! Pwscf input file created with ciftopw.py ! Compound: SiO2 &control calculation = 'bands' prefix = 'SiO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.3325757790069304 celldm(2) = 0.8839031599694405 celldm(3) = 0.6060976939756543 celldm(4) = 0.1387254291792482 celldm(5) = 0.4834778487560002 celldm(6) = 0.7998219972481154 nat = 12 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 359 0.00000000 0.00000000 0.00000000 1.0 0.01470588 0.00000000 0.01470588 1.0 0.02941176 0.00000000 0.02941176 1.0 0.04411765 0.00000000 0.04411765 1.0 0.05882353 0.00000000 0.05882353 1.0 0.07352941 0.00000000 0.07352941 1.0 0.08823529 0.00000000 0.08823529 1.0 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