! Pwscf input file created with ciftopw.py ! Compound: YGe3 &control calculation = 'bands' prefix = 'YGe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.0025786962640524 celldm(2) = 1.0000000000000000 celldm(3) = 0.3701873857234518 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.9268370422804210 nat = 8 ntyp = 2 ecutwfc = 39.00000000 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 Ge 72.6400 Ge.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 382 0.00000000 0.00000000 0.00000000 1.0 0.00632909 0.00632909 0.00000000 1.0 0.01265818 0.01265818 0.00000000 1.0 0.01898727 0.01898727 0.00000000 1.0 0.02531635 0.02531635 0.00000000 1.0 0.03164544 0.03164544 0.00000000 1.0 0.03797453 0.03797453 0.00000000 1.0 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