Element = Lattice = Model = Element: Si Lattice: hcp Model: SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_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: -2.701750 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [3.05930014] Tmp Energy: -2.7017502706270387 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.701750 Iterations: 36 Function evaluations: 74 Tmp Lattice Constants: [3.05930015] Tmp Energy: -2.7017502706270364 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.701750 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [3.05930015] Tmp Energy: -2.701750270627037 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.701750 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [3.05930015] Tmp Energy: -2.7017502706270364 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.701750 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [3.05930015] Tmp Energy: -2.7017502706270387 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.0593001425266295, 3.9966529702475166] Optimization terminated successfully. Current function value: -3.120313 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [3.85572258 3.36837154] Tmp Energy: -3.120312723648774 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.0593001425266295, 4.2464437808879865] Optimization terminated successfully. Current function value: -3.120313 Iterations: 81 Function evaluations: 168 Tmp Lattice Constants: [3.85572257 3.36837154] Tmp Energy: -3.1203127236487758 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.0593001425266295, 4.496234591528456] Optimization terminated successfully. Current function value: -2.701750 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [3.05930015 4.99581619] Tmp Energy: -2.7017502706270387 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.0593001425266295, 4.746025402168925] Optimization terminated successfully. Current function value: -2.701750 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [3.05930015 4.99581618] Tmp Energy: -2.7017502706270373 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.0593001425266295, 4.9958162128093955] Optimization terminated successfully. Current function value: -2.701750 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [3.05930014 4.9958162 ] Tmp Energy: -2.7017502706270378 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.0593001425266295, 5.245607023449866] Optimization terminated successfully. Current function value: -2.701750 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [3.05930014 4.99581622] Tmp Energy: -2.701750270627039 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.0593001425266295, 5.495397834090335] Optimization terminated successfully. Current function value: -2.701750 Iterations: 80 Function evaluations: 160 Tmp Lattice Constants: [3.05930014 4.99581624] Tmp Energy: -2.70175027062704 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.0593001425266295, 5.7451886447308045] Optimization terminated successfully. Current function value: -2.701750 Iterations: 79 Function evaluations: 159 Tmp Lattice Constants: [3.05930014 4.99581622] Tmp Energy: -2.7017502706270387 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.0593001425266295, 5.994979455371275] Optimization terminated successfully. Current function value: -2.701750 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [3.05930013 4.99581623] Tmp Energy: -2.7017502706270378 -------- Lattice Constants: [3.85572257 3.36837154] Energy: -3.1203127236487758 Lattice Constants: 3.8557225748163972 3.368371539977007 [ { "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" 3.8557225748163972 "source-unit" "angstrom" } "c" { "source-value" 3.368371539977007 "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" 3.1203127236487758 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.8557225748163972 "source-unit" "angstrom" } "c" { "source-value" 3.368371539977007 "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" } } ]