! 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) = 9.8092879729739924 celldm(2) = 1.0000000000000000 celldm(3) = 1.0425070828431489 celldm(4) = 0.1132421087699609 celldm(5) = 0.1132421087699609 celldm(6) = -0.1865085332810973 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 317 0.00000000 0.00000000 0.00000000 1.0 0.01027816 0.01027816 0.00121340 1.0 0.02055632 0.02055632 0.00242679 1.0 0.03083447 0.03083447 0.00364019 1.0 0.04111263 0.04111263 0.00485358 1.0 0.05139079 0.05139079 0.00606698 1.0 0.06166895 0.06166895 0.00728037 1.0 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