! Pwscf input file created with ciftopw.py ! Compound: SrH2 &control calculation = 'bands' prefix = 'SrH2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.8449394026162524 celldm(2) = 1.0000000000000000 celldm(3) = 1.5329903236709910 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5643558332704967 nat = 6 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 263.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 412 0.00000000 0.00000000 0.00000000 1.0 0.00614655 0.00614655 0.00000000 1.0 0.01229309 0.01229309 0.00000000 1.0 0.01843964 0.01843964 0.00000000 1.0 0.02458618 0.02458618 0.00000000 1.0 0.03073273 0.03073273 0.00000000 1.0 0.03687927 0.03687927 0.00000000 1.0 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