! Pwscf input file created with ciftopw.py ! Compound: Y3Tl5 &control calculation = 'bands' prefix = 'Y3Tl5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1218087973861604 celldm(2) = 1.0000000000000002 celldm(3) = 1.6166282469457534 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2066669653930544 nat = 16 ntyp = 2 ecutwfc = 45.00000000 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 Tl 204.3833 Tl.rel-pbe-dn-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 262 0.00000000 0.00000000 0.00000000 1.0 0.01255650 0.01255650 0.00000000 1.0 0.02511300 0.02511300 0.00000000 1.0 0.03766950 0.03766950 0.00000000 1.0 0.05022600 0.05022600 0.00000000 1.0 0.06278251 0.06278251 0.00000000 1.0 0.07533901 0.07533901 0.00000000 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