! 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) = 9.9140694560906990 celldm(2) = 1.0592036292244056 celldm(3) = 1.1382498141547372 celldm(4) = -0.4103353069749137 celldm(5) = 0.0250131951418790 celldm(6) = -0.0714121418051253 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 262 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48437500 0.00000000 1.0 0.00000000 -0.46875000 0.00000000 1.0 0.00000000 -0.45312500 0.00000000 1.0 0.00000000 -0.43750000 0.00000000 1.0 0.00000000 -0.42187500 0.00000000 1.0 0.00000000 -0.40625000 0.00000000 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