! Pwscf input file created with pymatgen.py ! Compound: Tl3AsS3 &control calculation = 'bands' prefix = 'Tl3AsS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3321198382363004 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.2734556145895827 celldm(5) = -0.2734556145895827 celldm(6) = -0.2734556145895827 nat = 7 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 211.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 0.00000000 0.00000000 0.00000000 1.0 0.01006750 -0.01557353 0.01006750 1.0 0.02013500 -0.03114705 0.02013500 1.0 0.03020250 -0.04672058 0.03020250 1.0 0.04027000 -0.06229411 0.04027000 1.0 0.05033749 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