! Pwscf input file created with ciftopw.py ! Compound: TlCr3S5 &control calculation = 'bands' prefix = 'TlCr3S5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.5255833756990640 celldm(2) = 1.0000000000000000 celldm(3) = 1.2220353275307165 celldm(4) = 0.5230878655006359 celldm(5) = 0.5230878655006359 celldm(6) = 0.9379318849172815 nat = 18 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 340 0.00000000 0.00000000 0.00000000 1.0 0.02500000 0.02500000 -0.00000000 1.0 0.05000000 0.05000000 -0.00000000 1.0 0.07500000 0.07500000 -0.00000000 1.0 0.10000000 0.10000000 -0.00000000 1.0 0.12500000 0.12500000 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