! Pwscf input file created with ciftopw.py ! Compound: ZrNiH3 &control calculation = 'bands' prefix = 'ZrNiH3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4488049230733875 celldm(2) = 1.0000000000000000 celldm(3) = 0.7776795348869323 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7962095422977759 nat = 10 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 236.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 432 0.00000000 0.00000000 0.00000000 1.0 0.00556728 0.00556728 0.00000000 1.0 0.01113456 0.01113456 0.00000000 1.0 0.01670184 0.01670184 0.00000000 1.0 0.02226912 0.02226912 0.00000000 1.0 0.02783640 0.02783640 0.00000000 1.0 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