Element = Lattice = Model = Element: Si Lattice: hcp Model: SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_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: -4.206903 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.9320762] Tmp Energy: -4.206903092120964 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.206903 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.9320762] Tmp Energy: -4.206903092120962 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.206903 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.9320762] Tmp Energy: -4.206903092120965 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.206903 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.9320762] Tmp Energy: -4.206903092120961 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.206903 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.93207619] Tmp Energy: -4.206903092120963 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9320762008428574, 3.8304483088123997] Optimization terminated successfully. Current function value: -4.309115 Iterations: 93 Function evaluations: 191 Tmp Lattice Constants: [3.64701759 3.22400016] Tmp Energy: -4.30911468335114 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9320762008428574, 4.069851328113175] Optimization terminated successfully. Current function value: -4.206903 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [2.9320762 4.78806037] Tmp Energy: -4.206903092120961 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9320762008428574, 4.309254347413949] Optimization terminated successfully. Current function value: -4.206903 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [2.93207621 4.78806034] Tmp Energy: -4.206903092120965 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9320762008428574, 4.548657366714724] Optimization terminated successfully. Current function value: -4.206903 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.93207621 4.78806036] Tmp Energy: -4.206903092120964 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9320762008428574, 4.788060386015499] Optimization terminated successfully. Current function value: -4.206903 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.93207621 4.78806037] Tmp Energy: -4.206903092120964 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9320762008428574, 5.027463405316275] Optimization terminated successfully. Current function value: -4.206903 Iterations: 78 Function evaluations: 160 Tmp Lattice Constants: [2.93207619 4.78806039] Tmp Energy: -4.20690309212096 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9320762008428574, 5.266866424617049] Optimization terminated successfully. Current function value: -4.206903 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [2.9320762 4.7880604] Tmp Energy: -4.206903092120961 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9320762008428574, 5.506269443917824] Optimization terminated successfully. Current function value: -4.206903 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.93207618 4.78806042] Tmp Energy: -4.206903092120959 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9320762008428574, 5.745672463218599] Optimization terminated successfully. Current function value: -4.206903 Iterations: 76 Function evaluations: 167 Tmp Lattice Constants: [2.93207618 4.78806045] Tmp Energy: -4.206903092120962 -------- Lattice Constants: [3.64701759 3.22400016] Energy: -4.30911468335114 Lattice Constants: 3.6470175904982405 3.224000159333489 [ { "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" 3.6470175904982405 "source-unit" "angstrom" } "c" { "source-value" 3.224000159333489 "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" 4.30911468335114 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.6470175904982405 "source-unit" "angstrom" } "c" { "source-value" 3.224000159333489 "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" } } ]