! Pwscf input file created with ciftopw.py ! Compound: ZrTl2PbS4 &control calculation = 'bands' prefix = 'ZrTl2PbS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.5371761400006214 celldm(2) = 1.0000000000000000 celldm(3) = 0.7714803882795929 celldm(4) = 0.2888419667306808 celldm(5) = 0.2888419667306808 celldm(6) = 0.5594914230510687 nat = 16 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 212.00000000 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Zr 91.2240 Zr.rel-pbe-n-nc.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 208 0.00000000 0.00000000 0.00000000 1.0 0.02272727 0.02272727 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.06818182 0.06818182 0.00000000 1.0 0.09090909 0.09090909 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