Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005 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: -4.432870 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.49351454] Tmp Energy: -4.432870384649043 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.432870 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.49351455] Tmp Energy: -4.432870384649042 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.432870 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.49351452] Tmp Energy: -4.432870384649048 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.432870 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.49351452] Tmp Energy: -4.432870384649049 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.432870 Iterations: 35 Function evaluations: 72 Tmp Lattice Constants: [2.49351453] Tmp Energy: -4.432870384649057 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4935145299881682, 3.257513741166312] Optimization terminated successfully. Current function value: -4.433936 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.48289549 4.11686884] Tmp Energy: -4.433936355017746 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4935145299881682, 3.4611083499892064] Optimization terminated successfully. Current function value: -4.433936 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.48289547 4.11686881] Tmp Energy: -4.433936355017743 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4935145299881682, 3.6647029588121014] Optimization terminated successfully. Current function value: -4.433936 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.48289547 4.11686883] Tmp Energy: -4.433936355017749 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4935145299881682, 3.8682975676349955] Optimization terminated successfully. Current function value: -4.433936 Iterations: 69 Function evaluations: 143 Tmp Lattice Constants: [2.4828955 4.11686879] Tmp Energy: -4.433936355017745 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4935145299881682, 4.07189217645789] Optimization terminated successfully. Current function value: -4.433936 Iterations: 70 Function evaluations: 145 Tmp Lattice Constants: [2.48289548 4.11686889] Tmp Energy: -4.433936355017747 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4935145299881682, 4.275486785280785] Optimization terminated successfully. Current function value: -4.433936 Iterations: 64 Function evaluations: 139 Tmp Lattice Constants: [2.48289548 4.11686877] Tmp Energy: -4.4339363550177415 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4935145299881682, 4.479081394103679] Optimization terminated successfully. Current function value: -4.433936 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.4828955 4.11686886] Tmp Energy: -4.433936355017755 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4935145299881682, 4.6826760029265735] Optimization terminated successfully. Current function value: -4.433936 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.48289549 4.11686882] Tmp Energy: -4.433936355017748 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4935145299881682, 4.886270611749468] Optimization terminated successfully. Current function value: -4.433936 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.48289549 4.1168689 ] Tmp Energy: -4.433936355017742 -------- Lattice Constants: [2.4828955 4.11686886] Energy: -4.433936355017755 Lattice Constants: 2.4828955011049416 4.116868857213646 [ { "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" 2.4828955011049416 "source-unit" "angstrom" } "c" { "source-value" 4.116868857213646 "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" 4.433936355017755 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4828955011049416 "source-unit" "angstrom" } "c" { "source-value" 4.116868857213646 "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" } } ]