! Pwscf input file created with ciftopw.py ! Compound: TaI4 &control calculation = 'bands' prefix = 'TaI4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3395757563509996 celldm(2) = 1.5048873778155551 celldm(3) = 1.5190536903244083 celldm(4) = -0.1813774044347454 celldm(5) = 0.0038397149192427 celldm(6) = -0.2491970020090422 nat = 20 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 265.00000000 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 Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 166 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.46875000 0.00000000 1.0 0.00000000 -0.43750000 0.00000000 1.0 0.00000000 -0.40625000 0.00000000 1.0 0.00000000 -0.37500000 0.00000000 1.0 0.00000000 -0.34375000 0.00000000 1.0 0.00000000 -0.31250000 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