Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_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: -3.735398 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [2.95547838] Tmp Energy: -3.7353979809025675 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.735398 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.95547839] Tmp Energy: -3.73539798090258 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.735398 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.95547849] Tmp Energy: -3.7353979809025706 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.735398 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.95547846] Tmp Energy: -3.7353979809025852 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.735398 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.95547855] Tmp Energy: -3.7353979809025453 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.955478462576866, 3.8610208955192697] Optimization terminated successfully. Current function value: -3.739361 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [3.02988132 4.65579585] Tmp Energy: -3.739360973321042 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.955478462576866, 4.102334701489224] Optimization terminated successfully. Current function value: -3.739361 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [3.02988124 4.65579594] Tmp Energy: -3.7393609733210464 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.955478462576866, 4.343648507459179] Optimization terminated successfully. Current function value: -3.739361 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [3.02988122 4.65579582] Tmp Energy: -3.73936097332104 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.955478462576866, 4.584962313429132] Optimization terminated successfully. Current function value: -3.739361 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [3.02988128 4.65579591] Tmp Energy: -3.739360973321046 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.955478462576866, 4.826276119399087] Optimization terminated successfully. Current function value: -3.739361 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [3.02988112 4.65579627] Tmp Energy: -3.7393609733210296 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.955478462576866, 5.067589925369042] Optimization terminated successfully. Current function value: -3.739361 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [3.02988131 4.65579568] Tmp Energy: -3.739360973321028 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.955478462576866, 5.308903731338996] Optimization terminated successfully. Current function value: -3.739361 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [3.02988114 4.65579619] Tmp Energy: -3.739360973321042 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.955478462576866, 5.550217537308949] Optimization terminated successfully. Current function value: -3.739361 Iterations: 78 Function evaluations: 167 Tmp Lattice Constants: [3.02988117 4.6557959 ] Tmp Energy: -3.739360973321046 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.955478462576866, 5.791531343278904] Optimization terminated successfully. Current function value: -3.739361 Iterations: 82 Function evaluations: 172 Tmp Lattice Constants: [3.02988127 4.65579599] Tmp Energy: -3.7393609733210385 -------- Lattice Constants: [3.02988124 4.65579594] Energy: -3.7393609733210464 Lattice Constants: 3.0298812402692086 4.655795941836301 [ { "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" 3.0298812402692086 "source-unit" "angstrom" } "c" { "source-value" 4.655795941836301 "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" 3.7393609733210464 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 3.0298812402692086 "source-unit" "angstrom" } "c" { "source-value" 4.655795941836301 "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" } } ]