Element = Lattice = Model = Element: Ni Lattice: hcp Model: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_000 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: -4.454870 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.46560967] Tmp Energy: -4.454869919519201 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.454870 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.46560964] Tmp Energy: -4.45486991951921 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.454870 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.46560964] Tmp Energy: -4.454869919519211 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.454870 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.46560963] Tmp Energy: -4.4548699195192 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.454870 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.46560964] Tmp Energy: -4.454869919519218 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4656096398830405, 3.221058945387111] Optimization terminated successfully. Current function value: -4.454872 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.46603067 4.02496423] Tmp Energy: -4.454871595896664 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4656096398830405, 3.422375129473805] Optimization terminated successfully. Current function value: -4.454872 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.46603074 4.02496414] Tmp Energy: -4.454871595896671 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4656096398830405, 3.6236913135605] Optimization terminated successfully. Current function value: -4.454872 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.4660307 4.02496423] Tmp Energy: -4.454871595896669 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4656096398830405, 3.825007497647194] Optimization terminated successfully. Current function value: -4.454872 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.4660307 4.02496423] Tmp Energy: -4.454871595896665 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4656096398830405, 4.0263236817338885] Optimization terminated successfully. Current function value: -4.454872 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [2.46603069 4.02496433] Tmp Energy: -4.454871595896661 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4656096398830405, 4.227639865820583] Optimization terminated successfully. Current function value: -4.454872 Iterations: 65 Function evaluations: 145 Tmp Lattice Constants: [2.46603076 4.02496415] Tmp Energy: -4.454871595896667 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4656096398830405, 4.428956049907278] Optimization terminated successfully. Current function value: -4.454872 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.46603072 4.02496424] Tmp Energy: -4.45487159589667 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4656096398830405, 4.6302722339939715] Optimization terminated successfully. Current function value: -4.454872 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.46603075 4.02496419] Tmp Energy: -4.45487159589667 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4656096398830405, 4.831588418080666] Optimization terminated successfully. Current function value: -4.454872 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.46603071 4.0249642 ] Tmp Energy: -4.454871595896674 -------- Lattice Constants: [2.46603071 4.0249642 ] Energy: -4.454871595896674 Lattice Constants: 2.4660307120006744 4.024964195872914 [ { "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" 2.4660307120006744 "source-unit" "angstrom" } "c" { "source-value" 4.024964195872914 "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" 4.454871595896674 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4660307120006744 "source-unit" "angstrom" } "c" { "source-value" 4.024964195872914 "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" } } ]