! Pwscf input file created with ciftopw.py ! Compound: Y11In9Ni4 &control calculation = 'bands' prefix = 'Y11In9Ni4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 24.4093781383111548 celldm(2) = 1.0000000000000002 celldm(3) = 0.2792468371664386 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3848730324103185 nat = 24 ntyp = 3 ecutwfc = 42.00000000 ecutrho = 258.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 282 0.00000000 0.00000000 0.00000000 1.0 0.02256525 0.02256525 0.00000000 1.0 0.04513049 0.04513049 0.00000000 1.0 0.06769574 0.06769574 0.00000000 1.0 0.09026098 0.09026098 0.00000000 1.0 0.11282623 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