! Pwscf input file created with ciftopw.py ! Compound: YAl4Ni &control calculation = 'bands' prefix = 'YAl4Ni' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.0894353979494298 celldm(2) = 1.0000000000000002 celldm(3) = 0.8290559399512083 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8694604767879549 nat = 12 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 Al 26.9815 Al.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 0.00636802 0.00636802 0.00000000 1.0 0.01273604 0.01273604 0.00000000 1.0 0.01910406 0.01910406 0.00000000 1.0 0.02547208 0.02547208 0.00000000 1.0 0.03184010 0.03184010 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