! Pwscf input file created with pymatgen.py ! Compound: TlP &control calculation = 'bands' prefix = 'TlP' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.1777769358068930 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000003 celldm(5) = 0.5000000000000003 celldm(6) = 0.5000000000000001 nat = 2 ntyp = 2 ecutwfc = 45.00000000 ecutrho = 211.00000000 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 P 30.9738 P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 346 0.00000000 0.00000000 0.00000000 1.0 0.00961538 0.00000000 0.00961538 1.0 0.01923077 0.00000000 0.01923077 1.0 0.02884615 -0.00000000 0.02884615 1.0 0.03846154 0.00000000 0.03846154 1.0 0.04807692 -0.00000000 0.04807692 1.0 0.05769231 -0.00000000 0.05769231 1.0 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