! Pwscf input file created with pymatgen.py ! Compound: TlBSe3 &control calculation = 'bands' prefix = 'TlBSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3283963267256631 celldm(2) = 1.0000000000000000 celldm(3) = 0.8742558450191591 celldm(4) = 0.2353476142116754 celldm(5) = 0.2353476142116754 celldm(6) = -0.4737656774589869 nat = 10 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 325.00000000 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 Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se_MT_PBE.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 267 0.00000000 0.00000000 0.00000000 1.0 0.01060209 0.01060209 0.00218142 1.0 0.02120418 0.02120418 0.00436285 1.0 0.03180628 0.03180628 0.00654427 1.0 0.04240837 0.04240837 0.00872569 1.0 0.05301046 0.05301046 0.01090712 1.0 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