! 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) = 14.2896157081954556 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3534342339247433 celldm(5) = -0.3534342339247433 celldm(6) = -0.3534342339247433 nat = 18 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 224 0.00000000 0.00000000 0.00000000 1.0 0.01231435 -0.02101898 0.01231435 1.0 0.02462871 -0.04203796 0.02462871 1.0 0.03694306 -0.06305694 0.03694306 1.0 0.04925741 -0.08407592 0.04925741 1.0 0.06157176 -0.10509490 0.06157176 1.0 0.07388612 -0.12611388 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