Element = Lattice = Model = Element: Si Lattice: hcp Model: Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_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: -4.136309 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.70639191] Tmp Energy: -4.136309439799924 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.136309 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.70639188] Tmp Energy: -4.1363094397998355 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.136309 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.70639187] Tmp Energy: -4.136309439799802 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.136309 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.70639192] Tmp Energy: -4.136309439799841 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.136309 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.70639188] Tmp Energy: -4.136309439799799 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7063919111154995, 3.5356155873220154] Optimization terminated successfully. Current function value: -4.155881 Iterations: 75 Function evaluations: 163 Tmp Lattice Constants: [2.82609011 3.99904132] Tmp Energy: -4.155881427149958 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7063919111154995, 3.7565915615296412] Optimization terminated successfully. Current function value: -4.155881 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.82609009 3.99904139] Tmp Energy: -4.155881427149959 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7063919111154995, 3.9775675357372675] Optimization terminated successfully. Current function value: -4.155881 Iterations: 72 Function evaluations: 147 Tmp Lattice Constants: [2.8260901 3.99904137] Tmp Energy: -4.155881427149959 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7063919111154995, 4.198543509944893] Optimization terminated successfully. Current function value: -4.155881 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.82609008 3.9990414 ] Tmp Energy: -4.155881427149959 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7063919111154995, 4.419519484152519] Optimization terminated successfully. Current function value: -4.155881 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.82609008 3.99904142] Tmp Energy: -4.155881427149958 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7063919111154995, 4.640495458360145] Optimization terminated successfully. Current function value: -4.155881 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.82609008 3.99904141] Tmp Energy: -4.155881427149958 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7063919111154995, 4.861471432567772] Optimization terminated successfully. Current function value: -4.155881 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [2.82609009 3.9990414 ] Tmp Energy: -4.155881427149959 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7063919111154995, 5.082447406775397] Optimization terminated successfully. Current function value: -4.155881 Iterations: 75 Function evaluations: 163 Tmp Lattice Constants: [2.82609008 3.99904144] Tmp Energy: -4.155881427149959 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7063919111154995, 5.3034233809830225] Optimization terminated successfully. Current function value: -4.155881 Iterations: 76 Function evaluations: 167 Tmp Lattice Constants: [2.82609007 3.99904146] Tmp Energy: -4.155881427149958 -------- Lattice Constants: [2.82609009 3.99904139] Energy: -4.155881427149959 Lattice Constants: 2.826090094177971 3.999041393777289 [ { "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" [ "Si" "Si" ] } "a" { "source-value" 2.826090094177971 "source-unit" "angstrom" } "c" { "source-value" 3.999041393777289 "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" 4.155881427149959 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.826090094177971 "source-unit" "angstrom" } "c" { "source-value" 3.999041393777289 "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" } } ]