! 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) = 13.1859492922767796 celldm(2) = 1.0000000000000002 celldm(3) = 1.2737957253853491 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0778717840075229 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 256 0.00000000 0.00000000 0.00000000 1.0 0.01496378 0.01496378 0.00000000 1.0 0.02992755 0.02992755 0.00000000 1.0 0.04489133 0.04489133 0.00000000 1.0 0.05985511 0.05985511 0.00000000 1.0 0.07481888 0.07481888 0.00000000 1.0 0.08978266 0.08978266 0.00000000 1.0 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