! Pwscf input file created with ciftopw.py ! Compound: MgSO4 &control calculation = 'bands' prefix = 'MgSO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9039590559054904 celldm(2) = 1.0000000000000002 celldm(3) = 1.3784982023061330 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3969214201809163 nat = 12 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 364 0.00000000 0.00000000 0.00000000 1.0 0.00813477 0.00813477 0.00000000 1.0 0.01626954 0.01626954 0.00000000 1.0 0.02440431 0.02440431 0.00000000 1.0 0.03253909 0.03253909 0.00000000 1.0 0.04067386 0.04067386 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