! Pwscf input file created with ciftopw.py ! Compound: ZrH2 &control calculation = 'bands' prefix = 'ZrH2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.4240981040171929 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 3 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 222.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 437 0.00000000 0.00000000 0.00000000 1.0 0.00757576 -0.00000000 0.00757576 1.0 0.01515152 -0.00000000 0.01515152 1.0 0.02272727 -0.00000000 0.02272727 1.0 0.03030303 -0.00000000 0.03030303 1.0 0.03787879 -0.00000000 0.03787879 1.0 0.04545455 -0.00000000 0.04545455 1.0 0.05303030 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