Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_Onat_Durukanoglu_CuNi__MO_592013496703_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: -3.478199 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.57493215] Tmp Energy: -3.47819899375 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.478199 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.5749321] Tmp Energy: -3.47819899375 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.478199 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.57493213] Tmp Energy: -3.47819899375 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.478199 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.57493215] Tmp Energy: -3.47819899375 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.478199 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.57493215] Tmp Energy: -3.47819899375 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5749321520328508, 3.3638772772091112] Optimization terminated successfully. Current function value: -3.485924 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [2.54077231 4.31454111] Tmp Energy: -3.48592364622 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5749321520328508, 3.5741196070346803] Optimization terminated successfully. Current function value: -3.485924 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.54077233 4.31454117] Tmp Energy: -3.48592364622 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5749321520328508, 3.78436193686025] Optimization terminated successfully. Current function value: -3.485924 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.54077229 4.31454118] Tmp Energy: -3.48592364622 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5749321520328508, 3.994604266685819] Optimization terminated successfully. Current function value: -3.485924 Iterations: 63 Function evaluations: 138 Tmp Lattice Constants: [2.5407723 4.31454117] Tmp Energy: -3.48592364622 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5749321520328508, 4.204846596511389] Optimization terminated successfully. Current function value: -3.485924 Iterations: 63 Function evaluations: 140 Tmp Lattice Constants: [2.54077229 4.31454121] Tmp Energy: -3.48592364622 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5749321520328508, 4.415088926336958] Optimization terminated successfully. Current function value: -3.485924 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.5407723 4.31454124] Tmp Energy: -3.48592364622 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5749321520328508, 4.625331256162528] Optimization terminated successfully. Current function value: -3.485924 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.54077231 4.31454118] Tmp Energy: -3.48592364622 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5749321520328508, 4.835573585988096] Optimization terminated successfully. Current function value: -3.485924 Iterations: 81 Function evaluations: 169 Tmp Lattice Constants: [2.54077229 4.31454118] Tmp Energy: -3.48592364622 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5749321520328508, 5.045815915813666] Optimization terminated successfully. Current function value: -3.485924 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.54077228 4.31454121] Tmp Energy: -3.48592364622 -------- Lattice Constants: [2.54077228 4.31454121] Energy: -3.48592364622 Lattice Constants: 2.54077228181 4.31454121287 [ { "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" 2.540772281807704 "source-unit" "angstrom" } "c" { "source-value" 4.31454121286901 "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" 3.485923646217942 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.540772281807704 "source-unit" "angstrom" } "c" { "source-value" 4.31454121286901 "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" } } ]