Element = Lattice = Model = Element: Co Lattice: hcp Model: EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_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: -4.389996 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.50701909] Tmp Energy: -4.389995842634543 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.389996 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.50701911] Tmp Energy: -4.38999584263454 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.389996 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.50701908] Tmp Energy: -4.389995842634546 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.389996 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.50701912] Tmp Energy: -4.389995842634542 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.389996 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [2.50701908] Tmp Energy: -4.38999584263455 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.507019081129691, 3.2751560129007395] Optimization terminated successfully. Current function value: -4.391049 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.51867608 4.05573884] Tmp Energy: -4.391049342001422 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.507019081129691, 3.4798532637070356] Optimization terminated successfully. Current function value: -4.391049 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.51867607 4.05573884] Tmp Energy: -4.391049342001416 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.507019081129691, 3.684550514513332] Optimization terminated successfully. Current function value: -4.391049 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.51867606 4.05573889] Tmp Energy: -4.391049342001421 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.507019081129691, 3.889247765319628] Optimization terminated successfully. Current function value: -4.391049 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.51867608 4.0557389 ] Tmp Energy: -4.391049342001421 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.507019081129691, 4.093945016125924] Optimization terminated successfully. Current function value: -4.391049 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.51867606 4.05573897] Tmp Energy: -4.391049342001418 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.507019081129691, 4.29864226693222] Optimization terminated successfully. Current function value: -4.391049 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.51867606 4.05573885] Tmp Energy: -4.391049342001419 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.507019081129691, 4.503339517738517] Optimization terminated successfully. Current function value: -4.391049 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.51867609 4.05573886] Tmp Energy: -4.391049342001416 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.507019081129691, 4.708036768544813] Optimization terminated successfully. Current function value: -4.391049 Iterations: 74 Function evaluations: 164 Tmp Lattice Constants: [2.51867607 4.05573889] Tmp Energy: -4.391049342001421 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.507019081129691, 4.912734019351109] Optimization terminated successfully. Current function value: -4.391049 Iterations: 76 Function evaluations: 155 Tmp Lattice Constants: [2.51867606 4.05573885] Tmp Energy: -4.391049342001416 -------- Lattice Constants: [2.51867608 4.05573884] Energy: -4.391049342001422 Lattice Constants: 2.51867607763197 4.055738837367855 [ { "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" [ "Co" "Co" ] } "a" { "source-value" 2.51867607763197 "source-unit" "angstrom" } "c" { "source-value" 4.055738837367855 "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" 4.391049342001422 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Co" "Co" ] } "a" { "source-value" 2.51867607763197 "source-unit" "angstrom" } "c" { "source-value" 4.055738837367855 "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" } } ]