! Pwscf input file created with ciftopw.py ! Compound: Tl2Ni3S2 &control calculation = 'bands' prefix = 'Tl2Ni3S2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5711271824660002 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5220520517672939 celldm(5) = 0.5220520517672939 celldm(6) = 0.5220520517672939 nat = 7 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 236.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 261 0.00000000 0.00000000 0.00000000 1.0 0.01388889 -0.00000000 0.00000000 1.0 0.02777778 -0.00000000 0.00000000 1.0 0.04166667 0.00000000 0.00000000 1.0 0.05555556 -0.00000000 0.00000000 1.0 0.06944444 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