! Pwscf input file created with ciftopw.py ! Compound: HfI4 &control calculation = 'bands' prefix = 'HfI4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.7595944720303187 celldm(2) = 1.0000000000000000 celldm(3) = 1.5474328309225343 celldm(4) = 0.3131126387520866 celldm(5) = 0.3131126387520866 celldm(6) = -0.0011870438416348 nat = 20 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-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 200 0.00000000 0.00000000 0.00000000 1.0 0.01783597 0.01783597 0.00864190 1.0 0.03567194 0.03567194 0.01728380 1.0 0.05350791 0.05350791 0.02592570 1.0 0.07134388 0.07134388 0.03456759 1.0 0.08917985 0.08917985 0.04320949 1.0 0.10701582 0.10701582 0.05185139 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