! Pwscf input file created with ciftopw.py ! Compound: SiC &control calculation = 'bands' prefix = 'SiC' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 38.2512587820228305 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9884084508335377 celldm(5) = 0.9884084508335377 celldm(6) = 0.9884084508335378 nat = 16 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 327.00000000 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 Si 28.0855 Si.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 350 0.00000000 0.00000000 0.00000000 1.0 0.00847458 0.00000000 0.00000000 1.0 0.01694915 0.00000000 0.00000000 1.0 0.02542373 0.00000000 0.00000000 1.0 0.03389831 0.00000000 0.00000000 1.0 0.04237288 0.00000000 0.00000000 1.0 0.05084746 0.00000000 0.00000000 1.0 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