! 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) = 10.5943774114269242 celldm(2) = 1.0000000000000002 celldm(3) = 1.9680793263076277 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1042869978103216 nat = 24 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 284 0.00000000 0.00000000 0.00000000 1.0 0.01191529 0.01191529 0.00000000 1.0 0.02383057 0.02383057 0.00000000 1.0 0.03574586 0.03574586 0.00000000 1.0 0.04766114 0.04766114 0.00000000 1.0 0.05957643 0.05957643 0.00000000 1.0 0.07149171 0.07149171 0.00000000 1.0 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