Element = Lattice = Model = Element: Si Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -26.432714 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.15910983] Tmp Energy: -26.432714013513138 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -26.432714 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.15910987] Tmp Energy: -26.432714013513287 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -26.432714 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.15910988] Tmp Energy: -26.432714013513362 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -26.432714 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.15910989] Tmp Energy: -26.432714013513227 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -26.432714 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [2.15910988] Tmp Energy: -26.432714013513184 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.159109875559807, 2.820649329986993] Optimization terminated successfully. Current function value: -26.432714 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.15909555 3.52585851] Tmp Energy: -26.43271405904805 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.159109875559807, 2.99693991311118] Optimization terminated successfully. Current function value: -26.432714 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.1590955 3.52585852] Tmp Energy: -26.432714059047946 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.159109875559807, 3.173230496235367] Optimization terminated successfully. Current function value: -26.432714 Iterations: 69 Function evaluations: 143 Tmp Lattice Constants: [2.1590955 3.52585854] Tmp Energy: -26.432714059048127 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.159109875559807, 3.349521079359554] Optimization terminated successfully. Current function value: -26.432714 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.15909552 3.52585851] Tmp Energy: -26.432714059048145 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.159109875559807, 3.525811662483741] Optimization terminated successfully. Current function value: -26.432714 Iterations: 63 Function evaluations: 137 Tmp Lattice Constants: [2.1590955 3.52585857] Tmp Energy: -26.432714059048006 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.159109875559807, 3.7021022456079278] Optimization terminated successfully. Current function value: -26.432714 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.15909551 3.52585856] Tmp Energy: -26.432714059048052 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.159109875559807, 3.878392828732115] Optimization terminated successfully. Current function value: -26.432714 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.15909551 3.52585855] Tmp Energy: -26.43271405904805 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.159109875559807, 4.054683411856302] Optimization terminated successfully. Current function value: -26.432714 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.15909554 3.52585849] Tmp Energy: -26.43271405904804 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.159109875559807, 4.230973994980489] Optimization terminated successfully. Current function value: -26.432714 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.15909552 3.5258585 ] Tmp Energy: -26.43271405904802 -------- Lattice Constants: [2.15909552 3.52585851] Energy: -26.432714059048145 Lattice Constants: 2.159095521856397 3.525858514107489 [ { "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" 2.159095521856397 "source-unit" "angstrom" } "c" { "source-value" 3.525858514107489 "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" 26.432714059048145 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.159095521856397 "source-unit" "angstrom" } "c" { "source-value" 3.525858514107489 "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" } } ]