Element = Lattice = Model = Element: C Lattice: hcp Model: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_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: -2.529083 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.38758956] Tmp Energy: -2.529083212684813 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.529083 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.38758953] Tmp Energy: -2.5290832126848453 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.529083 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.38758954] Tmp Energy: -2.529083212684859 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.529083 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.38758953] Tmp Energy: -2.529083212684847 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.529083 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.38758951] Tmp Energy: -2.5290832126848697 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.387589508295058, 3.1191338722909205] Optimization terminated successfully. Current function value: -4.159912 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.75368001 2.45169278] Tmp Energy: -4.159912222625317 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.387589508295058, 3.314079739309103] Optimization terminated successfully. Current function value: -4.159912 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.75368 2.45169278] Tmp Energy: -4.159912222625316 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.387589508295058, 3.5090256063272856] Optimization terminated successfully. Current function value: -4.159912 Iterations: 75 Function evaluations: 152 Tmp Lattice Constants: [2.75368001 2.45169278] Tmp Energy: -4.159912222625317 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.387589508295058, 3.703971473345468] Optimization terminated successfully. Current function value: -4.159912 Iterations: 81 Function evaluations: 167 Tmp Lattice Constants: [2.75368001 2.45169278] Tmp Energy: -4.159912222625317 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.387589508295058, 3.8989173403636506] Optimization terminated successfully. Current function value: -2.856822 Iterations: 86 Function evaluations: 173 Tmp Lattice Constants: [2.23369906 5.77522489] Tmp Energy: -2.85682225169067 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.387589508295058, 4.093863207381833] Optimization terminated successfully. Current function value: -2.856822 Iterations: 84 Function evaluations: 172 Tmp Lattice Constants: [2.23369905 5.77522492] Tmp Energy: -2.856822251690668 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.387589508295058, 4.288809074400016] Optimization terminated successfully. Current function value: -2.856822 Iterations: 78 Function evaluations: 163 Tmp Lattice Constants: [2.23369906 5.77522494] Tmp Energy: -2.8568222516906694 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.387589508295058, 4.483754941418198] Optimization terminated successfully. Current function value: -2.856822 Iterations: 81 Function evaluations: 167 Tmp Lattice Constants: [2.23369906 5.77522499] Tmp Energy: -2.856822251690668 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.387589508295058, 4.67870080843638] Optimization terminated successfully. Current function value: -2.856822 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.23369905 5.77522494] Tmp Energy: -2.8568222516906685 -------- Lattice Constants: [2.75368001 2.45169278] Energy: -4.159912222625317 Lattice Constants: 2.7536800066480884 2.451692780831988 [ { "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" [ "C" "C" ] } "a" { "source-value" 2.7536800066480884 "source-unit" "angstrom" } "c" { "source-value" 2.451692780831988 "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" 4.159912222625317 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.7536800066480884 "source-unit" "angstrom" } "c" { "source-value" 2.451692780831988 "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" } } ]