Element = Lattice = Model = Element: Si Lattice: hcp Model: Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_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: -3.921004 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [2.83149712] Tmp Energy: -3.9210036760684788 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.921004 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.83149713] Tmp Energy: -3.9210036760686267 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.921004 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.83149712] Tmp Energy: -3.921003676068506 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.921004 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.83149712] Tmp Energy: -3.9210036760684437 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.921004 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.83149713] Tmp Energy: -3.9210036760685605 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8314971333253203, 3.699052365226851] Optimization terminated successfully. Current function value: -4.315142 Iterations: 83 Function evaluations: 166 Tmp Lattice Constants: [3.07714467 3.39689957] Tmp Energy: -4.315142206201217 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8314971333253203, 3.930243138053529] Optimization terminated successfully. Current function value: -4.315142 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [3.07714467 3.39689957] Tmp Energy: -4.315142206201216 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8314971333253203, 4.161433910880207] Optimization terminated successfully. Current function value: -4.536199 Iterations: 81 Function evaluations: 166 Tmp Lattice Constants: [3.48192145 2.6324721 ] Tmp Energy: -4.536198596077819 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8314971333253203, 4.392624683706885] Optimization terminated successfully. Current function value: -4.536199 Iterations: 86 Function evaluations: 176 Tmp Lattice Constants: [3.48192145 2.6324721 ] Tmp Energy: -4.536198596077818 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8314971333253203, 4.623815456533563] Optimization terminated successfully. Current function value: -4.536199 Iterations: 102 Function evaluations: 210 Tmp Lattice Constants: [3.48192146 2.6324721 ] Tmp Energy: -4.536198596077819 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8314971333253203, 4.855006229360241] Optimization terminated successfully. Current function value: -3.940435 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [2.58956491 5.29092348] Tmp Energy: -3.9404354673044515 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8314971333253203, 5.08619700218692] Optimization terminated successfully. Current function value: -3.940435 Iterations: 77 Function evaluations: 165 Tmp Lattice Constants: [2.58956493 5.29092342] Tmp Energy: -3.9404354673044515 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8314971333253203, 5.317387775013597] Optimization terminated successfully. Current function value: -3.940435 Iterations: 74 Function evaluations: 162 Tmp Lattice Constants: [2.58956492 5.29092345] Tmp Energy: -3.9404354673044497 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8314971333253203, 5.548578547840276] Optimization terminated successfully. Current function value: -4.536199 Iterations: 88 Function evaluations: 176 Tmp Lattice Constants: [3.48192146 2.6324721 ] Tmp Energy: -4.53619859607782 -------- Lattice Constants: [3.48192146 2.6324721 ] Energy: -4.53619859607782 Lattice Constants: 3.4819214552864155 2.632472102037953 [ { "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" 3.4819214552864155 "source-unit" "angstrom" } "c" { "source-value" 2.632472102037953 "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" 4.53619859607782 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.4819214552864155 "source-unit" "angstrom" } "c" { "source-value" 2.632472102037953 "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" } } ]