! Pwscf input file created with ciftopw.py ! Compound: Na3SO4F &control calculation = 'bands' prefix = 'Na3SO4F' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1576121426940009 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.0314107590781283 celldm(5) = -0.0314107590781283 celldm(6) = -0.0314107590781283 nat = 9 ntyp = 4 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 355 0.00000000 0.00000000 0.00000000 1.0 0.00865666 -0.00920048 0.00865666 1.0 0.01731332 -0.01840097 0.01731332 1.0 0.02596998 -0.02760145 0.02596998 1.0 0.03462664 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