! 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) = 9.8843585131714029 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7255810417379985 celldm(5) = -0.2598307482096572 celldm(6) = -0.0145882100523438 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 390 0.00000000 0.00000000 0.00000000 1.0 -0.00614655 0.00614655 0.00614655 1.0 -0.01229309 0.01229309 0.01229309 1.0 -0.01843964 0.01843964 0.01843964 1.0 -0.02458618 0.02458618 0.02458618 1.0 -0.03073273 0.03073273 0.03073273 1.0 -0.03687927 0.03687927 0.03687927 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