! Pwscf input file created with ciftopw.py ! Compound: Li2Tl &control calculation = 'bands' prefix = 'Li2Tl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4763795256069976 celldm(2) = 1.0000000000000000 celldm(3) = 0.8632971496734678 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6343335290152459 nat = 6 ntyp = 2 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 378 0.00000000 0.00000000 0.00000000 1.0 0.00746183 0.00746183 0.00000000 1.0 0.01492366 0.01492366 0.00000000 1.0 0.02238550 0.02238550 0.00000000 1.0 0.02984733 0.02984733 0.00000000 1.0 0.03730916 0.03730916 0.00000000 1.0 0.04477099 0.04477099 0.00000000 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