Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_Dynamo_Ackland_1987_Au__MO_754413982908_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: -3.779763 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.89184313] Tmp Energy: -3.779762963987798 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.779763 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.89184313] Tmp Energy: -3.7797629639877983 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.779763 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.89184315] Tmp Energy: -3.7797629639877948 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.779763 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.89184312] Tmp Energy: -3.7797629639877974 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.779763 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.89184314] Tmp Energy: -3.779762963987797 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.891843133978546, 3.777888050356485] Optimization terminated successfully. Current function value: -3.783518 Iterations: 79 Function evaluations: 166 Tmp Lattice Constants: [2.86546046 4.7961434 ] Tmp Energy: -3.7835180033220084 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.891843133978546, 4.014006053503765] Optimization terminated successfully. Current function value: -3.783518 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.8654605 4.79614332] Tmp Energy: -3.7835180033220044 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.891843133978546, 4.250124056651046] Optimization terminated successfully. Current function value: -3.783518 Iterations: 75 Function evaluations: 152 Tmp Lattice Constants: [2.86546045 4.79614348] Tmp Energy: -3.783518003322002 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.891843133978546, 4.486242059798325] Optimization terminated successfully. Current function value: -3.783518 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.86546051 4.79614319] Tmp Energy: -3.7835180033219977 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.891843133978546, 4.722360062945606] Optimization terminated successfully. Current function value: -3.783518 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.8654605 4.7961433] Tmp Energy: -3.7835180033220026 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.891843133978546, 4.958478066092887] Optimization terminated successfully. Current function value: -3.783518 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.86546049 4.79614335] Tmp Energy: -3.783518003322009 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.891843133978546, 5.194596069240167] Optimization terminated successfully. Current function value: -3.783518 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.86546046 4.79614339] Tmp Energy: -3.783518003322017 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.891843133978546, 5.430714072387446] Optimization terminated successfully. Current function value: -3.783518 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.86546051 4.79614325] Tmp Energy: -3.783518003322004 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.891843133978546, 5.666832075534727] Optimization terminated successfully. Current function value: -3.783518 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.86546047 4.79614343] Tmp Energy: -3.7835180033220044 -------- Lattice Constants: [2.86546046 4.79614339] Energy: -3.783518003322017 Lattice Constants: 2.8654604578312513 4.796143394164567 [ { "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" 2.8654604578312513 "source-unit" "angstrom" } "c" { "source-value" 4.796143394164567 "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" 3.783518003322017 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Au" "Au" ] } "a" { "source-value" 2.8654604578312513 "source-unit" "angstrom" } "c" { "source-value" 4.796143394164567 "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" } } ]