Element = Lattice = Model = Element: Si Lattice: hcp Model: Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_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: -3.868786 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.75589172] Tmp Energy: -3.8687863441376513 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.868786 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.75589173] Tmp Energy: -3.868786344137649 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.868786 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.75589173] Tmp Energy: -3.868786344137647 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.868786 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.75589172] Tmp Energy: -3.868786344137642 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.868786 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.75589172] Tmp Energy: -3.868786344137644 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7558917216956633, 3.6002818690744536] Optimization terminated successfully. Current function value: -4.311586 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [3.56979629 2.99730656] Tmp Energy: -4.311586304491911 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7558917216956633, 3.8252994858916067] Optimization terminated successfully. Current function value: -4.311586 Iterations: 86 Function evaluations: 173 Tmp Lattice Constants: [3.56979629 2.99730659] Tmp Energy: -4.3115863044919225 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7558917216956633, 4.05031710270876] Optimization terminated successfully. Current function value: -4.311586 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [3.56979624 2.99730659] Tmp Energy: -4.311586304491938 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7558917216956633, 4.2753347195259135] Optimization terminated successfully. Current function value: -3.868786 Iterations: 64 Function evaluations: 140 Tmp Lattice Constants: [2.75588839 4.50036325] Tmp Energy: -3.8687863443049215 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7558917216956633, 4.500352336343067] Optimization terminated successfully. Current function value: -3.868786 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.75588842 4.50036319] Tmp Energy: -3.868786344304884 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7558917216956633, 4.72536995316022] Optimization terminated successfully. Current function value: -3.868786 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.75588839 4.50036327] Tmp Energy: -3.8687863443049433 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7558917216956633, 4.950387569977374] Optimization terminated successfully. Current function value: -3.868786 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.75588837 4.5003634 ] Tmp Energy: -3.868786344304905 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7558917216956633, 5.175405186794526] Optimization terminated successfully. Current function value: -3.868786 Iterations: 80 Function evaluations: 169 Tmp Lattice Constants: [2.75588841 4.50036316] Tmp Energy: -3.868786344304892 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7558917216956633, 5.40042280361168] Optimization terminated successfully. Current function value: -3.408952 Iterations: 101 Function evaluations: 230 Tmp Lattice Constants: [2.63904588 6.15963609] Tmp Energy: -3.4089523069644936 -------- Lattice Constants: [3.56979624 2.99730659] Energy: -4.311586304491938 Lattice Constants: 3.569796241438725 2.9973065861621073 [ { "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" 3.569796241438725 "source-unit" "angstrom" } "c" { "source-value" 2.9973065861621073 "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" 4.311586304491938 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.569796241438725 "source-unit" "angstrom" } "c" { "source-value" 2.9973065861621073 "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" } } ]