! Pwscf input file created with ciftopw.py ! Compound: Pb2S(O2F)2 &control calculation = 'bands' prefix = 'Pb2SxO2Fx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0960461689123715 celldm(2) = 1.0000000000000000 celldm(3) = 1.1619041928781311 celldm(4) = 0.2857643684474481 celldm(5) = 0.2857643684474481 celldm(6) = 0.8226992375390703 nat = 18 ntyp = 4 ecutwfc = 50.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 297 0.00000000 0.00000000 0.00000000 1.0 0.02083333 0.02083333 -0.00000000 1.0 0.04166667 0.04166667 -0.00000000 1.0 0.06250000 0.06250000 -0.00000000 1.0 0.08333333 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