Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_Mishin_NiAl__MO_101214310689_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: -4.339268 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.49774157] Tmp Energy: -4.33926763202 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.339268 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.49774158] Tmp Energy: -4.33926763202 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.339268 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.49774158] Tmp Energy: -4.33926763202 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.339268 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.4977416] Tmp Energy: -4.33926763202 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.339268 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.49774159] Tmp Energy: -4.33926763202 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4977415747940546, 3.263035929376608] Optimization terminated successfully. Current function value: -4.346880 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.47208926 4.19378931] Tmp Energy: -4.34688013023 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4977415747940546, 3.4669756749626455] Optimization terminated successfully. Current function value: -4.346880 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.47208927 4.19378933] Tmp Energy: -4.34688013023 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4977415747940546, 3.670915420548684] Optimization terminated successfully. Current function value: -4.346880 Iterations: 72 Function evaluations: 159 Tmp Lattice Constants: [2.47208924 4.19378941] Tmp Energy: -4.34688013023 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4977415747940546, 3.8748551661347213] Optimization terminated successfully. Current function value: -4.346880 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.47208927 4.1937894 ] Tmp Energy: -4.34688013023 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4977415747940546, 4.07879491172076] Optimization terminated successfully. Current function value: -4.346880 Iterations: 62 Function evaluations: 136 Tmp Lattice Constants: [2.47208928 4.19378938] Tmp Energy: -4.34688013023 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4977415747940546, 4.282734657306798] Optimization terminated successfully. Current function value: -4.346880 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [2.47208926 4.19378933] Tmp Energy: -4.34688013023 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4977415747940546, 4.486674402892836] Optimization terminated successfully. Current function value: -4.346880 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.47208924 4.19378938] Tmp Energy: -4.34688013023 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4977415747940546, 4.690614148478873] Optimization terminated successfully. Current function value: -4.346880 Iterations: 63 Function evaluations: 144 Tmp Lattice Constants: [2.47208926 4.1937894 ] Tmp Energy: -4.34688013023 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4977415747940546, 4.894553894064911] Optimization terminated successfully. Current function value: -4.346880 Iterations: 78 Function evaluations: 167 Tmp Lattice Constants: [2.47208923 4.19378937] Tmp Energy: -4.34688013023 -------- Lattice Constants: [2.47208924 4.19378941] Energy: -4.34688013023 Lattice Constants: 2.47208923988 4.19378941426 [ { "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" [ "Ni" "Ni" ] } "a" { "source-value" 2.4720892398750847 "source-unit" "angstrom" } "c" { "source-value" 4.193789414255251 "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" 4.3468801302323525 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4720892398750847 "source-unit" "angstrom" } "c" { "source-value" 4.193789414255251 "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" } } ]