Element = Lattice = Model = Element: Si Lattice: hcp Model: Three_Body_Stillinger_Weber_Zhang_Silicene_Model1_Si__MO_800412945727_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: -3.342080 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [ 2.74062324] Tmp Energy: -3.34207980553 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.342080 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.74062325] Tmp Energy: -3.34207980553 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.342080 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [ 2.74062324] Tmp Energy: -3.34207980553 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.342080 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [ 2.74062325] Tmp Energy: -3.34207980553 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.342080 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.74062325] Tmp Energy: -3.34207980553 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7406232463894407, 3.5803352164608371] Optimization terminated successfully. Current function value: -3.344210 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [ 2.72552585 4.52671335] Tmp Energy: -3.34420992485 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7406232463894407, 3.804106167489639] Optimization terminated successfully. Current function value: -3.344210 Iterations: 73 Function evaluations: 148 Tmp Lattice Constants: [ 2.72552584 4.52671336] Tmp Energy: -3.34420992485 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7406232463894407, 4.0278771185184414] Optimization terminated successfully. Current function value: -3.344210 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [ 2.72552584 4.52671334] Tmp Energy: -3.34420992485 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7406232463894407, 4.2516480695472438] Optimization terminated successfully. Current function value: -3.344210 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [ 2.72552583 4.52671341] Tmp Energy: -3.34420992485 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7406232463894407, 4.4754190205760462] Optimization terminated successfully. Current function value: -3.344210 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [ 2.72552584 4.52671334] Tmp Energy: -3.34420992485 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7406232463894407, 4.6991899716048486] Optimization terminated successfully. Current function value: -3.344210 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [ 2.72552585 4.52671332] Tmp Energy: -3.34420992485 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7406232463894407, 4.922960922633651] Optimization terminated successfully. Current function value: -3.344210 Iterations: 77 Function evaluations: 153 Tmp Lattice Constants: [ 2.72552585 4.52671334] Tmp Energy: -3.34420992485 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7406232463894407, 5.1467318736624525] Optimization terminated successfully. Current function value: -3.344210 Iterations: 80 Function evaluations: 167 Tmp Lattice Constants: [ 2.72552584 4.52671337] Tmp Energy: -3.34420992485 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7406232463894407, 5.370502824691255] Optimization terminated successfully. Current function value: -3.344210 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [ 2.72552585 4.52671333] Tmp Energy: -3.34420992485 -------- Lattice Constants: [ 2.72552585 4.52671334] Energy: -3.34420992485 Lattice Constants: 2.72552584526 4.52671334345 [ { "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" 2.7255258452606483 "source-unit" "angstrom" } "c" { "source-value" 4.5267133434531619 "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" 3.3442099248470316 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.7255258452606483 "source-unit" "angstrom" } "c" { "source-value" 4.5267133434531619 "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" } } ]