! Pwscf input file created with ciftopw.py ! Compound: TlBr &control calculation = 'bands' prefix = 'TlBr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5179941238695882 celldm(2) = 1.0000000000000002 celldm(3) = 0.7487654022434216 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7804025817831487 nat = 4 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 244.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 366 0.00000000 0.00000000 0.00000000 1.0 0.00684964 0.00684964 0.00000000 1.0 0.01369929 0.01369929 0.00000000 1.0 0.02054893 0.02054893 0.00000000 1.0 0.02739857 0.02739857 0.00000000 1.0 0.03424821 0.03424821 0.00000000 1.0 0.04109786 0.04109786 0.00000000 1.0 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