! Pwscf input file created with ciftopw.py ! Compound: Tl2CN2 &control calculation = 'bands' prefix = 'Tl2CN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0879242470786998 celldm(2) = 1.2411254519228967 celldm(3) = 1.8067549594440182 celldm(4) = -0.1523821334121394 celldm(5) = -0.1510020279721389 celldm(6) = -0.3935889579245325 nat = 15 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 327.00000000 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 Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 228 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48148148 0.00000000 1.0 0.00000000 -0.46296296 0.00000000 1.0 0.00000000 -0.44444444 -0.00000000 1.0 0.00000000 -0.42592593 0.00000000 1.0 0.00000000 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