! 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) = 9.8586002243956319 celldm(2) = 1.0000000000000000 celldm(3) = 1.0386151244331754 celldm(4) = 0.1104631202729996 celldm(5) = 0.1104631202729996 celldm(6) = -0.1901437937328996 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-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 316 0.00000000 0.00000000 0.00000000 1.0 0.01050293 0.01050293 0.00120499 1.0 0.02100587 0.02100587 0.00240997 1.0 0.03150880 0.03150880 0.00361496 1.0 0.04201173 0.04201173 0.00481995 1.0 0.05251466 0.05251466 0.00602494 1.0 0.06301760 0.06301760 0.00722992 1.0 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