Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_Wu_Trinkle_CuAg__MO_270337113239_004 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: -3.276496 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.47984858] Tmp Energy: -3.2764961835 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.276496 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.47984858] Tmp Energy: -3.2764961835 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.276496 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.47984858] Tmp Energy: -3.2764961835 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.276496 Iterations: 35 Function evaluations: 72 Tmp Lattice Constants: [2.47984858] Tmp Energy: -3.2764961835 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.276496 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.47984857] Tmp Energy: -3.2764961835 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4798485785722746, 3.2396606169963897] Optimization terminated successfully. Current function value: -3.281247 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.44547852 4.16790832] Tmp Energy: -3.28124742763 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4798485785722746, 3.4421394055586636] Optimization terminated successfully. Current function value: -3.281247 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.44547853 4.16790824] Tmp Energy: -3.28124742763 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4798485785722746, 3.6446181941209383] Optimization terminated successfully. Current function value: -3.281247 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.44547851 4.16790843] Tmp Energy: -3.28124742763 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4798485785722746, 3.847096982683212] Optimization terminated successfully. Current function value: -3.281247 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.44547851 4.16790841] Tmp Energy: -3.28124742763 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4798485785722746, 4.049575771245487] Optimization terminated successfully. Current function value: -3.281247 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [2.4454785 4.1679084] Tmp Energy: -3.28124742763 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4798485785722746, 4.252054559807761] Optimization terminated successfully. Current function value: -3.281247 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.4454785 4.16790843] Tmp Energy: -3.28124742763 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4798485785722746, 4.4545333483700364] Optimization terminated successfully. Current function value: -3.281247 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.44547855 4.16790838] Tmp Energy: -3.28124742763 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4798485785722746, 4.65701213693231] Optimization terminated successfully. Current function value: -3.281247 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.44547854 4.1679084 ] Tmp Energy: -3.28124742763 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4798485785722746, 4.859490925494584] Optimization terminated successfully. Current function value: -3.281247 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.44547851 4.16790845] Tmp Energy: -3.28124742763 -------- Lattice Constants: [2.44547851 4.16790841] Energy: -3.28124742763 Lattice Constants: 2.44547850561 4.16790841263 [ { "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" [ "Cu" "Cu" ] } "a" { "source-value" 2.445478505610863 "source-unit" "angstrom" } "c" { "source-value" 4.167908412631342 "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" 3.28124742763487 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.445478505610863 "source-unit" "angstrom" } "c" { "source-value" 4.167908412631342 "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" } } ]