! Pwscf input file created with ciftopw.py ! Compound: Na2S2O7 &control calculation = 'bands' prefix = 'Na2S2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7163441251788001 celldm(2) = 1.0060928490756700 celldm(3) = 1.0101497949236167 celldm(4) = 0.1045284632676535 celldm(5) = 0.4505503606229890 celldm(6) = 0.1060731701979987 nat = 22 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 214 0.50000000 -0.00000000 -0.00000000 1.0 0.48148148 -0.00000000 -0.00000000 1.0 0.46296296 -0.00000000 -0.00000000 1.0 0.44444444 -0.00000000 -0.00000000 1.0 0.42592593 -0.00000000 0.00000000 1.0 0.40740741 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