! Pwscf input file created with ciftopw.py ! Compound: MgSO9 &control calculation = 'bands' prefix = 'MgSO9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1701703209789986 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999997 celldm(4) = -0.1088668748519646 celldm(5) = -0.1088668748519646 celldm(6) = -0.1088668748519644 nat = 11 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 282 0.00000000 0.00000000 0.00000000 1.0 0.01048630 -0.01276952 0.01048630 1.0 0.02097259 -0.02553903 0.02097259 1.0 0.03145889 -0.03830855 0.03145889 1.0 0.04194519 -0.05107807 0.04194519 1.0 0.05243148 -0.06384759 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