Element = Lattice = Model = Element: Si Lattice: hcp Model: Sim_LAMMPS_EDIP_JiangMorganSzlufarska_2012_SiC__SM_435704953434_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: -3.919774 Iterations: 35 Function evaluations: 72 Tmp Lattice Constants: [2.78553669] Tmp Energy: -3.919774377078751 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.919774 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.78553669] Tmp Energy: -3.91977437707875 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.919774 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.78553669] Tmp Energy: -3.919774377078745 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.919774 Iterations: 32 Function evaluations: 65 Tmp Lattice Constants: [2.78553669] Tmp Energy: -3.91977437707875 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.919774 Iterations: 33 Function evaluations: 68 Tmp Lattice Constants: [2.78553669] Tmp Energy: -3.919774377078747 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7855366922915006, 3.63900989648758] Optimization terminated successfully. Current function value: -4.054369 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [3.45688531 3.02544762] Tmp Energy: -4.054368792563421 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7855366922915006, 3.866448015018053] Optimization terminated successfully. Current function value: -4.060123 Iterations: 91 Function evaluations: 193 Tmp Lattice Constants: [3.54925176 2.88009134] Tmp Energy: -4.060123422139306 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7855366922915006, 4.093886133548527] Optimization terminated successfully. Current function value: -4.060123 Iterations: 87 Function evaluations: 180 Tmp Lattice Constants: [3.54925176 2.88009135] Tmp Energy: -4.060123422139303 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7855366922915006, 4.321324252079001] Optimization terminated successfully. Current function value: -3.919774 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.78553797 4.54875819] Tmp Energy: -3.919774377104042 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7855366922915006, 4.548762370609475] Optimization terminated successfully. Current function value: -3.919774 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.78553799 4.54875814] Tmp Energy: -3.919774377104038 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7855366922915006, 4.776200489139948] Optimization terminated successfully. Current function value: -3.906112 Iterations: 86 Function evaluations: 198 Tmp Lattice Constants: [2.53439277 5.09023428] Tmp Energy: -3.90611178883925 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7855366922915006, 5.003638607670423] Optimization terminated successfully. Current function value: -3.935227 Iterations: 159 Function evaluations: 308 Tmp Lattice Constants: [2.53506771 4.95501478] Tmp Energy: -3.9352274272904184 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7855366922915006, 5.231076726200896] Optimization terminated successfully. Current function value: -3.935227 Iterations: 87 Function evaluations: 179 Tmp Lattice Constants: [2.53506771 4.95501478] Tmp Energy: -3.9352274272904197 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7855366922915006, 5.458514844731369] Optimization terminated successfully. Current function value: -3.906112 Iterations: 78 Function evaluations: 210 Tmp Lattice Constants: [2.53439277 5.84158056] Tmp Energy: -3.90611178883925 -------- Lattice Constants: [3.54925176 2.88009134] Energy: -4.060123422139306 Lattice Constants: 3.5492517633399756 2.8800913436311113 [ { "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" 3.5492517633399756 "source-unit" "angstrom" } "c" { "source-value" 2.8800913436311113 "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" 4.060123422139306 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.5492517633399756 "source-unit" "angstrom" } "c" { "source-value" 2.8800913436311113 "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" } } ]