! Pwscf input file created with ciftopw.py ! Compound: YGa4Ni &control calculation = 'bands' prefix = 'YGa4Ni' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.9103991308392754 celldm(2) = 1.0000000000000002 celldm(3) = 0.8303925717400343 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8665687702678667 nat = 12 ntyp = 3 ecutwfc = 44.00000000 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 Ga 69.7230 Ga.rel-pbe-dnl-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 328 0.00000000 0.00000000 0.00000000 1.0 0.00637789 0.00637789 0.00000000 1.0 0.01275577 0.01275577 0.00000000 1.0 0.01913366 0.01913366 0.00000000 1.0 0.02551154 0.02551154 0.00000000 1.0 0.03188943 0.03188943 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