Element = Lattice = Model = Element: Si Lattice: hcp Model: Three_Body_Stillinger_Weber_Si__MO_405512056662_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: -3.966204 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.92310714] Tmp Energy: -3.96620427847 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.966204 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.92310714] Tmp Energy: -3.96620427847 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.966204 Iterations: 35 Function evaluations: 72 Tmp Lattice Constants: [2.92310713] Tmp Energy: -3.96620427847 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.966204 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.92310714] Tmp Energy: -3.96620427847 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.966204 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.92310714] Tmp Energy: -3.96620427847 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9231071399524815, 3.8187311767306] Optimization terminated successfully. Current function value: -3.967538 Iterations: 79 Function evaluations: 160 Tmp Lattice Constants: [2.91133331 4.81350465] Tmp Energy: -3.9675381895 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9231071399524815, 4.057401875276263] Optimization terminated successfully. Current function value: -3.967538 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.91133332 4.81350461] Tmp Energy: -3.9675381895 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9231071399524815, 4.296072573821925] Optimization terminated successfully. Current function value: -3.967538 Iterations: 81 Function evaluations: 167 Tmp Lattice Constants: [2.91133332 4.81350458] Tmp Energy: -3.9675381895 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9231071399524815, 4.534743272367587] Optimization terminated successfully. Current function value: -3.967538 Iterations: 68 Function evaluations: 140 Tmp Lattice Constants: [2.91133332 4.81350462] Tmp Energy: -3.9675381895 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9231071399524815, 4.77341397091325] Optimization terminated successfully. Current function value: -3.967538 Iterations: 67 Function evaluations: 138 Tmp Lattice Constants: [2.91133331 4.81350466] Tmp Energy: -3.9675381895 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9231071399524815, 5.012084669458913] Optimization terminated successfully. Current function value: -3.967538 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.91133332 4.81350467] Tmp Energy: -3.9675381895 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9231071399524815, 5.250755368004575] Optimization terminated successfully. Current function value: -3.967538 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [2.91133332 4.81350461] Tmp Energy: -3.9675381895 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9231071399524815, 5.489426066550237] Optimization terminated successfully. Current function value: -3.967538 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.91133332 4.81350462] Tmp Energy: -3.9675381895 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9231071399524815, 5.728096765095899] Optimization terminated successfully. Current function value: -3.967538 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [2.91133333 4.81350459] Tmp Energy: -3.9675381895 -------- Lattice Constants: [2.91133333 4.81350459] Energy: -3.9675381895 Lattice Constants: 2.91133332639 4.81350459371 [ { "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" 2.911333326385418 "source-unit" "angstrom" } "c" { "source-value" 4.8135045937133025 "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" 3.96753818949803 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.911333326385418 "source-unit" "angstrom" } "c" { "source-value" 4.8135045937133025 "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" } } ]