Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_Ackland_Tichy_Cu__MO_179025990738_004 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: -3.450403 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.60773375] Tmp Energy: -3.45040320171 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.450403 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.60773375] Tmp Energy: -3.45040320171 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.450403 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.60773374] Tmp Energy: -3.45040320171 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.450403 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.60773374] Tmp Energy: -3.45040320171 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.450403 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.60773374] Tmp Energy: -3.45040320171 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.6077337541617465, 3.406729110788623] Optimization terminated successfully. Current function value: -3.453897 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.5826786 4.3215837] Tmp Energy: -3.45389742292 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.6077337541617465, 3.6196496802129117] Optimization terminated successfully. Current function value: -3.453897 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.5826786 4.32158367] Tmp Energy: -3.45389742292 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.6077337541617465, 3.8325702496372007] Optimization terminated successfully. Current function value: -3.453897 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.5826786 4.32158366] Tmp Energy: -3.45389742292 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.6077337541617465, 4.045490819061489] Optimization terminated successfully. Current function value: -3.453897 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.58267859 4.32158374] Tmp Energy: -3.45389742292 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.6077337541617465, 4.258411388485778] Optimization terminated successfully. Current function value: -3.453897 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.58267862 4.32158368] Tmp Energy: -3.45389742292 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.6077337541617465, 4.471331957910068] Optimization terminated successfully. Current function value: -3.453897 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.58267861 4.32158369] Tmp Energy: -3.45389742292 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.6077337541617465, 4.6842525273343565] Optimization terminated successfully. Current function value: -3.453897 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.5826786 4.3215837] Tmp Energy: -3.45389742292 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.6077337541617465, 4.897173096758645] Optimization terminated successfully. Current function value: -3.453897 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.58267857 4.3215837 ] Tmp Energy: -3.45389742292 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.6077337541617465, 5.110093666182934] Optimization terminated successfully. Current function value: -3.453897 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.58267858 4.32158368] Tmp Energy: -3.45389742292 -------- Lattice Constants: [2.5826786 4.32158367] Energy: -3.45389742292 Lattice Constants: 2.58267860452 4.32158367297 [ { "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" 2.582678604516842 "source-unit" "angstrom" } "c" { "source-value" 4.321583672972384 "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" 3.453897422924163 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.582678604516842 "source-unit" "angstrom" } "c" { "source-value" 4.321583672972384 "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" } } ]