! Pwscf input file created with ciftopw.py ! Compound: TlAsF6 &control calculation = 'bands' prefix = 'TlAsF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5118938825887938 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1125729201622379 celldm(5) = -0.1125729201622379 celldm(6) = -0.1125729201622379 nat = 8 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 331 0.00000000 0.00000000 0.00000000 1.0 0.00881194 -0.01079591 0.00881194 1.0 0.01762387 -0.02159181 0.01762387 1.0 0.02643581 -0.03238772 0.02643581 1.0 0.03524774 -0.04318363 0.03524774 1.0 0.04405968 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