Element = Lattice = Model = Element: Se Lattice: hcp Model: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 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: -2.413997 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [3.38279792] Tmp Energy: -2.4139973338743803 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.413997 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.38279792] Tmp Energy: -2.4139973338743803 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.413997 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.38279792] Tmp Energy: -2.4139973338743794 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.413997 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.38279793] Tmp Energy: -2.4139973338743808 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.413997 Iterations: 35 Function evaluations: 72 Tmp Lattice Constants: [3.38279793] Tmp Energy: -2.4139973338743785 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.382797925500201, 4.41926870422451] Optimization terminated successfully. Current function value: -2.413997 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [3.38279791 5.52408589] Tmp Energy: -2.41399733387438 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.382797925500201, 4.695472998238541] Optimization terminated successfully. Current function value: -2.413997 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [3.38279793 5.52408588] Tmp Energy: -2.4139973338743808 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.382797925500201, 4.971677292252574] Optimization terminated successfully. Current function value: -2.413997 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.38279794 5.52408585] Tmp Energy: -2.413997333874378 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.382797925500201, 5.2478815862666055] Optimization terminated successfully. Current function value: -2.413997 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [3.38279792 5.52408589] Tmp Energy: -2.41399733387438 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.382797925500201, 5.524085880280637] Optimization terminated successfully. Current function value: -2.413997 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [3.38279792 5.52408587] Tmp Energy: -2.4139973338743803 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.382797925500201, 5.800290174294669] Optimization terminated successfully. Current function value: -2.413997 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [3.38279792 5.52408589] Tmp Energy: -2.4139973338743808 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.382797925500201, 6.076494468308701] Optimization terminated successfully. Current function value: -2.413997 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [3.38279792 5.5240859 ] Tmp Energy: -2.4139973338743803 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.382797925500201, 6.352698762322732] Optimization terminated successfully. Current function value: -2.413997 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [3.38279791 5.5240859 ] Tmp Energy: -2.4139973338743794 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.382797925500201, 6.628903056336765] Optimization terminated successfully. Current function value: -2.413997 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [3.38279793 5.52408587] Tmp Energy: -2.4139973338743816 -------- Lattice Constants: [3.38279793 5.52408587] Energy: -2.4139973338743816 Lattice Constants: 3.3827979265347503 5.524085867571654 [ { "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" [ "Se" "Se" ] } "a" { "source-value" 3.3827979265347503 "source-unit" "angstrom" } "c" { "source-value" 5.524085867571654 "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" 2.4139973338743816 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Se" "Se" ] } "a" { "source-value" 3.3827979265347503 "source-unit" "angstrom" } "c" { "source-value" 5.524085867571654 "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" } } ]