! 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) = 6.4836498682589996 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 2 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 354 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01086957 0.00000000 1.0 0.00000000 0.02173913 0.00000000 1.0 0.00000000 0.03260870 0.00000000 1.0 0.00000000 0.04347826 0.00000000 1.0 0.00000000 0.05434783 0.00000000 1.0 0.00000000 0.06521739 0.00000000 1.0 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