Element = Lattice = Model = Element: Si Lattice: hcp Model: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_004 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: -3.332979 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.74849205] Tmp Energy: -3.3329792757147474 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.332979 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.74849205] Tmp Energy: -3.332979275714749 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.332979 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.74849206] Tmp Energy: -3.3329792757147394 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.332979 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.74849204] Tmp Energy: -3.33297927571475 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.332979 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.74849205] Tmp Energy: -3.3329792757147487 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.748492042440921, 3.5906149685761193] Optimization terminated successfully. Current function value: -3.332979 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [2.74849207 4.48826866] Tmp Energy: -3.332979275714752 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.748492042440921, 3.8150284041121267] Optimization terminated successfully. Current function value: -3.332979 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.74849205 4.4882687 ] Tmp Energy: -3.3329792757147496 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.748492042440921, 4.039441839648134] Optimization terminated successfully. Current function value: -3.332979 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.74849204 4.48826872] Tmp Energy: -3.33297927571475 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.748492042440921, 4.263855275184142] Optimization terminated successfully. Current function value: -3.332979 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [2.74849204 4.48826872] Tmp Energy: -3.3329792757147496 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.748492042440921, 4.488268710720149] Optimization terminated successfully. Current function value: -3.332979 Iterations: 58 Function evaluations: 129 Tmp Lattice Constants: [2.74849204 4.48826871] Tmp Energy: -3.33297927571475 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.748492042440921, 4.712682146256157] Optimization terminated successfully. Current function value: -3.332979 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.74849203 4.48826877] Tmp Energy: -3.332979275714748 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.748492042440921, 4.937095581792164] Optimization terminated successfully. Current function value: -3.332979 Iterations: 81 Function evaluations: 165 Tmp Lattice Constants: [2.74849205 4.48826871] Tmp Energy: -3.33297927571475 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.748492042440921, 5.1615090173281715] Optimization terminated successfully. Current function value: -3.332979 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.74849205 4.48826869] Tmp Energy: -3.3329792757147505 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.748492042440921, 5.385922452864179] Optimization terminated successfully. Current function value: -3.332979 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [2.74849204 4.48826872] Tmp Energy: -3.3329792757147487 -------- Lattice Constants: [2.74849207 4.48826866] Energy: -3.332979275714752 Lattice Constants: 2.748492065161212 4.488268660572971 [ { "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" 2.748492065161212 "source-unit" "angstrom" } "c" { "source-value" 4.488268660572971 "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" 3.332979275714752 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.748492065161212 "source-unit" "angstrom" } "c" { "source-value" 4.488268660572971 "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" } } ]