! Pwscf input file created with ciftopw.py ! Compound: Zr2H2Pd &control calculation = 'bands' prefix = 'Zr2H2Pd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8281166957580144 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8576264190415946 celldm(5) = -0.8576264190415946 celldm(6) = 0.7152528380831895 nat = 5 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 404 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.00746269 1.0 -0.00000000 -0.00000000 0.01492537 1.0 -0.00000000 -0.00000000 0.02238806 1.0 -0.00000000 -0.00000000 0.02985075 1.0 -0.00000000 -0.00000000 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