! Pwscf input file created with ciftopw.py ! Compound: Zr2Ni7 &control calculation = 'bands' prefix = 'Zr2Ni7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9580999501852201 celldm(2) = 1.0000000000000000 celldm(3) = 2.5721335006315247 celldm(4) = 0.0503340867229153 celldm(5) = 0.0503340867229153 celldm(6) = -0.5089090923836789 nat = 18 ntyp = 2 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 330 0.00000000 0.00000000 0.00000000 1.0 0.00736367 0.00736367 0.00095335 1.0 0.01472734 0.01472734 0.00190669 1.0 0.02209101 0.02209101 0.00286004 1.0 0.02945469 0.02945469 0.00381338 1.0 0.03681836 0.03681836 0.00476673 1.0 0.04418203 0.04418203 0.00572007 1.0 0.05154570 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