! Pwscf input file created with ciftopw.py ! Compound: ZrI4 &control calculation = 'bands' prefix = 'ZrI4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.7659839262269994 celldm(2) = 1.0005993048064246 celldm(3) = 2.7903631787126923 celldm(4) = -0.0087265354983738 celldm(5) = -0.0102972606021890 celldm(6) = -0.0006981316440877 nat = 20 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 200.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 147 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47368421 -0.00000000 1.0 0.00000000 -0.44736842 0.00000000 1.0 0.00000000 -0.42105263 0.00000000 1.0 0.00000000 -0.39473684 0.00000000 1.0 0.00000000 -0.36842105 0.00000000 1.0 0.00000000 -0.34210526 -0.00000000 1.0 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