Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_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: -3.325579 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.87281965] Tmp Energy: -3.325578636265477 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.325579 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.87281963] Tmp Energy: -3.3255786362654782 -------- 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: [2.87281968] Tmp Energy: -3.3255786362654844 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.325579 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.87281969] Tmp Energy: -3.3255786362654827 -------- 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: 73 Tmp Lattice Constants: [2.87281973] Tmp Energy: -3.3255786362654765 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.872819684445858, 3.753035919955059] Optimization terminated successfully. Current function value: -3.332214 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.81911188 4.9444827 ] Tmp Energy: -3.332213736545831 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.872819684445858, 3.9876006649522497] Optimization terminated successfully. Current function value: -3.332214 Iterations: 68 Function evaluations: 158 Tmp Lattice Constants: [2.81911192 4.94448256] Tmp Energy: -3.3322137365458313 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.872819684445858, 4.222165409949441] Optimization terminated successfully. Current function value: -3.332214 Iterations: 65 Function evaluations: 145 Tmp Lattice Constants: [2.81911183 4.94448292] Tmp Energy: -3.3322137365458313 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.872819684445858, 4.456730154946632] Optimization terminated successfully. Current function value: -3.332214 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.81911188 4.94448285] Tmp Energy: -3.332213736545836 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.872819684445858, 4.6912948999438235] Optimization terminated successfully. Current function value: -3.332214 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [2.81911192 4.94448255] Tmp Energy: -3.3322137365458264 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.872819684445858, 4.925859644941015] Optimization terminated successfully. Current function value: -3.332214 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [2.81911187 4.94448285] Tmp Energy: -3.3322137365458313 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.872819684445858, 5.160424389938206] Optimization terminated successfully. Current function value: -3.332214 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.81911185 4.94448264] Tmp Energy: -3.3322137365458215 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.872819684445858, 5.394989134935397] Optimization terminated successfully. Current function value: -3.332214 Iterations: 81 Function evaluations: 171 Tmp Lattice Constants: [2.81911189 4.94448268] Tmp Energy: -3.3322137365458326 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.872819684445858, 5.629553879932588] Optimization terminated successfully. Current function value: -3.332214 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.81911191 4.94448265] Tmp Energy: -3.332213736545835 -------- Lattice Constants: [2.81911188 4.94448285] Energy: -3.332213736545836 Lattice Constants: 2.8191118815520633 4.94448284656136 [ { "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" 2.8191118815520633 "source-unit" "angstrom" } "c" { "source-value" 4.94448284656136 "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" 3.332213736545836 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8191118815520633 "source-unit" "angstrom" } "c" { "source-value" 4.94448284656136 "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" } } ]