Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Cu__MO_759493141826_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: -3.534097 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.56896709] Tmp Energy: -3.5340967563182306 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.534097 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.56896715] Tmp Energy: -3.5340967563182404 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.534097 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.56896714] Tmp Energy: -3.534096756318248 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.534097 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.56896716] Tmp Energy: -3.5340967563182466 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.534097 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.56896715] Tmp Energy: -3.534096756318234 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.568967143073678, 3.356084622136523] Optimization terminated successfully. Current function value: -3.537292 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.54525998 4.26879914] Tmp Energy: -3.5372915742032083 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.568967143073678, 3.565839911020055] Optimization terminated successfully. Current function value: -3.537292 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.54526 4.2687991] Tmp Energy: -3.5372915742032034 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.568967143073678, 3.775595199903588] Optimization terminated successfully. Current function value: -3.537292 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.54525994 4.26879912] Tmp Energy: -3.5372915742031994 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.568967143073678, 3.98535048878712] Optimization terminated successfully. Current function value: -3.537292 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.54525997 4.26879914] Tmp Energy: -3.5372915742032016 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.568967143073678, 4.195105777670653] Optimization terminated successfully. Current function value: -3.537292 Iterations: 65 Function evaluations: 143 Tmp Lattice Constants: [2.54525998 4.26879909] Tmp Energy: -3.5372915742032065 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.568967143073678, 4.404861066554186] Optimization terminated successfully. Current function value: -3.537292 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.54525995 4.26879912] Tmp Energy: -3.537291574203194 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.568967143073678, 4.614616355437719] Optimization terminated successfully. Current function value: -3.537292 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.54525994 4.26879921] Tmp Energy: -3.537291574203204 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.568967143073678, 4.824371644321251] Optimization terminated successfully. Current function value: -3.537292 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [2.54525994 4.26879915] Tmp Energy: -3.5372915742032043 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.568967143073678, 5.034126933204783] Optimization terminated successfully. Current function value: -3.537292 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.54525994 4.2687992 ] Tmp Energy: -3.537291574203198 -------- Lattice Constants: [2.54525998 4.26879914] Energy: -3.5372915742032083 Lattice Constants: 2.545259978010722 4.268799137701409 [ { "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" 2.545259978010722 "source-unit" "angstrom" } "c" { "source-value" 4.268799137701409 "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" 3.5372915742032083 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.545259978010722 "source-unit" "angstrom" } "c" { "source-value" 4.268799137701409 "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" } } ]