! Pwscf input file created with ciftopw.py ! Compound: ZrTl2PbSe4 &control calculation = 'bands' prefix = 'ZrTl2PbSe4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.0277011352338370 celldm(2) = 1.0000000000000000 celldm(3) = 0.7786433650745904 celldm(4) = 0.2875568941728663 celldm(5) = 0.2875568941728663 celldm(6) = 0.5580363806189871 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 Zr 91.2240 Zr.rel-pbe-n-nc.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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 201 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.02380952 0.00000000 1.0 0.04761905 0.04761905 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.09523810 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