! Pwscf input file created with pymatgen.py ! Compound: NaTl &control calculation = 'bands' prefix = 'NaTl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0182164133226035 celldm(2) = 1.0000000000000002 celldm(3) = 1.0474241160726780 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1058940029274946 nat = 8 ntyp = 2 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 322 0.00000000 0.00000000 0.00000000 1.0 0.01221954 0.01221954 0.00000000 1.0 0.02443908 0.02443908 0.00000000 1.0 0.03665861 0.03665861 0.00000000 1.0 0.04887815 0.04887815 0.00000000 1.0 0.06109769 0.06109769 0.00000000 1.0 0.07331723 0.07331723 0.00000000 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