! Pwscf input file created with ciftopw.py ! Compound: HfH2 &control calculation = 'bands' prefix = 'HfH2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.2110846896561220 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4401238991042362 celldm(5) = -0.4401238991042362 celldm(6) = -0.1197522017915274 nat = 3 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 506 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00781250 1.0 0.00000000 0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.02343750 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.03906250 1.0 0.00000000 0.00000000 0.04687500 1.0 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