Element = Lattice = Model = Element: Cu Lattice: hcp Model: EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_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: -3.521124 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.53695775] Tmp Energy: -3.5211244962473724 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.521124 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.53695779] Tmp Energy: -3.5211244962473707 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.521124 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.53695779] Tmp Energy: -3.5211244962473693 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.521124 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.53695776] Tmp Energy: -3.521124496247375 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.521124 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.53695779] Tmp Energy: -3.521124496247378 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5369577947072672, 3.314267784538284] Optimization terminated successfully. Current function value: -3.521125 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.53726026 4.14184044] Tmp Energy: -3.521125001570566 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5369577947072672, 3.5214095210719267] Optimization terminated successfully. Current function value: -3.521125 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.53726024 4.14184038] Tmp Energy: -3.521125001570566 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5369577947072672, 3.7285512576055697] Optimization terminated successfully. Current function value: -3.521125 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.5372603 4.14184032] Tmp Energy: -3.5211250015705726 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5369577947072672, 3.9356929941392123] Optimization terminated successfully. Current function value: -3.521125 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.53726028 4.14184041] Tmp Energy: -3.5211250015705655 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5369577947072672, 4.142834730672855] Optimization terminated successfully. Current function value: -3.521125 Iterations: 70 Function evaluations: 144 Tmp Lattice Constants: [2.5372603 4.14184037] Tmp Energy: -3.5211250015705695 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5369577947072672, 4.349976467206498] Optimization terminated successfully. Current function value: -3.521125 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.53726029 4.14184028] Tmp Energy: -3.521125001570565 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5369577947072672, 4.557118203740141] Optimization terminated successfully. Current function value: -3.521125 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.53726024 4.14184038] Tmp Energy: -3.521125001570572 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5369577947072672, 4.764259940273783] Optimization terminated successfully. Current function value: -3.521125 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.53726026 4.14184048] Tmp Energy: -3.521125001570563 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5369577947072672, 4.971401676807426] Optimization terminated successfully. Current function value: -3.521125 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.53726029 4.14184033] Tmp Energy: -3.521125001570571 -------- Lattice Constants: [2.5372603 4.14184032] Energy: -3.5211250015705726 Lattice Constants: 2.5372602961728368 4.141840317551473 [ { "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" 2.5372602961728368 "source-unit" "angstrom" } "c" { "source-value" 4.141840317551473 "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" 3.5211250015705726 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5372602961728368 "source-unit" "angstrom" } "c" { "source-value" 4.141840317551473 "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" } } ]