! Pwscf input file created with ciftopw.py ! Compound: Te6IrCl3 &control calculation = 'bands' prefix = 'Te6IrCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.7208304221144779 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2991203808192304 celldm(5) = -0.2991203808192304 celldm(6) = -0.2991203808192304 nat = 20 ntyp = 3 ecutwfc = 57.00000000 ecutrho = 320.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ir 192.2170 Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 191 0.00000000 0.00000000 0.00000000 1.0 0.01480292 -0.02365862 0.01480292 1.0 0.02960583 -0.04731725 0.02960583 1.0 0.04440875 -0.07097587 0.04440875 1.0 0.05921166 -0.09463449 0.05921166 1.0 0.07401458 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