! Pwscf input file created with ciftopw.py ! Compound: Mg2NiH2 &control calculation = 'bands' prefix = 'Mg2NiH2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.6736961844645890 celldm(2) = 1.0000000000000000 celldm(3) = 1.4159279897891770 celldm(4) = 0.0387689175519235 celldm(5) = 0.0387689175519235 celldm(6) = 0.0278814909217338 nat = 10 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 307 0.00000000 0.00000000 0.00000000 1.0 0.01041667 0.01041667 0.00000000 1.0 0.02083333 0.02083333 0.00000000 1.0 0.03125000 0.03125000 0.00000000 1.0 0.04166667 0.04166667 0.00000000 1.0 0.05208333 0.05208333 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