! Pwscf input file created with pymatgen.py ! Compound: SiC &control calculation = 'bands' prefix = 'SiC' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 23.9830639403794805 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = 0.9706854341957969 celldm(5) = 0.9706854341957969 celldm(6) = 0.9706854341957968 nat = 10 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Si 28.0855 Si.rel-pbe-nl-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 361 0.00000000 0.00000000 0.00000000 1.0 0.00833333 0.00000000 0.00000000 1.0 0.01666667 0.00000000 0.00000000 1.0 0.02500000 0.00000000 0.00000000 1.0 0.03333333 0.00000000 0.00000000 1.0 0.04166667 0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 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