! Pwscf input file created with ciftopw.py ! Compound: Te6IrBr3 &control calculation = 'bands' prefix = 'Te6IrBr3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.1187716502387914 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3030312614789825 celldm(5) = -0.3030312614789825 celldm(6) = -0.3030312614789825 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 Br 79.9040 Br.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 186 0.00000000 0.00000000 0.00000000 1.0 0.01475849 -0.02370305 0.01475849 1.0 0.02951697 -0.04740610 0.02951697 1.0 0.04427546 -0.07110916 0.04427546 1.0 0.05903395 -0.09481221 0.05903395 1.0 0.07379243 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1.0 0.34496086 0.01162753 0.34496086 1.0 0.33634758 0.04005128 0.33634758 1.0 0.32773429 0.06847503 0.32773429 1.0 0.31912101 0.09689879 0.31912101 1.0 0.31050772 0.12532254 0.31050772 1.0 0.30189444 0.15374629 0.30189444 1.0 0.29328115 0.18217004 0.29328115 1.0 0.28466787 0.21059379 0.28466787 1.0 0.27605458 0.23901754 0.27605458 1.0 0.26744130 0.26744130 0.26744130 1.0 0.26744130 0.26744130 0.26744130 1.0 0.25715509 0.25715509 0.25715509 1.0 0.24686889 0.24686889 0.24686889 1.0 0.23658268 0.23658268 0.23658268 1.0 0.22629648 0.22629648 0.22629648 1.0 0.21601028 0.21601028 0.21601028 1.0 0.20572407 0.20572407 0.20572407 1.0 0.19543787 0.19543787 0.19543787 1.0 0.18515167 0.18515167 0.18515167 1.0 0.17486546 0.17486546 0.17486546 1.0 0.16457926 0.16457926 0.16457926 1.0 0.15429306 0.15429306 0.15429306 1.0 0.14400685 0.14400685 0.14400685 1.0 0.13372065 0.13372065 0.13372065 1.0 0.12343444 0.12343444 0.12343444 1.0 0.11314824 0.11314824 0.11314824 1.0 0.10286204 0.10286204 0.10286204 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