Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Au__MO_559016907324_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: -3.928932 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [2.88439381] Tmp Energy: -3.9289324579212264 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.928932 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.88439381] Tmp Energy: -3.9289324579212086 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.928932 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.88439384] Tmp Energy: -3.9289324579212277 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.928932 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.88439385] Tmp Energy: -3.9289324579212224 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.928932 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.88439384] Tmp Energy: -3.928932457921215 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.884393841959536, 3.768156336014319] Optimization terminated successfully. Current function value: -3.928946 Iterations: 72 Function evaluations: 160 Tmp Lattice Constants: [2.8863882 4.70369485] Tmp Energy: -3.9289458965794672 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.884393841959536, 4.0036661070152135] Optimization terminated successfully. Current function value: -3.928946 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.88638818 4.70369474] Tmp Energy: -3.9289458965794726 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.884393841959536, 4.239175878016109] Optimization terminated successfully. Current function value: -3.928946 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.88638819 4.70369477] Tmp Energy: -3.9289458965794646 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.884393841959536, 4.474685649017003] Optimization terminated successfully. Current function value: -3.928946 Iterations: 63 Function evaluations: 137 Tmp Lattice Constants: [2.88638821 4.70369475] Tmp Energy: -3.9289458965794837 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.884393841959536, 4.710195420017898] Optimization terminated successfully. Current function value: -3.928946 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [2.88638816 4.7036948 ] Tmp Energy: -3.928945896579493 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.884393841959536, 4.945705191018794] Optimization terminated successfully. Current function value: -3.928946 Iterations: 64 Function evaluations: 140 Tmp Lattice Constants: [2.88638819 4.70369483] Tmp Energy: -3.9289458965794792 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.884393841959536, 5.181214962019689] Optimization terminated successfully. Current function value: -3.928946 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.8863882 4.70369467] Tmp Energy: -3.9289458965794783 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.884393841959536, 5.416724733020582] Optimization terminated successfully. Current function value: -3.928946 Iterations: 69 Function evaluations: 154 Tmp Lattice Constants: [2.88638815 4.70369466] Tmp Energy: -3.9289458965794655 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.884393841959536, 5.652234504021478] Optimization terminated successfully. Current function value: -3.928946 Iterations: 76 Function evaluations: 162 Tmp Lattice Constants: [2.8863882 4.70369472] Tmp Energy: -3.928945896579473 -------- Lattice Constants: [2.88638816 4.7036948 ] Energy: -3.928945896579493 Lattice Constants: 2.8863881640258064 4.703694802740933 [ { "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" [ "Au" "Au" ] } "a" { "source-value" 2.8863881640258064 "source-unit" "angstrom" } "c" { "source-value" 4.703694802740933 "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" 3.928945896579493 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Au" "Au" ] } "a" { "source-value" 2.8863881640258064 "source-unit" "angstrom" } "c" { "source-value" 4.703694802740933 "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" } } ]