! 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) = 9.5120612475276189 celldm(2) = 1.0000000000000000 celldm(3) = 1.3327528563277042 celldm(4) = 0.1405484198240012 celldm(5) = 0.1405484198240012 celldm(6) = -0.0736729012075778 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 308 0.00000000 0.00000000 0.00000000 1.0 0.01083003 0.01083003 0.00202864 1.0 0.02166005 0.02166005 0.00405728 1.0 0.03249008 0.03249008 0.00608592 1.0 0.04332011 0.04332011 0.00811456 1.0 0.05415014 0.05415014 0.01014320 1.0 0.06498016 0.06498016 0.01217184 1.0 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