Element = Lattice = Model = Element: Si Lattice: hcp Model: Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_001 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: -3.782049 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.74809746] Tmp Energy: -3.78204914164 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.782049 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.74809746] Tmp Energy: -3.78204914164 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.782049 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.74809746] Tmp Energy: -3.78204914164 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.782049 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.74809746] Tmp Energy: -3.78204914164 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.782049 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.74809747] Tmp Energy: -3.78204914164 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7480974634177993, 3.590099492698864] Optimization terminated successfully. Current function value: -3.423457 Iterations: 71 Function evaluations: 158 Tmp Lattice Constants: [3.18726373 3.49803592] Tmp Energy: -3.42345711786 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7480974634177993, 3.8144807109925427] Optimization terminated successfully. Current function value: -3.423457 Iterations: 75 Function evaluations: 164 Tmp Lattice Constants: [3.18726376 3.49803579] Tmp Energy: -3.42345711786 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7480974634177993, 4.038861929286222] Optimization terminated successfully. Current function value: -3.982288 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.69586305 4.82975134] Tmp Energy: -3.98228820565 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7480974634177993, 4.2632431475799] Optimization terminated successfully. Current function value: -3.982288 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.69586303 4.82975141] Tmp Energy: -3.98228820565 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7480974634177993, 4.48762436587358] Optimization terminated successfully. Current function value: -3.982288 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.69586299 4.82975127] Tmp Energy: -3.98228820565 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7480974634177993, 4.712005584167259] Optimization terminated successfully. Current function value: -3.982288 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.69586305 4.82975127] Tmp Energy: -3.98228820565 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7480974634177993, 4.936386802460938] Optimization terminated successfully. Current function value: -3.982288 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.69586302 4.82975144] Tmp Energy: -3.98228820565 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7480974634177993, 5.160768020754617] Optimization terminated successfully. Current function value: -3.982288 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.69586302 4.8297513 ] Tmp Energy: -3.98228820565 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7480974634177993, 5.385149239048295] Optimization terminated successfully. Current function value: -3.982288 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.69586298 4.82975143] Tmp Energy: -3.98228820565 -------- Lattice Constants: [2.69586305 4.82975134] Energy: -3.98228820565 Lattice Constants: 2.69586304564 4.82975134051 [ { "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" 2.6958630456386627 "source-unit" "angstrom" } "c" { "source-value" 4.829751340505098 "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" 3.982288205653852 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.6958630456386627 "source-unit" "angstrom" } "c" { "source-value" 4.829751340505098 "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" } } ]