! Pwscf input file created with ciftopw.py ! Compound: Na5ReO6 &control calculation = 'bands' prefix = 'Na5ReO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6501642815398725 celldm(2) = 1.0000000000000000 celldm(3) = 0.9949564373467575 celldm(4) = 0.1809155043481877 celldm(5) = 0.1809155043481877 celldm(6) = -0.4907530638278302 nat = 12 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Re 186.2070 Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 319 0.00000000 0.00000000 0.00000000 1.0 0.00860002 0.00860002 0.00154803 1.0 0.01720005 0.01720005 0.00309606 1.0 0.02580007 0.02580007 0.00464409 1.0 0.03440010 0.03440010 0.00619212 1.0 0.04300012 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