! 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) = 13.3878719817533529 celldm(2) = 1.0000000000000000 celldm(3) = 0.9925368466990308 celldm(4) = 0.2418254923277681 celldm(5) = 0.2418254923277681 celldm(6) = -0.5048659330687112 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 266 0.00000000 0.00000000 0.00000000 1.0 0.01006835 0.01006835 0.00241661 1.0 0.02013670 0.02013670 0.00483322 1.0 0.03020505 0.03020505 0.00724984 1.0 0.04027340 0.04027340 0.00966645 1.0 0.05034174 0.05034174 0.01208306 1.0 0.06041009 0.06041009 0.01449967 1.0 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