Element = Lattice = Model = Element: Al Lattice: hcp Model: Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_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: -3.318439 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.86054459] Tmp Energy: -3.3184389778626335 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.318439 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.86054449] Tmp Energy: -3.318438977862672 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.318439 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.86054444] Tmp Energy: -3.3184389778625887 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.318439 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.86054448] Tmp Energy: -3.3184389778626637 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.318439 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.8605446] Tmp Energy: -3.3184389778626313 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8605444923043257, 3.7369996760929918] Optimization terminated successfully. Current function value: -3.319862 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.84170276 4.73762125] Tmp Energy: -3.3198623957825344 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8605444923043257, 3.9705621558488033] Optimization terminated successfully. Current function value: -3.319862 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.84170277 4.73762128] Tmp Energy: -3.3198623957825344 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8605444923043257, 4.204124635604615] Optimization terminated successfully. Current function value: -3.319862 Iterations: 68 Function evaluations: 141 Tmp Lattice Constants: [2.84170276 4.73762129] Tmp Energy: -3.319862395782535 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8605444923043257, 4.437687115360427] Optimization terminated successfully. Current function value: -3.319862 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.84170277 4.73762127] Tmp Energy: -3.319862395782534 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8605444923043257, 4.671249595116239] Optimization terminated successfully. Current function value: -3.319862 Iterations: 64 Function evaluations: 136 Tmp Lattice Constants: [2.84170276 4.7376213 ] Tmp Energy: -3.319862395782534 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8605444923043257, 4.904812074872051] Optimization terminated successfully. Current function value: -3.319862 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.84170277 4.73762132] Tmp Energy: -3.319862395782534 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8605444923043257, 5.138374554627863] Optimization terminated successfully. Current function value: -3.319862 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.84170277 4.7376213 ] Tmp Energy: -3.3198623957825344 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8605444923043257, 5.3719370343836745] Optimization terminated successfully. Current function value: -3.319862 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.84170275 4.73762129] Tmp Energy: -3.319862395782534 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8605444923043257, 5.605499514139487] Optimization terminated successfully. Current function value: -3.319862 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.84170275 4.73762132] Tmp Energy: -3.3198623957825344 -------- Lattice Constants: [2.84170276 4.73762129] Energy: -3.319862395782535 Lattice Constants: 2.841702761275548 4.737621294895495 [ { "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" [ "Al" "Al" ] } "a" { "source-value" 2.841702761275548 "source-unit" "angstrom" } "c" { "source-value" 4.737621294895495 "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" 3.319862395782535 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.841702761275548 "source-unit" "angstrom" } "c" { "source-value" 4.737621294895495 "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" } } ]