! 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) = 10.1944908200962914 celldm(2) = 1.0000000000000000 celldm(3) = 1.2068528228727358 celldm(4) = 0.2733881077568208 celldm(5) = 0.2733881077568208 celldm(6) = -0.1586589831406434 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 305 0.00000000 0.00000000 0.00000000 1.0 0.01052520 0.01052520 0.00347268 1.0 0.02105041 0.02105041 0.00694535 1.0 0.03157561 0.03157561 0.01041803 1.0 0.04210082 0.04210082 0.01389071 1.0 0.05262602 0.05262602 0.01736339 1.0 0.06315122 0.06315122 0.02083606 1.0 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