Element = Lattice = Model = Element: Si Lattice: hcp Model: ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_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: -3.989929 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.85509443] Tmp Energy: -3.9899287819882763 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.989929 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.85509443] Tmp Energy: -3.989928781988276 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.989929 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.85509443] Tmp Energy: -3.989928781988265 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.989929 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.85509444] Tmp Energy: -3.989928781988265 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.989929 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.85509443] Tmp Energy: -3.9899287819882687 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.855094426870349, 3.7298797404247135] Optimization terminated successfully. Current function value: -4.850102 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [3.39706264 3.40945091] Tmp Energy: -4.850101872561407 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.855094426870349, 3.9629972242012577] Optimization terminated successfully. Current function value: -4.850102 Iterations: 81 Function evaluations: 167 Tmp Lattice Constants: [3.3970627 3.4094509] Tmp Energy: -4.850101872561432 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.855094426870349, 4.196114707977802] Optimization terminated successfully. Current function value: -3.989929 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.85509512 4.66234753] Tmp Energy: -3.989928781992357 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.855094426870349, 4.4292321917543465] Optimization terminated successfully. Current function value: -3.989929 Iterations: 63 Function evaluations: 140 Tmp Lattice Constants: [2.85509517 4.66234723] Tmp Energy: -3.9899287819923734 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.855094426870349, 4.6623496755308915] Optimization terminated successfully. Current function value: -3.989929 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.85509509 4.66234731] Tmp Energy: -3.989928781992332 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.855094426870349, 4.895467159307437] Optimization terminated successfully. Current function value: -3.989929 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [2.85509517 4.66234744] Tmp Energy: -3.989928781992351 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.855094426870349, 5.128584643083981] Optimization terminated successfully. Current function value: -4.329338 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.69965561 5.93425388] Tmp Energy: -4.329337517383279 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.855094426870349, 5.361702126860525] Optimization terminated successfully. Current function value: -4.329338 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.6996556 5.9342539] Tmp Energy: -4.329337517383295 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.855094426870349, 5.59481961063707] Optimization terminated successfully. Current function value: -4.329338 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.69965562 5.93425387] Tmp Energy: -4.329337517383292 -------- Lattice Constants: [3.3970627 3.4094509] Energy: -4.850101872561432 Lattice Constants: 3.397062700751767 3.4094509029396374 [ { "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" 3.397062700751767 "source-unit" "angstrom" } "c" { "source-value" 3.4094509029396374 "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" 4.850101872561432 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.397062700751767 "source-unit" "angstrom" } "c" { "source-value" 3.4094509029396374 "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" } } ]