! Pwscf input file created with ciftopw.py ! Compound: Zr9Ni11 &control calculation = 'bands' prefix = 'Zr9Ni11' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.6048099931134558 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1828726578545450 celldm(5) = -0.1828726578545450 celldm(6) = -0.6342546842909099 nat = 20 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 221 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.02173913 1.0 -0.00000000 0.00000000 0.04347826 1.0 -0.00000000 0.00000000 0.06521739 1.0 -0.00000000 0.00000000 0.08695652 1.0 -0.00000000 0.00000000 0.10869565 1.0 -0.00000000 0.00000000 0.13043478 1.0 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