! Pwscf input file created with ciftopw.py ! Compound: NbIr &control calculation = 'bands' prefix = 'NbIr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.3346964669470003 celldm(2) = 1.7066950053134959 celldm(3) = 4.8243003896563934 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 2 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 Nb 92.9064 Nb.rel-pbe-spn-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 416 0.00000000 0.00000000 0.00000000 1.0 0.00892857 -0.00000000 0.00000000 1.0 0.01785714 -0.00000000 0.00000000 1.0 0.02678571 0.00000000 0.00000000 1.0 0.03571429 -0.00000000 0.00000000 1.0 0.04464286 0.00000000 0.00000000 1.0 0.05357143 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07142857 -0.00000000 0.00000000 1.0 0.08035714 0.00000000 0.00000000 1.0 0.08928571 0.00000000 0.00000000 1.0 0.09821429 0.00000000 0.00000000 1.0 0.10714286 0.00000000 0.00000000 1.0 0.11607143 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13392857 0.00000000 0.00000000 1.0 0.14285714 -0.00000000 0.00000000 1.0 0.15178571 0.00000000 0.00000000 1.0 0.16071429 0.00000000 0.00000000 1.0 0.16964286 0.00000000 0.00000000 1.0 0.17857143 0.00000000 0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.19642857 0.00000000 0.00000000 1.0 0.20535714 0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.22321429 0.00000000 0.00000000 1.0 0.23214286 0.00000000 0.00000000 1.0 0.24107143 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.25892857 0.00000000 0.00000000 1.0 0.26785714 0.00000000 0.00000000 1.0 0.27678571 0.00000000 0.00000000 1.0 0.28571429 -0.00000000 0.00000000 1.0 0.29464286 0.00000000 0.00000000 1.0 0.30357143 0.00000000 0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.32142857 0.00000000 0.00000000 1.0 0.33035714 0.00000000 0.00000000 1.0 0.33928571 0.00000000 0.00000000 1.0 0.34821429 -0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.36607143 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.38392857 0.00000000 0.00000000 1.0 0.39285714 0.00000000 0.00000000 1.0 0.40178571 -0.00000000 0.00000000 1.0 0.41071429 0.00000000 0.00000000 1.0 0.41964286 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.44642857 0.00000000 0.00000000 1.0 0.45535714 0.00000000 0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.47321429 0.00000000 0.00000000 1.0 0.48214286 0.00000000 0.00000000 1.0 0.49107143 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01515152 0.00000000 1.0 0.50000000 0.03030303 0.00000000 1.0 0.50000000 0.04545455 0.00000000 1.0 0.50000000 0.06060606 0.00000000 1.0 0.50000000 0.07575758 0.00000000 1.0 0.50000000 0.09090909 0.00000000 1.0 0.50000000 0.10606061 0.00000000 1.0 0.50000000 0.12121212 0.00000000 1.0 0.50000000 0.13636364 0.00000000 1.0 0.50000000 0.15151515 0.00000000 1.0 0.50000000 0.16666667 0.00000000 1.0 0.50000000 0.18181818 0.00000000 1.0 0.50000000 0.19696970 0.00000000 1.0 0.50000000 0.21212121 0.00000000 1.0 0.50000000 0.22727273 0.00000000 1.0 0.50000000 0.24242424 0.00000000 1.0 0.50000000 0.25757576 0.00000000 1.0 0.50000000 0.27272727 0.00000000 1.0 0.50000000 0.28787879 0.00000000 1.0 0.50000000 0.30303030 0.00000000 1.0 0.50000000 0.31818182 0.00000000 1.0 0.50000000 0.33333333 0.00000000 1.0 0.50000000 0.34848485 0.00000000 1.0 0.50000000 0.36363636 0.00000000 1.0 0.50000000 0.37878788 0.00000000 1.0 0.50000000 0.39393939 0.00000000 1.0 0.50000000 0.40909091 0.00000000 1.0 0.50000000 0.42424242 0.00000000 1.0 0.50000000 0.43939394 0.00000000 1.0 0.50000000 0.45454545 0.00000000 1.0 0.50000000 0.46969697 0.00000000 1.0 0.50000000 0.48484848 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.49107143 0.50000000 0.00000000 1.0 0.48214286 0.50000000 0.00000000 1.0 0.47321429 0.50000000 0.00000000 1.0 0.46428571 0.50000000 0.00000000 1.0 0.45535714 0.50000000 0.00000000 1.0 0.44642857 0.50000000 0.00000000 1.0 0.43750000 0.50000000 0.00000000 1.0 0.42857143 0.50000000 0.00000000 1.0 0.41964286 0.50000000 0.00000000 1.0 0.41071429 0.50000000 0.00000000 1.0 0.40178571 0.50000000 0.00000000 1.0 0.39285714 0.50000000 0.00000000 1.0 0.38392857 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.36607143 0.50000000 0.00000000 1.0 0.35714286 0.50000000 0.00000000 1.0 0.34821429 0.50000000 0.00000000 1.0 0.33928571 0.50000000 0.00000000 1.0 0.33035714 0.50000000 0.00000000 1.0 0.32142857 0.50000000 0.00000000 1.0 0.31250000 0.50000000 0.00000000 1.0 0.30357143 0.50000000 0.00000000 1.0 0.29464286 0.50000000 0.00000000 1.0 0.28571429 0.50000000 0.00000000 1.0 0.27678571 0.50000000 0.00000000 1.0 0.26785714 0.50000000 0.00000000 1.0 0.25892857 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.24107143 0.50000000 0.00000000 1.0 0.23214286 0.50000000 0.00000000 1.0 0.22321429 0.50000000 0.00000000 1.0 0.21428571 0.50000000 0.00000000 1.0 0.20535714 0.50000000 0.00000000 1.0 0.19642857 0.50000000 0.00000000 1.0 0.18750000 0.50000000 0.00000000 1.0 0.17857143 0.50000000 0.00000000 1.0 0.16964286 0.50000000 0.00000000 1.0 0.16071429 0.50000000 0.00000000 1.0 0.15178571 0.50000000 0.00000000 1.0 0.14285714 0.50000000 0.00000000 1.0 0.13392857 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.11607143 0.50000000 0.00000000 1.0 0.10714286 0.50000000 0.00000000 1.0 0.09821429 0.50000000 0.00000000 1.0 0.08928571 0.50000000 0.00000000 1.0 0.08035714 0.50000000 0.00000000 1.0 0.07142857 0.50000000 0.00000000 1.0 0.06250000 0.50000000 0.00000000 1.0 0.05357143 0.50000000 0.00000000 1.0 0.04464286 0.50000000 0.00000000 1.0 0.03571429 0.50000000 0.00000000 1.0 0.02678571 0.50000000 0.00000000 1.0 0.01785714 0.50000000 0.00000000 1.0 0.00892857 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48484848 0.00000000 1.0 0.00000000 0.46969697 0.00000000 1.0 0.00000000 0.45454545 0.00000000 1.0 0.00000000 0.43939394 0.00000000 1.0 0.00000000 0.42424242 0.00000000 1.0 0.00000000 0.40909091 0.00000000 1.0 0.00000000 0.39393939 0.00000000 1.0 0.00000000 0.37878788 0.00000000 1.0 0.00000000 0.36363636 0.00000000 1.0 0.00000000 0.34848485 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.31818182 0.00000000 1.0 0.00000000 0.30303030 0.00000000 1.0 0.00000000 0.28787879 0.00000000 1.0 0.00000000 0.27272727 0.00000000 1.0 0.00000000 0.25757576 0.00000000 1.0 0.00000000 0.24242424 0.00000000 1.0 0.00000000 0.22727273 0.00000000 1.0 0.00000000 0.21212121 0.00000000 1.0 0.00000000 0.19696970 0.00000000 1.0 0.00000000 0.18181818 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.15151515 0.00000000 1.0 0.00000000 0.13636364 0.00000000 1.0 0.00000000 0.12121212 0.00000000 1.0 0.00000000 0.10606061 0.00000000 1.0 0.00000000 0.09090909 0.00000000 1.0 0.00000000 0.07575758 0.00000000 1.0 0.00000000 0.06060606 0.00000000 1.0 0.00000000 0.04545455 0.00000000 1.0 0.00000000 0.03030303 0.00000000 1.0 0.00000000 0.01515152 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.08333333 1.0 -0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.20833333 1.0 -0.00000000 0.00000000 0.25000000 1.0 -0.00000000 -0.00000000 0.29166667 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.37500000 1.0 -0.00000000 0.00000000 0.41666667 1.0 -0.00000000 0.00000000 0.45833333 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.00892857 0.00000000 0.50000000 1.0 0.01785714 -0.00000000 0.50000000 1.0 0.02678571 -0.00000000 0.50000000 1.0 0.03571429 -0.00000000 0.50000000 1.0 0.04464286 -0.00000000 0.50000000 1.0 0.05357143 0.00000000 0.50000000 1.0 0.06250000 -0.00000000 0.50000000 1.0 0.07142857 -0.00000000 0.50000000 1.0 0.08035714 0.00000000 0.50000000 1.0 0.08928571 0.00000000 0.50000000 1.0 0.09821429 -0.00000000 0.50000000 1.0 0.10714286 -0.00000000 0.50000000 1.0 0.11607143 0.00000000 0.50000000 1.0 0.12500000 0.00000000 0.50000000 1.0 0.13392857 0.00000000 0.50000000 1.0 0.14285714 0.00000000 0.50000000 1.0 0.15178571 0.00000000 0.50000000 1.0 0.16071429 0.00000000 0.50000000 1.0 0.16964286 0.00000000 0.50000000 1.0 0.17857143 0.00000000 0.50000000 1.0 0.18750000 0.00000000 0.50000000 1.0 0.19642857 0.00000000 0.50000000 1.0 0.20535714 0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.22321429 0.00000000 0.50000000 1.0 0.23214286 0.00000000 0.50000000 1.0 0.24107143 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.25892857 0.00000000 0.50000000 1.0 0.26785714 0.00000000 0.50000000 1.0 0.27678571 0.00000000 0.50000000 1.0 0.28571429 -0.00000000 0.50000000 1.0 0.29464286 0.00000000 0.50000000 1.0 0.30357143 -0.00000000 0.50000000 1.0 0.31250000 0.00000000 0.50000000 1.0 0.32142857 0.00000000 0.50000000 1.0 0.33035714 0.00000000 0.50000000 1.0 0.33928571 0.00000000 0.50000000 1.0 0.34821429 -0.00000000 0.50000000 1.0 0.35714286 -0.00000000 0.50000000 1.0 0.36607143 0.00000000 0.50000000 1.0 0.37500000 -0.00000000 0.50000000 1.0 0.38392857 -0.00000000 0.50000000 1.0 0.39285714 -0.00000000 0.50000000 1.0 0.40178571 -0.00000000 0.50000000 1.0 0.41071429 0.00000000 0.50000000 1.0 0.41964286 0.00000000 0.50000000 1.0 0.42857143 0.00000000 0.50000000 1.0 0.43750000 -0.00000000 0.50000000 1.0 0.44642857 0.00000000 0.50000000 1.0 0.45535714 0.00000000 0.50000000 1.0 0.46428571 0.00000000 0.50000000 1.0 0.47321429 0.00000000 0.50000000 1.0 0.48214286 0.00000000 0.50000000 1.0 0.49107143 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.01515152 0.50000000 1.0 0.50000000 0.03030303 0.50000000 1.0 0.50000000 0.04545455 0.50000000 1.0 0.50000000 0.06060606 0.50000000 1.0 0.50000000 0.07575758 0.50000000 1.0 0.50000000 0.09090909 0.50000000 1.0 0.50000000 0.10606061 0.50000000 1.0 0.50000000 0.12121212 0.50000000 1.0 0.50000000 0.13636364 0.50000000 1.0 0.50000000 0.15151515 0.50000000 1.0 0.50000000 0.16666667 0.50000000 1.0 0.50000000 0.18181818 0.50000000 1.0 0.50000000 0.19696970 0.50000000 1.0 0.50000000 0.21212121 0.50000000 1.0 0.50000000 0.22727273 0.50000000 1.0 0.50000000 0.24242424 0.50000000 1.0 0.50000000 0.25757576 0.50000000 1.0 0.50000000 0.27272727 0.50000000 1.0 0.50000000 0.28787879 0.50000000 1.0 0.50000000 0.30303030 0.50000000 1.0 0.50000000 0.31818182 0.50000000 1.0 0.50000000 0.33333333 0.50000000 1.0 0.50000000 0.34848485 0.50000000 1.0 0.50000000 0.36363636 0.50000000 1.0 0.50000000 0.37878788 0.50000000 1.0 0.50000000 0.39393939 0.50000000 1.0 0.50000000 0.40909091 0.50000000 1.0 0.50000000 0.42424242 0.50000000 1.0 0.50000000 0.43939394 0.50000000 1.0 0.50000000 0.45454545 0.50000000 1.0 0.50000000 0.46969697 0.50000000 1.0 0.50000000 0.48484848 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49107143 0.50000000 0.50000000 1.0 0.48214286 0.50000000 0.50000000 1.0 0.47321429 0.50000000 0.50000000 1.0 0.46428571 0.50000000 0.50000000 1.0 0.45535714 0.50000000 0.50000000 1.0 0.44642857 0.50000000 0.50000000 1.0 0.43750000 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.41964286 0.50000000 0.50000000 1.0 0.41071429 0.50000000 0.50000000 1.0 0.40178571 0.50000000 0.50000000 1.0 0.39285714 0.50000000 0.50000000 1.0 0.38392857 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.36607143 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.34821429 0.50000000 0.50000000 1.0 0.33928571 0.50000000 0.50000000 1.0 0.33035714 0.50000000 0.50000000 1.0 0.32142857 0.50000000 0.50000000 1.0 0.31250000 0.50000000 0.50000000 1.0 0.30357143 0.50000000 0.50000000 1.0 0.29464286 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.27678571 0.50000000 0.50000000 1.0 0.26785714 0.50000000 0.50000000 1.0 0.25892857 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.24107143 0.50000000 0.50000000 1.0 0.23214286 0.50000000 0.50000000 1.0 0.22321429 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.20535714 0.50000000 0.50000000 1.0 0.19642857 0.50000000 0.50000000 1.0 0.18750000 0.50000000 0.50000000 1.0 0.17857143 0.50000000 0.50000000 1.0 0.16964286 0.50000000 0.50000000 1.0 0.16071429 0.50000000 0.50000000 1.0 0.15178571 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.13392857 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.11607143 0.50000000 0.50000000 1.0 0.10714286 0.50000000 0.50000000 1.0 0.09821429 0.50000000 0.50000000 1.0 0.08928571 0.50000000 0.50000000 1.0 0.08035714 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.06250000 0.50000000 0.50000000 1.0 0.05357143 0.50000000 0.50000000 1.0 0.04464286 0.50000000 0.50000000 1.0 0.03571429 0.50000000 0.50000000 1.0 0.02678571 0.50000000 0.50000000 1.0 0.01785714 0.50000000 0.50000000 1.0 0.00892857 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.48484848 0.50000000 1.0 -0.00000000 0.46969697 0.50000000 1.0 -0.00000000 0.45454545 0.50000000 1.0 -0.00000000 0.43939394 0.50000000 1.0 -0.00000000 0.42424242 0.50000000 1.0 -0.00000000 0.40909091 0.50000000 1.0 -0.00000000 0.39393939 0.50000000 1.0 -0.00000000 0.37878788 0.50000000 1.0 -0.00000000 0.36363636 0.50000000 1.0 -0.00000000 0.34848485 0.50000000 1.0 -0.00000000 0.33333333 0.50000000 1.0 -0.00000000 0.31818182 0.50000000 1.0 -0.00000000 0.30303030 0.50000000 1.0 -0.00000000 0.28787879 0.50000000 1.0 -0.00000000 0.27272727 0.50000000 1.0 -0.00000000 0.25757576 0.50000000 1.0 -0.00000000 0.24242424 0.50000000 1.0 -0.00000000 0.22727273 0.50000000 1.0 -0.00000000 0.21212121 0.50000000 1.0 -0.00000000 0.19696970 0.50000000 1.0 -0.00000000 0.18181818 0.50000000 1.0 -0.00000000 0.16666667 0.50000000 1.0 -0.00000000 0.15151515 0.50000000 1.0 -0.00000000 0.13636364 0.50000000 1.0 -0.00000000 0.12121212 0.50000000 1.0 -0.00000000 0.10606061 0.50000000 1.0 -0.00000000 0.09090909 0.50000000 1.0 -0.00000000 0.07575758 0.50000000 1.0 -0.00000000 0.06060606 0.50000000 1.0 -0.00000000 0.04545455 0.50000000 1.0 -0.00000000 0.03030303 0.50000000 1.0 -0.00000000 0.01515152 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.04166667 1.0 0.00000000 0.50000000 0.08333333 1.0 -0.00000000 0.50000000 0.12500000 1.0 0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.20833333 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.29166667 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.37500000 1.0 -0.00000000 0.50000000 0.41666667 1.0 -0.00000000 0.50000000 0.45833333 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.45833333 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 -0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.29166667 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 -0.00000000 0.20833333 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 -0.00000000 0.08333333 1.0 0.50000000 -0.00000000 0.04166667 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.04166667 1.0 0.50000000 0.50000000 0.08333333 1.0 0.50000000 0.50000000 0.12500000 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.20833333 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.29166667 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.37500000 1.0 0.50000000 0.50000000 0.41666667 1.0 0.50000000 0.50000000 0.45833333 1.0 0.50000000 0.50000000 0.50000000 1.0