Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_Hoyt_Garvin_PbCu__MO_119135752160_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: -3.481547 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.56571594] Tmp Energy: -3.48154737133 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.481547 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.56571592] Tmp Energy: -3.48154737133 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.481547 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.56571597] Tmp Energy: -3.48154737133 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.481547 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.56571592] Tmp Energy: -3.48154737133 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.481547 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.56571591] Tmp Energy: -3.48154737133 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.565715906396507, 3.3518372243274075] Optimization terminated successfully. Current function value: -3.488249 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.53462129 4.31193324] Tmp Energy: -3.48824885193 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.565715906396507, 3.5613270508478703] Optimization terminated successfully. Current function value: -3.488249 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [2.53462133 4.31193313] Tmp Energy: -3.48824885193 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.565715906396507, 3.770816877368333] Optimization terminated successfully. Current function value: -3.488249 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.5346213 4.3119332] Tmp Energy: -3.48824885193 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.565715906396507, 3.980306703888796] Optimization terminated successfully. Current function value: -3.488249 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.53462131 4.3119331 ] Tmp Energy: -3.48824885193 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.565715906396507, 4.189796530409259] Optimization terminated successfully. Current function value: -3.488249 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.53462131 4.31193306] Tmp Energy: -3.48824885193 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.565715906396507, 4.399286356929722] Optimization terminated successfully. Current function value: -3.488249 Iterations: 63 Function evaluations: 136 Tmp Lattice Constants: [2.53462132 4.31193311] Tmp Energy: -3.48824885193 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.565715906396507, 4.6087761834501855] Optimization terminated successfully. Current function value: -3.488249 Iterations: 77 Function evaluations: 155 Tmp Lattice Constants: [2.53462131 4.31193316] Tmp Energy: -3.48824885193 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.565715906396507, 4.818266009970648] Optimization terminated successfully. Current function value: -3.488249 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.53462132 4.31193315] Tmp Energy: -3.48824885193 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.565715906396507, 5.027755836491111] Optimization terminated successfully. Current function value: -3.488249 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.53462132 4.31193311] Tmp Energy: -3.48824885193 -------- Lattice Constants: [2.53462129 4.31193324] Energy: -3.48824885193 Lattice Constants: 2.53462129278 4.31193324407 [ { "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" 2.5346212927799012 "source-unit" "angstrom" } "c" { "source-value" 4.3119332440698726 "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" 3.4882488519347064 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5346212927799012 "source-unit" "angstrom" } "c" { "source-value" 4.3119332440698726 "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" } } ]