Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 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: -3.532371 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.55377891] Tmp Energy: -3.5323711882007114 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.532371 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.55377889] Tmp Energy: -3.5323711882007176 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.532371 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.55377885] Tmp Energy: -3.5323711882007065 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.532371 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.55377889] Tmp Energy: -3.532371188200721 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.532371 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.55377887] Tmp Energy: -3.5323711882007136 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.553778892382979, 3.336242774521756] Optimization terminated successfully. Current function value: -3.532398 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.55604431 4.16233688] Tmp Energy: -3.5323981378755334 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.553778892382979, 3.5447579479293654] Optimization terminated successfully. Current function value: -3.532398 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.55604434 4.16233685] Tmp Energy: -3.5323981378755276 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.553778892382979, 3.7532731213369757] Optimization terminated successfully. Current function value: -3.532398 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.55604432 4.16233681] Tmp Energy: -3.5323981378755254 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.553778892382979, 3.961788294744585] Optimization terminated successfully. Current function value: -3.532398 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.5560443 4.1623368] Tmp Energy: -3.5323981378755285 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.553778892382979, 4.170303468152195] Optimization terminated successfully. Current function value: -3.532398 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.55604428 4.1623369 ] Tmp Energy: -3.5323981378755276 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.553778892382979, 4.378818641559805] Optimization terminated successfully. Current function value: -3.532398 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.55604437 4.16233678] Tmp Energy: -3.5323981378755174 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.553778892382979, 4.5873338149674145] Optimization terminated successfully. Current function value: -3.532398 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.55604433 4.16233684] Tmp Energy: -3.5323981378755236 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.553778892382979, 4.795848988375024] Optimization terminated successfully. Current function value: -3.532398 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [2.55604431 4.16233685] Tmp Energy: -3.532398137875533 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.553778892382979, 5.004364161782633] Optimization terminated successfully. Current function value: -3.532398 Iterations: 75 Function evaluations: 162 Tmp Lattice Constants: [2.55604432 4.16233683] Tmp Energy: -3.5323981378755263 -------- Lattice Constants: [2.55604431 4.16233688] Energy: -3.5323981378755334 Lattice Constants: 2.5560443060809486 4.162336878065282 [ { "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" [ "Cu" "Cu" ] } "a" { "source-value" 2.5560443060809486 "source-unit" "angstrom" } "c" { "source-value" 4.162336878065282 "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" 3.5323981378755334 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5560443060809486 "source-unit" "angstrom" } "c" { "source-value" 4.162336878065282 "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" } } ]