! Pwscf input file created with ciftopw.py ! Compound: YGa &control calculation = 'bands' prefix = 'YGa' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0369868222242342 celldm(2) = 1.0000000000000002 celldm(3) = 0.6973691349978334 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7287264566489955 nat = 4 ntyp = 2 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 Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 406 0.00000000 0.00000000 0.00000000 1.0 0.00672629 0.00672629 0.00000000 1.0 0.01345257 0.01345257 0.00000000 1.0 0.02017886 0.02017886 0.00000000 1.0 0.02690514 0.02690514 0.00000000 1.0 0.03363143 0.03363143 0.00000000 1.0 0.04035771 0.04035771 0.00000000 1.0 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