! Pwscf input file created with ciftopw.py ! Compound: Y6NiI10 &control calculation = 'bands' prefix = 'Y6NiI10' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.3056036819277992 celldm(2) = 1.2536524794589312 celldm(3) = 1.2547885128530292 celldm(4) = -0.3013715462069163 celldm(5) = -0.1228393841471641 celldm(6) = -0.2604371053028824 nat = 17 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.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 170 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47368421 0.00000000 1.0 0.00000000 -0.44736842 0.00000000 1.0 0.00000000 -0.42105263 0.00000000 1.0 0.00000000 -0.39473684 0.00000000 1.0 0.00000000 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