! Pwscf input file created with ciftopw.py ! Compound: Tl2GeS3 &control calculation = 'bands' prefix = 'Tl2GeS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6932894681130009 celldm(2) = 1.0047640315617090 celldm(3) = 1.2577043322912016 celldm(4) = -0.0048869024540248 celldm(5) = -0.3660140110079716 celldm(6) = -0.3941023229694723 nat = 12 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ge 72.6400 Ge.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 212 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48076923 0.00000000 1.0 0.00000000 -0.46153846 0.00000000 1.0 0.00000000 -0.44230769 0.00000000 1.0 0.00000000 -0.42307692 0.00000000 1.0 0.00000000 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