Element = Lattice = Model = Element: Al Lattice: hcp Model: Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_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: 38 Function evaluations: 84 Tmp Lattice Constants: [2.86055796] Tmp Energy: -3.3184385820100912 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.318439 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.86055797] Tmp Energy: -3.3184385820100757 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.318439 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.86055779] Tmp Energy: -3.318438582009955 -------- 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: [2.86055792] Tmp Energy: -3.3184385820099522 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.318439 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.86055797] Tmp Energy: -3.3184385820099536 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8605579629540467, 3.737017274076096] Optimization terminated successfully. Current function value: -3.319864 Iterations: 75 Function evaluations: 153 Tmp Lattice Constants: [2.84170047 4.73770093] Tmp Energy: -3.3198644253218017 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8605579629540467, 3.9705808537058513] Optimization terminated successfully. Current function value: -3.319864 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.84170047 4.7377009 ] Tmp Energy: -3.319864425321802 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8605579629540467, 4.204144433335608] Optimization terminated successfully. Current function value: -3.319864 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.84170047 4.73770092] Tmp Energy: -3.319864425321802 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8605579629540467, 4.437708012965364] Optimization terminated successfully. Current function value: -3.319864 Iterations: 66 Function evaluations: 138 Tmp Lattice Constants: [2.84170046 4.73770091] Tmp Energy: -3.319864425321802 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8605579629540467, 4.67127159259512] Optimization terminated successfully. Current function value: -3.319864 Iterations: 64 Function evaluations: 136 Tmp Lattice Constants: [2.84170048 4.73770095] Tmp Energy: -3.319864425321801 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8605579629540467, 4.9048351722248755] Optimization terminated successfully. Current function value: -3.319864 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [2.84170048 4.73770092] Tmp Energy: -3.3198644253218013 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8605579629540467, 5.138398751854632] Optimization terminated successfully. Current function value: -3.319864 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.84170046 4.73770097] Tmp Energy: -3.3198644253218017 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8605579629540467, 5.371962331484387] Optimization terminated successfully. Current function value: -3.319864 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.84170046 4.73770091] Tmp Energy: -3.3198644253218017 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8605579629540467, 5.605525911114143] Optimization terminated successfully. Current function value: -3.319864 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [2.84170047 4.73770099] Tmp Energy: -3.3198644253218004 -------- Lattice Constants: [2.84170047 4.7377009 ] Energy: -3.319864425321802 Lattice Constants: 2.8417004688712986 4.73770090294529 [ { "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" 2.8417004688712986 "source-unit" "angstrom" } "c" { "source-value" 4.73770090294529 "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" 3.319864425321802 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8417004688712986 "source-unit" "angstrom" } "c" { "source-value" 4.73770090294529 "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" } } ]