.383142391567914 -------- Lattice Constants: [2.84508452 4.74619695] Energy: -3.383142391567922 Lattice Constants: 2.845084520770221 4.746196952293031 [ { "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" 2.845084520770221 "source-unit" "angstrom" } "c" { "source-value" 4.746196952293031 "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" 3.383142391567922 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.845084520770221 "source-unit" "angstrom" } "c" { "source-value" 4.746196952293031 "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" } } ]