! Pwscf input file created with ciftopw.py ! Compound: Fe(SO4)2 &control calculation = 'bands' prefix = 'FexSO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7231970605909588 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7458979582738493 celldm(5) = -0.2220549421075230 celldm(6) = -0.0320470996186276 nat = 11 ntyp = 3 ecutwfc = 47.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 399 0.00000000 0.00000000 0.00000000 1.0 -0.00573870 0.00573870 0.00573870 1.0 -0.01147741 0.01147741 0.01147741 1.0 -0.01721611 0.01721611 0.01721611 1.0 -0.02295482 0.02295482 0.02295482 1.0 -0.02869352 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