! Pwscf input file created with ciftopw.py ! Compound: Y2(NiB2)3 &control calculation = 'bands' prefix = 'Y2xNiB2x3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9694172818032456 celldm(2) = 1.0000000000000002 celldm(3) = 0.6005409976136014 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1087409229575547 nat = 11 ntyp = 3 ecutwfc = 43.00000000 ecutrho = 325.00000000 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 B 10.8110 B.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 402 0.00000000 0.00000000 0.00000000 1.0 0.01218816 0.01218816 0.00000000 1.0 0.02437632 0.02437632 0.00000000 1.0 0.03656448 0.03656448 0.00000000 1.0 0.04875265 0.04875265 0.00000000 1.0 0.06094081 0.06094081 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