! Pwscf input file created with ciftopw.py ! Compound: SiCl2O &control calculation = 'bands' prefix = 'SiCl2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3043408661980003 celldm(2) = 1.3520561685055166 celldm(3) = 1.3634236041457710 celldm(4) = 0.2176322226956505 celldm(5) = 0.1533307837369602 celldm(6) = 0.2977081303443105 nat = 16 ntyp = 3 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 Cl 35.4530 Cl.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 197 0.50000000 0.00000000 0.00000000 1.0 0.48214286 0.00000000 -0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.44642857 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.41071429 -0.00000000 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