Element = Lattice = Model = Element: Al Lattice: hcp Model: Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_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: -3.375967 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.86121521] Tmp Energy: -3.375967240700693 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.375967 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.86121514] Tmp Energy: -3.375967240700756 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.375967 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.86121526] Tmp Energy: -3.375967240700823 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.375967 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.8612153] Tmp Energy: -3.375967240700697 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.375967 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.86121526] Tmp Energy: -3.375967240700821 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.861215263605118, 3.7378759680508815] Optimization terminated successfully. Current function value: -3.376925 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [2.88526289 4.59693571] Tmp Energy: -3.3769249964636576 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.861215263605118, 3.9714932160540615] Optimization terminated successfully. Current function value: -3.376925 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.8852629 4.59693564] Tmp Energy: -3.376924996463657 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.861215263605118, 4.205110464057242] Optimization terminated successfully. Current function value: -3.376925 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.88526291 4.5969357 ] Tmp Energy: -3.3769249964636567 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.861215263605118, 4.438727712060421] Optimization terminated successfully. Current function value: -3.376925 Iterations: 62 Function evaluations: 136 Tmp Lattice Constants: [2.88526289 4.59693572] Tmp Energy: -3.3769249964636585 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.861215263605118, 4.672344960063602] Optimization terminated successfully. Current function value: -3.376925 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.8852629 4.59693568] Tmp Energy: -3.376924996463658 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.861215263605118, 4.905962208066782] Optimization terminated successfully. Current function value: -3.376925 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [2.88526291 4.59693565] Tmp Energy: -3.376924996463658 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.861215263605118, 5.139579456069963] Optimization terminated successfully. Current function value: -3.376925 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [2.88526289 4.59693575] Tmp Energy: -3.3769249964636576 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.861215263605118, 5.373196704073141] Optimization terminated successfully. Current function value: -3.376925 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.8852629 4.59693563] Tmp Energy: -3.376924996463657 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.861215263605118, 5.606813952076322] Optimization terminated successfully. Current function value: -3.376925 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [2.88526288 4.59693574] Tmp Energy: -3.376924996463657 -------- Lattice Constants: [2.88526289 4.59693572] Energy: -3.3769249964636585 Lattice Constants: 2.8852628928572814 4.596935717176921 [ { "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" 2.8852628928572814 "source-unit" "angstrom" } "c" { "source-value" 4.596935717176921 "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" 3.3769249964636585 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8852628928572814 "source-unit" "angstrom" } "c" { "source-value" 4.596935717176921 "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" } } ]