! 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) = 6.0461783018054991 celldm(2) = 2.9216783872480092 celldm(3) = 2.9727457415221132 celldm(4) = 0.0262074810911551 celldm(5) = 0.0289764376313967 celldm(6) = 0.0055588450384496 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 273 0.50000000 0.00000000 0.00000000 1.0 0.49000000 0.00000000 0.00000000 1.0 0.48000000 0.00000000 0.00000000 1.0 0.47000000 0.00000000 0.00000000 1.0 0.46000000 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.44000000 0.00000000 0.00000000 1.0 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