! Pwscf input file created with ciftopw.py ! Compound: LiTl &control calculation = 'bands' prefix = 'LiTl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8567516817755649 celldm(2) = 1.0000000000000002 celldm(3) = 1.0045339195131437 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0448065794219987 nat = 24 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 248 0.00000000 0.00000000 0.00000000 1.0 0.01709134 0.01709134 0.00000000 1.0 0.03418268 0.03418268 0.00000000 1.0 0.05127402 0.05127402 0.00000000 1.0 0.06836535 0.06836535 0.00000000 1.0 0.08545669 0.08545669 0.00000000 1.0 0.10254803 0.10254803 0.00000000 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