! 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) = 42.9627973152715441 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9908293112756039 celldm(5) = 0.9908293112756039 celldm(6) = 0.9908293112756037 nat = 18 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 348 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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