! Pwscf input file created with ciftopw.py ! Compound: CIF3 &control calculation = 'bands' prefix = 'CIF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0131324459656899 celldm(2) = 1.0000000000000000 celldm(3) = 4.0513301567859825 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2480408246290583 nat = 20 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 327.00000000 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 296 0.00000000 0.00000000 0.00000000 1.0 0.00910518 0.00910518 0.00000000 1.0 0.01821036 0.01821036 0.00000000 1.0 0.02731554 0.02731554 0.00000000 1.0 0.03642072 0.03642072 0.00000000 1.0 0.04552590 0.04552590 0.00000000 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