Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_Dynamo_Zhou_Johnson_Au__MO_468407568810_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: -3.881186 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [2.90341411] Tmp Energy: -3.88118552201 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.881186 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.90341411] Tmp Energy: -3.88118552201 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.881186 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.90341412] Tmp Energy: -3.88118552201 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.881186 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.9034141] Tmp Energy: -3.88118552201 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.881186 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.90341412] Tmp Energy: -3.88118552201 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.903414106764831, 3.793004305905299] Optimization terminated successfully. Current function value: -3.890248 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.85679951 4.88827332] Tmp Energy: -3.89024751468 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.903414106764831, 4.03006707502438] Optimization terminated successfully. Current function value: -3.890248 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.8567995 4.88827339] Tmp Energy: -3.89024751468 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.903414106764831, 4.2671298441434615] Optimization terminated successfully. Current function value: -3.890248 Iterations: 80 Function evaluations: 160 Tmp Lattice Constants: [2.85679945 4.88827355] Tmp Energy: -3.89024751468 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.903414106764831, 4.504192613262543] Optimization terminated successfully. Current function value: -3.890248 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [2.85679947 4.88827354] Tmp Energy: -3.89024751468 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.903414106764831, 4.741255382381624] Optimization terminated successfully. Current function value: -3.890248 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.85679949 4.88827345] Tmp Energy: -3.89024751468 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.903414106764831, 4.978318151500705] Optimization terminated successfully. Current function value: -3.890248 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.85679941 4.88827353] Tmp Energy: -3.89024751468 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.903414106764831, 5.215380920619786] Optimization terminated successfully. Current function value: -3.890248 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [2.85679943 4.88827356] Tmp Energy: -3.89024751468 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.903414106764831, 5.4524436897388675] Optimization terminated successfully. Current function value: -3.890248 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.85679944 4.88827347] Tmp Energy: -3.89024751468 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.903414106764831, 5.689506458857949] Optimization terminated successfully. Current function value: -3.890248 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.85679948 4.88827344] Tmp Energy: -3.89024751468 -------- Lattice Constants: [2.85679948 4.88827344] Energy: -3.89024751468 Lattice Constants: 2.8567994776 4.8882734439 [ { "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" 2.8567994776038685 "source-unit" "angstrom" } "c" { "source-value" 4.888273443898059 "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" 3.890247514676107 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Au" "Au" ] } "a" { "source-value" 2.8567994776038685 "source-unit" "angstrom" } "c" { "source-value" 4.888273443898059 "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" } } ]