Element = Lattice = Model = Element: Pd Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pd__MO_993644691224_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: -3.905411 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.75765355] Tmp Energy: -3.9054112613339074 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.905411 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.75765354] Tmp Energy: -3.9054112613339194 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.905411 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.75765353] Tmp Energy: -3.905411261333911 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.905411 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.75765355] Tmp Energy: -3.905411261333909 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.905411 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.75765355] Tmp Energy: -3.905411261333909 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7576535396277917, 3.6025834983829337] Optimization terminated successfully. Current function value: -3.907533 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.73886837 4.56406456] Tmp Energy: -3.907533102411937 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7576535396277917, 3.8277449670318666] Optimization terminated successfully. Current function value: -3.907533 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.73886836 4.5640646 ] Tmp Energy: -3.9075331024119353 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7576535396277917, 4.0529064356808] Optimization terminated successfully. Current function value: -3.907533 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [2.73886838 4.56406457] Tmp Energy: -3.9075331024119384 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7576535396277917, 4.278067904329733] Optimization terminated successfully. Current function value: -3.907533 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.73886833 4.56406467] Tmp Energy: -3.907533102411933 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7576535396277917, 4.503229372978667] Optimization terminated successfully. Current function value: -3.907533 Iterations: 64 Function evaluations: 144 Tmp Lattice Constants: [2.73886832 4.56406474] Tmp Energy: -3.9075331024119326 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7576535396277917, 4.728390841627601] Optimization terminated successfully. Current function value: -3.907533 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [2.73886838 4.56406468] Tmp Energy: -3.907533102411936 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7576535396277917, 4.9535523102765335] Optimization terminated successfully. Current function value: -3.907533 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.73886836 4.56406454] Tmp Energy: -3.9075331024119384 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7576535396277917, 5.1787137789254665] Optimization terminated successfully. Current function value: -3.907533 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.73886837 4.56406454] Tmp Energy: -3.9075331024119224 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7576535396277917, 5.4038752475744] Optimization terminated successfully. Current function value: -3.907533 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.73886831 4.56406465] Tmp Energy: -3.9075331024119255 -------- Lattice Constants: [2.73886838 4.56406457] Energy: -3.9075331024119384 Lattice Constants: 2.7388683813437757 4.564064566689341 [ { "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" [ "Pd" "Pd" ] } "a" { "source-value" 2.7388683813437757 "source-unit" "angstrom" } "c" { "source-value" 4.564064566689341 "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" 3.9075331024119384 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pd" "Pd" ] } "a" { "source-value" 2.7388683813437757 "source-unit" "angstrom" } "c" { "source-value" 4.564064566689341 "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" } } ]