! Pwscf input file created with ciftopw.py ! Compound: BaH2 &control calculation = 'bands' prefix = 'BaH2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.3967784638859104 celldm(2) = 1.0000000000000000 celldm(3) = 1.5308152087686957 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5585767078423267 nat = 6 ntyp = 2 ecutwfc = 46.00000000 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 Ba 137.3270 Ba.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 388 0.00000000 0.00000000 0.00000000 1.0 0.00654705 0.00654705 0.00000000 1.0 0.01309410 0.01309410 0.00000000 1.0 0.01964115 0.01964115 0.00000000 1.0 0.02618821 0.02618821 0.00000000 1.0 0.03273526 0.03273526 0.00000000 1.0 0.03928231 0.03928231 0.00000000 1.0 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