Element = Lattice = Model = Element: Pt Lattice: hcp Model: EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pt__MO_757342646688_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: -5.766930 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.77279008] Tmp Energy: -5.766929971442141 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.766930 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.7727901] Tmp Energy: -5.7669299714421385 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.766930 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.77279009] Tmp Energy: -5.7669299714421385 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.766930 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.77279011] Tmp Energy: -5.7669299714421465 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.766930 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.77279008] Tmp Energy: -5.766929971442144 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7727901055593973, 3.6223578253111626] Optimization terminated successfully. Current function value: -5.767002 Iterations: 69 Function evaluations: 154 Tmp Lattice Constants: [2.76902775 4.54022651] Tmp Energy: -5.767001908347186 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7727901055593973, 3.8487551893931102] Optimization terminated successfully. Current function value: -5.767002 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.76902777 4.54022646] Tmp Energy: -5.767001908347188 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7727901055593973, 4.075152553475058] Optimization terminated successfully. Current function value: -5.767002 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.76902776 4.54022645] Tmp Energy: -5.76700190834719 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7727901055593973, 4.301549917557005] Optimization terminated successfully. Current function value: -5.767002 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [2.76902776 4.54022653] Tmp Energy: -5.7670019083471935 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7727901055593973, 4.527947281638953] Optimization terminated successfully. Current function value: -5.767002 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.76902779 4.54022649] Tmp Energy: -5.767001908347201 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7727901055593973, 4.754344645720901] Optimization terminated successfully. Current function value: -5.767002 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.76902773 4.54022657] Tmp Energy: -5.767001908347197 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7727901055593973, 4.9807420098028485] Optimization terminated successfully. Current function value: -5.767002 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.76902779 4.54022638] Tmp Energy: -5.76700190834719 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7727901055593973, 5.207139373884796] Optimization terminated successfully. Current function value: -5.767002 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.76902779 4.54022645] Tmp Energy: -5.767001908347191 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7727901055593973, 5.433536737966744] Optimization terminated successfully. Current function value: -5.767002 Iterations: 75 Function evaluations: 162 Tmp Lattice Constants: [2.76902779 4.54022642] Tmp Energy: -5.767001908347196 -------- Lattice Constants: [2.76902779 4.54022649] Energy: -5.767001908347201 Lattice Constants: 2.7690277852451137 4.540226491863891 [ { "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" [ "Pt" "Pt" ] } "a" { "source-value" 2.7690277852451137 "source-unit" "angstrom" } "c" { "source-value" 4.540226491863891 "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" 5.767001908347201 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pt" "Pt" ] } "a" { "source-value" 2.7690277852451137 "source-unit" "angstrom" } "c" { "source-value" 4.540226491863891 "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" } } ]