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<br class=""></div><div class=""><div class="">&control</div><div class=""> calculation = 'relax',</div><div class=""> title = '',</div><div class=""> outdir = './',</div><div class=""> prefix = 'Na3Bi_331',</div><div class=""> pseudo_dir = '/group/partner1197/kodonnell/qe_pseudos/PSEUDOPOTENTIALS/',</div><div class=""> wf_collect = .true.</div><div class="">/</div><div class="">&system</div><div class=""> ibrav = 0,</div><div class=""> nat = 72,</div><div class=""> ntyp = 2,</div><div class=""> nbnd = 896,</div><div class=""> ecutwfc = 50,</div><div class=""> !ecutrho = 280,</div><div class=""> !tot_charge=+1.0,</div><div class=""> occupations = 'smearing',</div><div class=""> smearing = 'mv',</div><div class=""> degauss = 0.0073,</div><div class=""> lspinorb = .true.,</div><div class=""> noncolin = .true.,</div><div class=""> starting_magnetization(1) = 0.0,</div><div class=""> starting_magnetization(2) = 0.0</div><div class="">/</div><div class="">&electrons</div><div class=""> conv_thr = 1.0D-7</div><div class="">/</div><div class="">&ions</div><div class="">/</div><div class="">ATOMIC_SPECIES</div><div class=""> Bi 1.0 Bi.rel-pbe-dn-kjpaw_psl.0.2.2.UPF</div><div class=""> Na 1.0 Na.rel-pbe-spn-kjpaw_psl.0.2.UPF</div><div class="">CELL_PARAMETERS angstrom</div><div class=""> 16.344 0 0</div><div class=""> -8.172 14.1543 0</div><div class=""> 1.77359e-15 3.07196e-15 28.965</div><div class="">K_POINTS automatic</div><div class=""> 2 2 1 0 0 0</div><div class="">ATOMIC_POSITIONS angstrom</div><div class="">Bi 0 3.146 2.414 0 0 0</div><div class="">Na 2.724 4.718 2.414 0 0 0</div><div class="">Na 0 3.146 5.629</div><div class="">Bi 2.724 1.573 7.241</div><div class="">Na 2.724 4.718 7.241</div><div class="">Na 2.724 1.573 0.801 0 0 0</div><div class="">Na 2.724 1.573 4.026</div><div class="">Na 0 3.146 8.854</div><div class="">Bi -2.724 7.864 2.414 0 0 0</div><div class="">Na 0 9.436 2.414 0 0 0</div><div class="">Na -2.724 7.864 5.629</div><div class="">Bi 0 6.291 7.241</div><div class="">Na 0 9.436 7.241</div><div class="">Na 0 6.291 0.801 0 0 0</div><div class="">Na 0 6.291 4.026</div><div class="">Na -2.724 7.864 8.854</div><div class="">Bi -5.448 12.582 2.414 0 0 0</div><div class="">Na -2.724 14.154 2.414 0 0 0</div><div class="">Na -5.448 12.582 5.629</div><div class="">Bi -2.724 11.009 7.241</div><div class="">Na -2.724 14.154 7.241</div><div class="">Na -2.724 11.009 0.801 0 0 0</div><div class="">Na -2.724 11.009 4.026</div><div class="">Na -5.448 12.582 8.854</div><div class="">Bi 5.448 3.146 2.414 0 0 0</div><div class="">Na 8.172 4.718 2.414 0 0 0</div><div class="">Na 5.448 3.146 5.629</div><div class="">Bi 8.172 1.573 7.241</div><div class="">Na 8.172 4.718 7.241</div><div class="">Na 8.172 1.573 0.801 0 0 0</div><div class="">Na 8.172 1.573 4.026</div><div class="">Na 5.448 3.146 8.854</div><div class="">Bi 2.724 7.864 2.414 0 0 0</div><div class="">Na 5.448 9.436 2.414 0 0 0</div><div class="">Na 2.724 7.864 5.629</div><div class="">Bi 5.448 6.291 7.241</div><div class="">Na 5.448 9.436 7.241</div><div class="">Na 5.448 6.291 0.801 0 0 0</div><div class="">Na 5.448 6.291 4.026</div><div class="">Na 2.724 7.864 8.854</div><div class="">Bi 0 12.582 2.414 0 0 0</div><div class="">Na 2.724 14.154 2.414 0 0 0</div><div class="">Na 0 12.582 5.629</div><div class="">Bi 2.724 11.009 7.241</div><div class="">Na 2.724 14.154 7.241</div><div class="">Na 2.724 11.009 0.801 0 0 0</div><div class="">Na 2.724 11.009 4.026</div><div class="">Na 0 12.582 8.854</div><div class="">Bi 10.896 3.146 2.414 0 0 0</div><div class="">Na 13.62 4.718 2.414 0 0 0</div><div class="">Na 10.896 3.146 5.629</div><div class="">Bi 13.62 1.573 7.241</div><div class="">Na 13.62 4.718 7.241</div><div class="">Na 13.62 1.573 0.801 0 0 0</div><div class="">Na 13.62 1.573 4.026</div><div class="">Na 10.896 3.146 8.854</div><div class="">Bi 8.172 7.864 2.414 0 0 0</div><div class="">Na 10.896 9.436 2.414 0 0 0</div><div class="">Na 8.172 7.864 5.629</div><div class="">Bi 10.896 6.291 7.241</div><div class="">Na 10.896 9.436 7.241</div><div class="">Na 10.896 6.291 0.801 0 0 0</div><div class="">Na 10.896 6.291 4.026</div><div class="">Na 8.172 7.864 8.854</div><div class="">Bi 5.448 12.582 2.414 0 0 0</div><div class="">Na 8.172 14.154 2.414 0 0 0</div><div class="">Na 5.448 12.582 5.629</div><div class="">Bi 8.172 11.009 7.241</div><div class="">Na 8.172 14.154 7.241</div><div class="">Na 8.172 11.009 0.801 0 0 0</div><div class="">Na 8.172 11.009 4.026</div><div class="">Na 5.448 12.582 8.854</div></div><div class=""></div></div></div></body></html>