! Pwscf input file created with ciftopw.py ! Compound: Te6IrI3 &control calculation = 'bands' prefix = 'Te6IrI3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.8084493466711749 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3138510626668291 celldm(5) = -0.3138510626668291 celldm(6) = -0.3138510626668291 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.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 179 0.00000000 0.00000000 0.00000000 1.0 0.01522243 -0.02477757 0.01522243 1.0 0.03044485 -0.04955515 0.03044485 1.0 0.04566728 -0.07433272 0.04566728 1.0 0.06088970 -0.09911030 0.06088970 1.0 0.07611213 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