! Pwscf input file created with pymatgen.py ! Compound: SiO2 &control calculation = 'bands' prefix = 'SiO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9321244468752532 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1334717642576210 celldm(5) = -0.1334717642576210 celldm(6) = -0.1334717642576210 nat = 9 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-08 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-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 315 0.00000000 0.00000000 0.00000000 1.0 0.00919005 -0.01164328 0.00919005 1.0 0.01838011 -0.02328656 0.01838011 1.0 0.02757016 -0.03492984 0.02757016 1.0 0.03676022 -0.04657312 0.03676022 1.0 0.04595027 -0.05821640 0.04595027 1.0 0.05514032 -0.06985968 0.05514032 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