! Pwscf input file created with ciftopw.py ! Compound: Y2Ni2Sn &control calculation = 'bands' prefix = 'Y2Ni2Sn' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3095540152193994 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6955645519796881 celldm(5) = -0.4759963957372936 celldm(6) = 0.1715609477169821 nat = 5 ntyp = 3 ecutwfc = 48.00000000 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 Sn 118.7100 Sn.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 373 0.00000000 0.00000000 0.00000000 1.0 -0.00670135 0.00670135 0.00670135 1.0 -0.01340271 0.01340271 0.01340271 1.0 -0.02010406 0.02010406 0.02010406 1.0 -0.02680542 0.02680542 0.02680542 1.0 -0.03350677 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