Element = Lattice = Model = Element: Au Lattice: hcp Model: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Au__MO_017524376569_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: -3.799007 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.86825757] Tmp Energy: -3.7990072897929457 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.799007 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.86825759] Tmp Energy: -3.799007289792941 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.799007 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.86825758] Tmp Energy: -3.7990072897929466 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.799007 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.86825757] Tmp Energy: -3.7990072897929488 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.799007 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.86825753] Tmp Energy: -3.7990072897929354 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8682575742248444, 3.747076004119422] Optimization terminated successfully. Current function value: -3.799008 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.86791942 4.68496545] Tmp Energy: -3.799007691993416 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8682575742248444, 3.9812682543768854] Optimization terminated successfully. Current function value: -3.799008 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.8679195 4.68496511] Tmp Energy: -3.799007691993411 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8682575742248444, 4.21546050463435] Optimization terminated successfully. Current function value: -3.799008 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.86791945 4.68496525] Tmp Energy: -3.7990076919934195 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8682575742248444, 4.4496527548918134] Optimization terminated successfully. Current function value: -3.799008 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.86791941 4.68496533] Tmp Energy: -3.7990076919934097 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8682575742248444, 4.683845005149277] Optimization terminated successfully. Current function value: -3.799008 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.86791945 4.68496526] Tmp Energy: -3.7990076919934155 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8682575742248444, 4.918037255406741] Optimization terminated successfully. Current function value: -3.799008 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.86791945 4.68496531] Tmp Energy: -3.7990076919934177 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8682575742248444, 5.152229505664206] Optimization terminated successfully. Current function value: -3.799008 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.86791941 4.68496527] Tmp Energy: -3.7990076919934133 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8682575742248444, 5.386421755921669] Optimization terminated successfully. Current function value: -3.799008 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.86791942 4.6849653 ] Tmp Energy: -3.799007691993417 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8682575742248444, 5.6206140061791325] Optimization terminated successfully. Current function value: -3.799008 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.86791943 4.68496536] Tmp Energy: -3.799007691993414 -------- Lattice Constants: [2.86791945 4.68496525] Energy: -3.7990076919934195 Lattice Constants: 2.8679194515416517 4.6849652536259 [ { "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" 2.8679194515416517 "source-unit" "angstrom" } "c" { "source-value" 4.6849652536259 "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" 3.7990076919934195 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Au" "Au" ] } "a" { "source-value" 2.8679194515416517 "source-unit" "angstrom" } "c" { "source-value" 4.6849652536259 "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" } } ]