Element = Lattice = Model = Element: Si Lattice: hcp Model: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 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: -3.639569 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.03586468] Tmp Energy: -3.6395690758006287 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.639569 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.03586479] Tmp Energy: -3.639569075800619 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.639569 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.03586473] Tmp Energy: -3.639569075800649 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.639569 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.03586472] Tmp Energy: -3.6395690758006536 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.639569 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [3.03586479] Tmp Energy: -3.6395690758006403 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.0358647204935556, 3.9660370631073523] Optimization terminated successfully. Current function value: -3.647693 Iterations: 134 Function evaluations: 268 Tmp Lattice Constants: [3.36781615 3.89096397] Tmp Energy: -3.6476927950527784 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.0358647204935556, 4.213914379551562] Optimization terminated successfully. Current function value: -3.647693 Iterations: 119 Function evaluations: 229 Tmp Lattice Constants: [3.367853 3.89066633] Tmp Energy: -3.6476927762408744 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.0358647204935556, 4.461791695995771] Optimization terminated successfully. Current function value: -3.643535 Iterations: 106 Function evaluations: 214 Tmp Lattice Constants: [3.17489933 4.4911039 ] Tmp Energy: -3.643535168930751 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.0358647204935556, 4.7096690124399805] Optimization terminated successfully. Current function value: -3.670914 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.89421592 5.44962595] Tmp Energy: -3.670913756542046 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.0358647204935556, 4.95754632888419] Optimization terminated successfully. Current function value: -3.670914 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.89421592 5.44962569] Tmp Energy: -3.670913756542049 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.0358647204935556, 5.205423645328399] Optimization terminated successfully. Current function value: -3.670914 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.89421595 5.44962556] Tmp Energy: -3.6709137565420473 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.0358647204935556, 5.45330096177261] Optimization terminated successfully. Current function value: -3.670914 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [2.89421592 5.44962584] Tmp Energy: -3.6709137565420416 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.0358647204935556, 5.701178278216818] Optimization terminated successfully. Current function value: -3.662468 Iterations: 152 Function evaluations: 312 Tmp Lattice Constants: [2.75 5.89614795] Tmp Energy: -3.6624681160357286 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.0358647204935556, 5.9490555946610275] Optimization terminated successfully. Current function value: -3.662468 Iterations: 149 Function evaluations: 295 Tmp Lattice Constants: [2.75 5.89614948] Tmp Energy: -3.6624681160606936 -------- Lattice Constants: [2.89421592 5.44962569] Energy: -3.670913756542049 Lattice Constants: 2.8942159205633473 5.449625685781038 [ { "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" 2.8942159205633473 "source-unit" "angstrom" } "c" { "source-value" 5.449625685781038 "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" 3.670913756542049 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.8942159205633473 "source-unit" "angstrom" } "c" { "source-value" 5.449625685781038 "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" } } ]