! Pwscf input file created with ciftopw.py ! Compound: Sb(IF3)2 &control calculation = 'bands' prefix = 'SbxIF3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3289073040550008 celldm(2) = 1.3579595167649823 celldm(3) = 1.3620819516831020 celldm(4) = 0.2397145036649873 celldm(5) = 0.1879450656190850 celldm(6) = 0.1742898909011062 nat = 18 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 Sb 121.7600 Sb.rel-pbe-n-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 199 0.50000000 0.00000000 0.00000000 1.0 0.48148148 0.00000000 0.00000000 1.0 0.46296296 0.00000000 -0.00000000 1.0 0.44444444 -0.00000000 -0.00000000 1.0 0.42592593 -0.00000000 0.00000000 1.0 0.40740741 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