Element = Lattice = Model = Element: Na Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Na__MO_587469264453_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: -1.131498 Iterations: 38 Function evaluations: 85 Tmp Lattice Constants: [3.8322458] Tmp Energy: -1.1314975626015944 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.131498 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.83224576] Tmp Energy: -1.131497562601599 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.131498 Iterations: 39 Function evaluations: 86 Tmp Lattice Constants: [3.83224579] Tmp Energy: -1.1314975626015973 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.131498 Iterations: 37 Function evaluations: 84 Tmp Lattice Constants: [3.83224582] Tmp Energy: -1.1314975626016068 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.131498 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [3.83224589] Tmp Energy: -1.1314975626015942 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.832245821785186, 5.00642497721947] Optimization terminated successfully. Current function value: -1.131498 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [3.83101563 6.26204322] Tmp Energy: -1.1314984507004593 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.832245821785186, 5.319326538295686] Optimization terminated successfully. Current function value: -1.131498 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [3.83101565 6.26204361] Tmp Energy: -1.131498450700462 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.832245821785186, 5.632228099371903] Optimization terminated successfully. Current function value: -1.131498 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [3.83101561 6.26204354] Tmp Energy: -1.1314984507004633 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.832245821785186, 5.94512966044812] Optimization terminated successfully. Current function value: -1.131498 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [3.83101567 6.26204366] Tmp Energy: -1.1314984507004557 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.832245821785186, 6.2580312215243366] Optimization terminated successfully. Current function value: -1.131498 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.83101565 6.26204372] Tmp Energy: -1.1314984507004666 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.832245821785186, 6.570932782600553] Optimization terminated successfully. Current function value: -1.131498 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [3.83101574 6.26204348] Tmp Energy: -1.131498450700461 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.832245821785186, 6.883834343676771] Optimization terminated successfully. Current function value: -1.131498 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [3.83101569 6.26204375] Tmp Energy: -1.1314984507004615 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.832245821785186, 7.196735904752987] Optimization terminated successfully. Current function value: -1.131498 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [3.83101555 6.26204364] Tmp Energy: -1.1314984507004666 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.832245821785186, 7.509637465829203] Optimization terminated successfully. Current function value: -1.131498 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [3.8310156 6.26204346] Tmp Energy: -1.1314984507004588 -------- Lattice Constants: [3.83101565 6.26204372] Energy: -1.1314984507004666 Lattice Constants: 3.8310156489527802 6.262043722534914 [ { "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" [ "Na" "Na" ] } "a" { "source-value" 3.8310156489527802 "source-unit" "angstrom" } "c" { "source-value" 6.262043722534914 "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" 1.1314984507004666 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Na" "Na" ] } "a" { "source-value" 3.8310156489527802 "source-unit" "angstrom" } "c" { "source-value" 6.262043722534914 "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" } } ]