! Pwscf input file created with ciftopw.py ! Compound: TePb &control calculation = 'bands' prefix = 'TePb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.9368491537999999 celldm(2) = 1.0738095238095238 celldm(3) = 2.8357142857142859 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 2 ecutwfc = 47.00000000 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 360 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.00000000 0.00000000 1.0 0.02631579 0.00000000 0.00000000 1.0 0.03947368 0.00000000 0.00000000 1.0 0.05263158 0.00000000 0.00000000 1.0 0.06578947 0.00000000 0.00000000 1.0 0.07894737 0.00000000 0.00000000 1.0 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