! Pwscf input file created with ciftopw.py ! Compound: TlCl &control calculation = 'bands' prefix = 'TlCl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3915062377997760 celldm(2) = 1.0000000000000000 celldm(3) = 0.7228581429863727 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7879807829276672 nat = 4 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 224.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 378 0.00000000 0.00000000 0.00000000 1.0 0.00665822 0.00665822 0.00000000 1.0 0.01331643 0.01331643 0.00000000 1.0 0.01997465 0.01997465 0.00000000 1.0 0.02663286 0.02663286 0.00000000 1.0 0.03329108 0.03329108 0.00000000 1.0 0.03994929 0.03994929 0.00000000 1.0 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