! Pwscf input file created with pymatgen.py ! Compound: SiO2 &control calculation = 'bands' prefix = 'SiO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4012601870544721 celldm(2) = 1.0000000000000000 celldm(3) = 1.6512584183567764 celldm(4) = 0.0131887292973048 celldm(5) = 0.0131887292973048 celldm(6) = -0.4937964720409149 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-08 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-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 330 0.00000000 0.00000000 0.00000000 1.0 0.00778413 0.00778413 0.00016952 1.0 0.01556826 0.01556826 0.00033905 1.0 0.02335239 0.02335239 0.00050857 1.0 0.03113652 0.03113652 0.00067809 1.0 0.03892065 0.03892065 0.00084761 1.0 0.04670478 0.04670478 0.00101714 1.0 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