! Pwscf input file created with ciftopw.py ! Compound: Tl3AgTe2 &control calculation = 'bands' prefix = 'Tl3AgTe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0349949203029993 celldm(2) = 1.3313585566177462 celldm(3) = 1.4837754140298909 celldm(4) = 0.4480711792624580 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 211.00000000 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 169 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.09375000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 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