Element = Lattice = Model = Element: Zr Lattice: hcp Model: EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_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: -6.468881 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.2110736] Tmp Energy: -6.468881171418428 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.468881 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.21107362] Tmp Energy: -6.468881171418419 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.468881 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.21107359] Tmp Energy: -6.468881171418419 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.468881 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.21107361] Tmp Energy: -6.46888117141842 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.468881 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.21107362] Tmp Energy: -6.468881171418439 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.21107361742761, 4.19492900757899] Optimization terminated successfully. Current function value: -6.469266 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [3.22029934 5.21520606] Tmp Energy: -6.469265893625507 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.21107361742761, 4.457112070552676] Optimization terminated successfully. Current function value: -6.469266 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.22029938 5.2152059 ] Tmp Energy: -6.469265893625515 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.21107361742761, 4.719295133526363] Optimization terminated successfully. Current function value: -6.469266 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [3.22029942 5.21520602] Tmp Energy: -6.469265893625515 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.21107361742761, 4.98147819650005] Optimization terminated successfully. Current function value: -6.469266 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.2202994 5.21520605] Tmp Energy: -6.4692658936255105 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.21107361742761, 5.243661259473737] Optimization terminated successfully. Current function value: -6.469266 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.22029935 5.215206 ] Tmp Energy: -6.469265893625511 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.21107361742761, 5.505844322447424] Optimization terminated successfully. Current function value: -6.469266 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [3.22029938 5.21520599] Tmp Energy: -6.469265893625525 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.21107361742761, 5.768027385421111] Optimization terminated successfully. Current function value: -6.469266 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.22029941 5.21520603] Tmp Energy: -6.469265893625506 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.21107361742761, 6.030210448394797] Optimization terminated successfully. Current function value: -6.469266 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.22029935 5.21520622] Tmp Energy: -6.469265893625492 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.21107361742761, 6.292393511368484] Optimization terminated successfully. Current function value: -6.469266 Iterations: 78 Function evaluations: 166 Tmp Lattice Constants: [3.22029946 5.21520588] Tmp Energy: -6.469265893625508 -------- Lattice Constants: [3.22029938 5.21520599] Energy: -6.469265893625525 Lattice Constants: 3.220299383481421 5.215205994746309 [ { "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" [ "Zr" "Zr" ] } "a" { "source-value" 3.220299383481421 "source-unit" "angstrom" } "c" { "source-value" 5.215205994746309 "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" 6.469265893625525 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zr" "Zr" ] } "a" { "source-value" 3.220299383481421 "source-unit" "angstrom" } "c" { "source-value" 5.215205994746309 "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" } } ]