! 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) = 15.7123866646449226 celldm(2) = 1.0000000000000000 celldm(3) = 1.1346517539880252 celldm(4) = 0.8467904906918097 celldm(5) = 0.8467904906918097 celldm(6) = 0.8369422792927526 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 331 0.00000000 0.00000000 0.00000000 1.0 0.01162791 0.01162791 0.00000000 1.0 0.02325581 0.02325581 0.00000000 1.0 0.03488372 0.03488372 0.00000000 1.0 0.04651163 0.04651163 0.00000000 1.0 0.05813953 0.05813953 0.00000000 1.0 0.06976744 0.06976744 0.00000000 1.0 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