Element = Lattice = Model = Element: Al 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: -22.488690 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.35361319] Tmp Energy: -22.488689915487203 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -22.488690 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.35361317] Tmp Energy: -22.488689915487353 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -22.488690 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.35361315] Tmp Energy: -22.48868991548714 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -22.488690 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.35361315] Tmp Energy: -22.488689915487345 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -22.488690 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.35361317] Tmp Energy: -22.48868991548734 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.353613170981406, 3.074747371092451] Optimization terminated successfully. Current function value: -22.488690 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.35359751 3.84348529] Tmp Energy: -22.488689954227812 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.353613170981406, 3.2669190817857285] Optimization terminated successfully. Current function value: -22.488690 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.3535975 3.84348534] Tmp Energy: -22.488689954227798 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.353613170981406, 3.459090792479007] Optimization terminated successfully. Current function value: -22.488690 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.35359752 3.84348537] Tmp Energy: -22.488689954227738 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.353613170981406, 3.6512625031722847] Optimization terminated successfully. Current function value: -22.488690 Iterations: 70 Function evaluations: 145 Tmp Lattice Constants: [2.35359749 3.84348533] Tmp Energy: -22.48868995422776 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.353613170981406, 3.8434342138655633] Optimization terminated successfully. Current function value: -22.488690 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.35359753 3.84348528] Tmp Energy: -22.488689954227738 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.353613170981406, 4.035605924558841] Optimization terminated successfully. Current function value: -22.488690 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.35359752 3.84348524] Tmp Energy: -22.488689954227755 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.353613170981406, 4.22777763525212] Optimization terminated successfully. Current function value: -22.488690 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.35359753 3.8434853 ] Tmp Energy: -22.488689954227766 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.353613170981406, 4.419949345945398] Optimization terminated successfully. Current function value: -22.488690 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.3535975 3.84348527] Tmp Energy: -22.488689954227784 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.353613170981406, 4.612121056638676] Optimization terminated successfully. Current function value: -22.488690 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.35359751 3.84348528] Tmp Energy: -22.48868995422776 -------- Lattice Constants: [2.35359751 3.84348529] Energy: -22.488689954227812 Lattice Constants: 2.3535975087639107 3.843485286572447 [ { "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" 2.3535975087639107 "source-unit" "angstrom" } "c" { "source-value" 3.843485286572447 "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" 22.488689954227812 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.3535975087639107 "source-unit" "angstrom" } "c" { "source-value" 3.843485286572447 "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" } } ]