! Pwscf input file created with ciftopw.py ! Compound: Nb2Tl5S4Cl9 &control calculation = 'bands' prefix = 'Nb2Tl5S4Cl9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.4457294568582491 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7427850766795014 celldm(5) = -0.5254896368086418 celldm(6) = 0.2682747134881431 nat = 20 ntyp = 4 ecutwfc = 48.00000000 ecutrho = 267.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 225 0.00000000 0.00000000 0.00000000 1.0 -0.01113710 0.01113710 0.01113710 1.0 -0.02227420 0.02227420 0.02227420 1.0 -0.03341130 0.03341130 0.03341130 1.0 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