Element = Lattice = Model = Element: Si Lattice: hcp Model: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_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: -3.293517 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.58829894] Tmp Energy: -3.2935170764877397 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.293517 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.58829895] Tmp Energy: -3.2935170764877375 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.293517 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.58829894] Tmp Energy: -3.2935170764877384 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.293517 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.58829894] Tmp Energy: -3.2935170764877384 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.293517 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.58829895] Tmp Energy: -3.293517076487739 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5882989406585724, 3.3813395767465275] Optimization terminated successfully. Current function value: -4.283417 Iterations: 141 Function evaluations: 270 Tmp Lattice Constants: [3.37446714 3.20569403] Tmp Energy: -4.28341703445159 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5882989406585724, 3.592673300293185] Warning: Maximum number of function evaluations has been exceeded. Tmp Lattice Constants: [3.37447377 3.20569403] Tmp Energy: -4.283417034544106 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5882989406585724, 3.8040070238398433] Warning: Maximum number of function evaluations has been exceeded. Tmp Lattice Constants: [3.37446186 3.20569403] Tmp Energy: -4.2834170342452325 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5882989406585724, 4.015340747386501] Optimization terminated successfully. Current function value: -3.294234 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [2.57847051 4.25891309] Tmp Energy: -3.29423361447189 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5882989406585724, 4.226674470933159] Optimization terminated successfully. Current function value: -3.294234 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [2.57847051 4.25891309] Tmp Energy: -3.29423361447189 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5882989406585724, 4.438008194479817] Warning: Maximum number of function evaluations has been exceeded. Tmp Lattice Constants: [3.374266 3.20569406] Tmp Energy: -4.283416935658094 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5882989406585724, 4.649341918026476] Warning: Maximum number of function evaluations has been exceeded. Tmp Lattice Constants: [2.5438827 4.66849258] Tmp Energy: -3.3838921576866254 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5882989406585724, 4.860675641573133] Optimization terminated successfully. Current function value: -3.365492 Iterations: 101 Function evaluations: 203 Tmp Lattice Constants: [2.5438827 4.7467202] Tmp Energy: -3.365492411489275 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5882989406585724, 5.072009365119791] Warning: Maximum number of function evaluations has been exceeded. Tmp Lattice Constants: [2.5438827 4.66849026] Tmp Energy: -3.4055212355593456 -------- Lattice Constants: [3.37447377 3.20569403] Energy: -4.283417034544106 Lattice Constants: 3.3744737673787735 3.20569403 [ { "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" 3.3744737673787735 "source-unit" "angstrom" } "c" { "source-value" 3.20569403 "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" 4.283417034544106 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.3744737673787735 "source-unit" "angstrom" } "c" { "source-value" 3.20569403 "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" } } ]