Element = Lattice = Model = Element: Zn Lattice: hcp Model: Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_002 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: -1.329824 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.69791415] Tmp Energy: -1.3298236743630483 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.329824 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.69791416] Tmp Energy: -1.3298236743630487 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.329824 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.69791415] Tmp Energy: -1.3298236743630487 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.329824 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.69791415] Tmp Energy: -1.3298236743630487 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.329824 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.69791415] Tmp Energy: -1.329823674363049 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.69791415487416, 3.524540292946028] Optimization terminated successfully. Current function value: -1.329874 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [2.70018616 4.39834319] Tmp Energy: -1.3298742203523388 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.69791415487416, 3.744824061255154] Optimization terminated successfully. Current function value: -1.329874 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.70018616 4.39834321] Tmp Energy: -1.3298742203523384 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.69791415487416, 3.965107829564281] Optimization terminated successfully. Current function value: -1.329874 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [2.70018615 4.39834321] Tmp Energy: -1.3298742203523382 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.69791415487416, 4.185391597873408] Optimization terminated successfully. Current function value: -1.329874 Iterations: 63 Function evaluations: 135 Tmp Lattice Constants: [2.70018616 4.3983432 ] Tmp Energy: -1.3298742203523384 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.69791415487416, 4.4056753661825345] Optimization terminated successfully. Current function value: -1.329874 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [2.70018616 4.3983432 ] Tmp Energy: -1.3298742203523386 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.69791415487416, 4.625959134491661] Optimization terminated successfully. Current function value: -1.329874 Iterations: 70 Function evaluations: 145 Tmp Lattice Constants: [2.70018616 4.39834319] Tmp Energy: -1.3298742203523384 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.69791415487416, 4.846242902800788] Optimization terminated successfully. Current function value: -1.329874 Iterations: 76 Function evaluations: 155 Tmp Lattice Constants: [2.70018616 4.39834319] Tmp Energy: -1.3298742203523386 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.69791415487416, 5.066526671109914] Optimization terminated successfully. Current function value: -1.329874 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [2.70018617 4.39834319] Tmp Energy: -1.3298742203523386 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.69791415487416, 5.286810439419042] Optimization terminated successfully. Current function value: -1.139447 Iterations: 86 Function evaluations: 192 Tmp Lattice Constants: [2.60212274 5.55225891] Tmp Energy: -1.1394472678858907 -------- Lattice Constants: [2.70018616 4.39834319] Energy: -1.3298742203523388 Lattice Constants: 2.700186163036075 4.39834319164526 [ { "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" [ "Zn" "Zn" ] } "a" { "source-value" 2.700186163036075 "source-unit" "angstrom" } "c" { "source-value" 4.39834319164526 "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" 1.3298742203523388 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zn" "Zn" ] } "a" { "source-value" 2.700186163036075 "source-unit" "angstrom" } "c" { "source-value" 4.39834319164526 "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" } } ]