! 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) = 24.1479704194471552 celldm(2) = 0.8282933000869063 celldm(3) = 0.6210722597594928 celldm(4) = 0.0697865054332356 celldm(5) = 0.5632685648726652 celldm(6) = 0.7849508374567684 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 289 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.00000000 0.02380952 1.0 0.04761905 0.00000000 0.04761905 1.0 0.07142857 -0.00000000 0.07142857 1.0 0.09523810 0.00000000 0.09523810 1.0 0.11904762 0.00000000 0.11904762 1.0 0.14285714 -0.00000000 0.14285714 1.0 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