Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_MendelevKing_2008_Cu__MO_748636486270_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: -3.414826 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.57210606] Tmp Energy: -3.414825628022746 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.414826 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.57210607] Tmp Energy: -3.414825628022749 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.414826 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.57210607] Tmp Energy: -3.4148256280227383 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.414826 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.57210606] Tmp Energy: -3.414825628022743 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.414826 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.57210602] Tmp Energy: -3.414825628022729 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5721060683135875, 3.3601852968984005] Optimization terminated successfully. Current function value: -3.414903 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.56836471 4.21101618] Tmp Energy: -3.4149034144232706 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5721060683135875, 3.5701968779545505] Optimization terminated successfully. Current function value: -3.414903 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.56836472 4.21101615] Tmp Energy: -3.414903414423277 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5721060683135875, 3.7802084590107006] Optimization terminated successfully. Current function value: -3.414903 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.56836473 4.21101618] Tmp Energy: -3.414903414423272 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5721060683135875, 3.9902200400668506] Optimization terminated successfully. Current function value: -3.414903 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.56836471 4.21101619] Tmp Energy: -3.4149034144232693 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5721060683135875, 4.200231621123001] Optimization terminated successfully. Current function value: -3.414903 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.56836473 4.21101627] Tmp Energy: -3.4149034144232737 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5721060683135875, 4.410243202179151] Optimization terminated successfully. Current function value: -3.414903 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.56836474 4.21101614] Tmp Energy: -3.414903414423278 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5721060683135875, 4.620254783235301] Optimization terminated successfully. Current function value: -3.414903 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.56836473 4.2110161 ] Tmp Energy: -3.4149034144232857 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5721060683135875, 4.83026636429145] Optimization terminated successfully. Current function value: -3.414903 Iterations: 80 Function evaluations: 170 Tmp Lattice Constants: [2.5683647 4.21101609] Tmp Energy: -3.4149034144232737 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5721060683135875, 5.040277945347601] Optimization terminated successfully. Current function value: -3.414903 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [2.56836469 4.21101619] Tmp Energy: -3.4149034144232835 -------- Lattice Constants: [2.56836473 4.2110161 ] Energy: -3.4149034144232857 Lattice Constants: 2.5683647252394066 4.211016098270687 [ { "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" 2.5683647252394066 "source-unit" "angstrom" } "c" { "source-value" 4.211016098270687 "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" 3.4149034144232857 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5683647252394066 "source-unit" "angstrom" } "c" { "source-value" 4.211016098270687 "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" } } ]