! Pwscf input file created with pymatgen.py ! Compound: CSO &control calculation = 'bands' prefix = 'CSO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.6777677207080997 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1532273014608750 celldm(5) = -0.1532273014608750 celldm(6) = -0.1532273014608752 nat = 3 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 327.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 400 0.00000000 0.00000000 0.00000000 1.0 0.00710764 -0.00928581 0.00710764 1.0 0.01421527 -0.01857161 0.01421527 1.0 0.02132291 -0.02785742 0.02132291 1.0 0.02843055 -0.03714322 0.02843055 1.0 0.03553819 -0.04642903 0.03553819 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