! Pwscf input file created with ciftopw.py ! Compound: Y5(FeTe)2 &control calculation = 'bands' prefix = 'Y5xFeTex2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.7104607901025499 celldm(2) = 1.0000000000000002 celldm(3) = 1.9546682499551766 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8706477819783485 nat = 18 ntyp = 3 ecutwfc = 46.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 280 0.00000000 0.00000000 0.00000000 1.0 0.00621598 0.00621598 0.00000000 1.0 0.01243196 0.01243196 0.00000000 1.0 0.01864794 0.01864794 0.00000000 1.0 0.02486392 0.02486392 0.00000000 1.0 0.03107989 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