! Pwscf input file created with ciftopw.py ! Compound: YTe2 &control calculation = 'bands' prefix = 'YTe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.1088142187990009 celldm(2) = 1.0000000000000000 celldm(3) = 2.0769051503146119 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 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 Te 127.6000 Te.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 315 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01351351 0.00000000 1.0 0.00000000 0.02702703 0.00000000 1.0 0.00000000 0.04054054 0.00000000 1.0 0.00000000 0.05405405 0.00000000 1.0 0.00000000 0.06756757 0.00000000 1.0 0.00000000 0.08108108 0.00000000 1.0 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