! Pwscf input file created with ciftopw.py ! Compound: Pb4IF7 &control calculation = 'bands' prefix = 'Pb4IF7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 24.3852520149149434 celldm(2) = 1.0000000000000000 celldm(3) = 0.4665021506287631 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8893254022100568 nat = 24 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 266 0.00000000 0.00000000 0.00000000 1.0 0.00945160 0.00945160 0.00000000 1.0 0.01890319 0.01890319 0.00000000 1.0 0.02835479 0.02835479 0.00000000 1.0 0.03780639 0.03780639 0.00000000 1.0 0.04725799 0.04725799 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