! Pwscf input file created with ciftopw.py ! Compound: Y12Ni6Pb &control calculation = 'bands' prefix = 'Y12Ni6Pb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.8989265184757418 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 19 ntyp = 3 ecutwfc = 47.00000000 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 Pb 207.2000 Pb.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 160 0.00000000 0.00000000 0.00000000 1.0 0.01515152 -0.01515152 0.01515152 1.0 0.03030303 -0.03030303 0.03030303 1.0 0.04545455 -0.04545455 0.04545455 1.0 0.06060606 -0.06060606 0.06060606 1.0 0.07575758 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