Element = Lattice = Model = Element: Ta Lattice: hcp Model: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_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: -7.861916 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.05180211] Tmp Energy: -7.8619157978002825 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -7.861916 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.05180202] Tmp Energy: -7.861915797800547 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -7.861916 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [3.05180192] Tmp Energy: -7.861915797800466 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -7.861916 Iterations: 35 Function evaluations: 79 Tmp Lattice Constants: [3.05180207] Tmp Energy: -7.8619157978006236 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -7.861916 Iterations: 33 Function evaluations: 74 Tmp Lattice Constants: [3.05180206] Tmp Energy: -7.861915797800559 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.051802070066333, 3.986857529403708] Optimization terminated successfully. Current function value: -8.002698 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [3.13778073 4.4557153 ] Tmp Energy: -8.00269813902226 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.051802070066333, 4.23603612499144] Optimization terminated successfully. Current function value: -8.002698 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [3.13778073 4.45571531] Tmp Energy: -8.00269813902226 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.051802070066333, 4.4852147205791715] Optimization terminated successfully. Current function value: -8.002698 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [3.13778072 4.45571528] Tmp Energy: -8.002698139022261 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.051802070066333, 4.734393316166903] Optimization terminated successfully. Current function value: -8.002698 Iterations: 79 Function evaluations: 170 Tmp Lattice Constants: [3.13778072 4.45571529] Tmp Energy: -8.002698139022261 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.051802070066333, 4.983571911754635] Optimization terminated successfully. Current function value: -8.002698 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [3.13778071 4.45571527] Tmp Energy: -8.002698139022257 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.051802070066333, 5.232750507342367] Optimization terminated successfully. Current function value: -8.002698 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [3.13778072 4.45571529] Tmp Energy: -8.002698139022257 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.051802070066333, 5.481929102930099] Optimization terminated successfully. Current function value: -8.002698 Iterations: 87 Function evaluations: 182 Tmp Lattice Constants: [3.13778073 4.4557153 ] Tmp Energy: -8.002698139022261 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.051802070066333, 5.73110769851783] Optimization terminated successfully. Current function value: -8.002698 Iterations: 89 Function evaluations: 188 Tmp Lattice Constants: [3.13778073 4.45571531] Tmp Energy: -8.002698139022261 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.051802070066333, 5.980286294105562] Optimization terminated successfully. Current function value: -8.002698 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [3.13778073 4.45571531] Tmp Energy: -8.002698139022261 -------- Lattice Constants: [3.13778072 4.45571528] Energy: -8.002698139022261 Lattice Constants: 3.1377807180896022 4.455715283769884 [ { "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" [ "Ta" "Ta" ] } "a" { "source-value" 3.1377807180896022 "source-unit" "angstrom" } "c" { "source-value" 4.455715283769884 "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" 8.002698139022261 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ta" "Ta" ] } "a" { "source-value" 3.1377807180896022 "source-unit" "angstrom" } "c" { "source-value" 4.455715283769884 "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" } } ]