Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_Bonny_Pasianot_FeCuNi__MO_469343973171_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: -3.471564 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.56955215] Tmp Energy: -3.47156443937 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.471564 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.56955213] Tmp Energy: -3.47156443937 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.471564 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.56955217] Tmp Energy: -3.47156443937 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.471564 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.56955213] Tmp Energy: -3.47156443937 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.471564 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.56955218] Tmp Energy: -3.47156443937 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5695521499961633, 3.356848871979768] Optimization terminated successfully. Current function value: -3.480065 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.53247981 4.3258393 ] Tmp Energy: -3.48006497384 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5695521499961633, 3.566651926478503] Optimization terminated successfully. Current function value: -3.480065 Iterations: 78 Function evaluations: 166 Tmp Lattice Constants: [2.53247981 4.32583939] Tmp Energy: -3.48006497384 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5695521499961633, 3.7764549809772388] Optimization terminated successfully. Current function value: -3.480065 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.53247982 4.32583934] Tmp Energy: -3.48006497384 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5695521499961633, 3.986258035475974] Optimization terminated successfully. Current function value: -3.480065 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.53247978 4.32583935] Tmp Energy: -3.48006497384 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5695521499961633, 4.19606108997471] Optimization terminated successfully. Current function value: -3.480065 Iterations: 69 Function evaluations: 142 Tmp Lattice Constants: [2.5324798 4.32583935] Tmp Energy: -3.48006497384 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5695521499961633, 4.405864144473445] Optimization terminated successfully. Current function value: -3.480065 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.53247978 4.3258394 ] Tmp Energy: -3.48006497384 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5695521499961633, 4.615667198972181] Optimization terminated successfully. Current function value: -3.480065 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.5324798 4.32583932] Tmp Energy: -3.48006497384 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5695521499961633, 4.8254702534709155] Optimization terminated successfully. Current function value: -3.480065 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.53247982 4.32583936] Tmp Energy: -3.48006497384 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5695521499961633, 5.035273307969652] Optimization terminated successfully. Current function value: -3.480065 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.53247983 4.32583936] Tmp Energy: -3.48006497384 -------- Lattice Constants: [2.53247982 4.32583936] Energy: -3.48006497384 Lattice Constants: 2.53247981578 4.32583935593 [ { "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" 2.5324798157787325 "source-unit" "angstrom" } "c" { "source-value" 4.325839355928345 "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" 3.4800649738439677 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5324798157787325 "source-unit" "angstrom" } "c" { "source-value" 4.325839355928345 "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" } } ]