Element = Lattice = Model = Element: Pt Lattice: hcp Model: EAM_Dynamo_Zhou_Johnson_Pt__MO_102190350384_002 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: -5.684367 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.80150466] Tmp Energy: -5.68436676182 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.684367 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.80150466] Tmp Energy: -5.68436676182 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.684367 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.80150464] Tmp Energy: -5.68436676182 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.684367 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.80150464] Tmp Energy: -5.68436676182 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.684367 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.80150466] Tmp Energy: -5.68436676182 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8015046596527093, 3.6598703616952477] Optimization terminated successfully. Current function value: -5.706792 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.74283698 4.76678486] Tmp Energy: -5.70679231083 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8015046596527093, 3.8886122593012007] Optimization terminated successfully. Current function value: -5.706792 Iterations: 69 Function evaluations: 154 Tmp Lattice Constants: [2.74283696 4.76678488] Tmp Energy: -5.70679231083 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8015046596527093, 4.117354156907154] Optimization terminated successfully. Current function value: -5.706792 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.74283696 4.76678487] Tmp Energy: -5.70679231083 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8015046596527093, 4.346096054513106] Optimization terminated successfully. Current function value: -5.706792 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.74283696 4.7667849 ] Tmp Energy: -5.70679231083 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8015046596527093, 4.57483795211906] Optimization terminated successfully. Current function value: -5.706792 Iterations: 64 Function evaluations: 144 Tmp Lattice Constants: [2.74283699 4.76678492] Tmp Energy: -5.70679231083 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8015046596527093, 4.803579849725013] Optimization terminated successfully. Current function value: -5.706792 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.74283695 4.76678494] Tmp Energy: -5.70679231083 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8015046596527093, 5.032321747330966] Optimization terminated successfully. Current function value: -5.706792 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.74283698 4.76678482] Tmp Energy: -5.70679231083 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8015046596527093, 5.261063644936918] Optimization terminated successfully. Current function value: -5.706792 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.74283694 4.76678474] Tmp Energy: -5.70679231083 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8015046596527093, 5.489805542542872] Optimization terminated successfully. Current function value: -5.706792 Iterations: 75 Function evaluations: 165 Tmp Lattice Constants: [2.74283703 4.76678471] Tmp Energy: -5.70679231083 -------- Lattice Constants: [2.74283696 4.76678488] Energy: -5.70679231083 Lattice Constants: 2.74283696273 4.76678487594 [ { "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" 2.7428369627269884 "source-unit" "angstrom" } "c" { "source-value" 4.766784875936468 "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" 5.706792310826637 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pt" "Pt" ] } "a" { "source-value" 2.7428369627269884 "source-unit" "angstrom" } "c" { "source-value" 4.766784875936468 "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" } } ]