! Pwscf input file created with ciftopw.py ! Compound: Zr6CI12 &control calculation = 'bands' prefix = 'Zr6CI12' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.0376756287815603 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2946789249416736 celldm(5) = -0.2946789249416736 celldm(6) = -0.2946789249416736 nat = 19 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 Zr 91.2240 Zr.rel-pbe-n-nc.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 184 0.00000000 0.00000000 0.00000000 1.0 0.01485370 -0.02360784 0.01485370 1.0 0.02970740 -0.04721568 0.02970740 1.0 0.04456109 -0.07082352 0.04456109 1.0 0.05941479 -0.09443136 0.05941479 1.0 0.07426849 -0.11803920 0.07426849 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