Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_Dynamo_Zhakhovsky_2009_Au__MO_173248269481_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: -3.810401 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.87445881] Tmp Energy: -3.810401387925067 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.810401 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.87445881] Tmp Energy: -3.810401387925067 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.810401 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.87445882] Tmp Energy: -3.810401387925073 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.810401 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.87445882] Tmp Energy: -3.8104013879250695 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.810401 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.87445881] Tmp Energy: -3.810401387925067 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8744588213739917, 3.7551772794710487] Optimization terminated successfully. Current function value: -3.810402 Iterations: 80 Function evaluations: 162 Tmp Lattice Constants: [2.87476985 4.69295832] Tmp Energy: -3.810401866881656 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8744588213739917, 3.9898758594379893] Optimization terminated successfully. Current function value: -3.810402 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.87476981 4.69295851] Tmp Energy: -3.8104018668816515 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8744588213739917, 4.22457443940493] Optimization terminated successfully. Current function value: -3.810402 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.87476981 4.69295854] Tmp Energy: -3.810401866881652 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8744588213739917, 4.45927301937187] Optimization terminated successfully. Current function value: -3.810402 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.87476983 4.6929584 ] Tmp Energy: -3.810401866881654 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8744588213739917, 4.693971599338811] Optimization terminated successfully. Current function value: -3.810402 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.87476978 4.69295858] Tmp Energy: -3.810401866881648 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8744588213739917, 4.928670179305752] Optimization terminated successfully. Current function value: -3.810402 Iterations: 64 Function evaluations: 143 Tmp Lattice Constants: [2.87476984 4.69295858] Tmp Energy: -3.8104018668816324 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8744588213739917, 5.163368759272692] Optimization terminated successfully. Current function value: -3.810402 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.87476987 4.6929584 ] Tmp Energy: -3.810401866881645 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8744588213739917, 5.398067339239632] Optimization terminated successfully. Current function value: -3.810402 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.87476979 4.69295854] Tmp Energy: -3.8104018668816497 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8744588213739917, 5.632765919206573] Optimization terminated successfully. Current function value: -3.810402 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [2.87476983 4.69295849] Tmp Energy: -3.81040186688166 -------- Lattice Constants: [2.87476983 4.69295849] Energy: -3.81040186688166 Lattice Constants: 2.8747698328530378 4.692958490356501 [ { "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" 2.8747698328530378 "source-unit" "angstrom" } "c" { "source-value" 4.692958490356501 "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" 3.81040186688166 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Au" "Au" ] } "a" { "source-value" 2.8747698328530378 "source-unit" "angstrom" } "c" { "source-value" 4.692958490356501 "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" } } ]