! Pwscf input file created with ciftopw.py ! Compound: Na2SO4 &control calculation = 'bands' prefix = 'Na2SO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8228075661910133 celldm(2) = 0.8676347452358284 celldm(3) = 0.7247904119996094 celldm(4) = 0.2211256367760618 celldm(5) = 0.5329341264703010 celldm(6) = 0.7073650038532309 nat = 14 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-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 340 0.00000000 0.00000000 0.00000000 1.0 0.01515152 -0.00000000 0.01515152 1.0 0.03030303 -0.00000000 0.03030303 1.0 0.04545455 -0.00000000 0.04545455 1.0 0.06060606 -0.00000000 0.06060606 1.0 0.07575758 -0.00000000 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