Element = Lattice = Model = Element: Cu Lattice: hcp Model: Sim_LAMMPS_BOP_ZhouWardFoster_2015_CuH__SM_404135993060_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: -4.046132 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.55647115] Tmp Energy: -4.046131693788988 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.046132 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [2.55647167] Tmp Energy: -4.046131693789541 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.046132 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.55647117] Tmp Energy: -4.046131693788568 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.046132 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.55647153] Tmp Energy: -4.046131693789949 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.046132 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.55647193] Tmp Energy: -4.046131693789386 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.556471532583236, 3.339760424949242] Optimization terminated successfully. Current function value: -4.085095 Iterations: 68 Function evaluations: 157 Tmp Lattice Constants: [2.49328945 4.42952921] Tmp Energy: -4.085094646594378 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.556471532583236, 3.548495451508569] Optimization terminated successfully. Current function value: -4.085095 Iterations: 65 Function evaluations: 151 Tmp Lattice Constants: [2.49328911 4.42952861] Tmp Energy: -4.085094646594992 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.556471532583236, 3.757230478067897] Optimization terminated successfully. Current function value: -4.085095 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.49328925 4.42952843] Tmp Energy: -4.085094646595334 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.556471532583236, 3.965965504627224] Optimization terminated successfully. Current function value: -4.085095 Iterations: 70 Function evaluations: 160 Tmp Lattice Constants: [2.4932893 4.42952978] Tmp Energy: -4.085094646594721 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.556471532583236, 4.174700531186552] Optimization terminated successfully. Current function value: -4.085095 Iterations: 68 Function evaluations: 155 Tmp Lattice Constants: [2.49328966 4.42952838] Tmp Energy: -4.0850946465947615 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.556471532583236, 4.38343555774588] Optimization terminated successfully. Current function value: -4.085095 Iterations: 63 Function evaluations: 143 Tmp Lattice Constants: [2.49328902 4.42952871] Tmp Energy: -4.085094646594612 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.556471532583236, 4.592170584305208] Optimization terminated successfully. Current function value: -4.085095 Iterations: 70 Function evaluations: 160 Tmp Lattice Constants: [2.49328929 4.42952822] Tmp Energy: -4.085094646594317 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.556471532583236, 4.800905610864534] Optimization terminated successfully. Current function value: -4.085095 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.49328924 4.4295276 ] Tmp Energy: -4.085094646594769 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.556471532583236, 5.009640637423862] Optimization terminated successfully. Current function value: -4.085095 Iterations: 75 Function evaluations: 170 Tmp Lattice Constants: [2.49328893 4.42953018] Tmp Energy: -4.085094646594265 -------- Lattice Constants: [2.49328925 4.42952843] Energy: -4.085094646595334 Lattice Constants: 2.4932892461143514 4.429528431645374 [ { "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" 2.4932892461143514 "source-unit" "angstrom" } "c" { "source-value" 4.429528431645374 "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" 4.085094646595334 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.4932892461143514 "source-unit" "angstrom" } "c" { "source-value" 4.429528431645374 "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" } } ]