! Pwscf input file created with ciftopw.py ! Compound: NbNO &control calculation = 'bands' prefix = 'NbNO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5109909026370012 celldm(2) = 0.9874826147426981 celldm(3) = 1.0317901847804489 celldm(4) = 0.1776000396369261 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 293 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01612903 1.0 0.00000000 0.00000000 0.03225806 1.0 0.00000000 0.00000000 0.04838710 1.0 0.00000000 0.00000000 0.06451613 1.0 0.00000000 0.00000000 0.08064516 1.0 0.00000000 0.00000000 0.09677419 1.0 0.00000000 0.00000000 0.11290323 1.0 0.00000000 0.00000000 0.12903226 1.0 0.00000000 0.00000000 0.14516129 1.0 0.00000000 0.00000000 0.16129032 1.0 0.00000000 0.00000000 0.17741935 1.0 0.00000000 0.00000000 0.19354839 1.0 0.00000000 0.00000000 0.20967742 1.0 0.00000000 0.00000000 0.22580645 1.0 0.00000000 0.00000000 0.24193548 1.0 0.00000000 0.00000000 0.25806452 1.0 0.00000000 0.00000000 0.27419355 1.0 0.00000000 0.00000000 0.29032258 1.0 0.00000000 0.00000000 0.30645161 1.0 0.00000000 0.00000000 0.32258065 1.0 0.00000000 0.00000000 0.33870968 1.0 0.00000000 0.00000000 0.35483871 1.0 0.00000000 0.00000000 0.37096774 1.0 0.00000000 0.00000000 0.38709677 1.0 0.00000000 0.00000000 0.40322581 1.0 0.00000000 0.00000000 0.41935484 1.0 0.00000000 0.00000000 0.43548387 1.0 0.00000000 0.00000000 0.45161290 1.0 0.00000000 0.00000000 0.46774194 1.0 0.00000000 0.00000000 0.48387097 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01530464 0.50284006 1.0 0.00000000 0.03060928 0.50568013 1.0 0.00000000 0.04591391 0.50852019 1.0 0.00000000 0.06121855 0.51136025 1.0 0.00000000 0.07652319 0.51420032 1.0 0.00000000 0.09182783 0.51704038 1.0 0.00000000 0.10713247 0.51988044 1.0 0.00000000 0.12243710 0.52272051 1.0 0.00000000 0.13774174 0.52556057 1.0 0.00000000 0.15304638 0.52840063 1.0 0.00000000 0.16835102 0.53124070 1.0 0.00000000 0.18365565 0.53408076 1.0 0.00000000 0.19896029 0.53692083 1.0 0.00000000 0.21426493 0.53976089 1.0 0.00000000 0.22956957 0.54260095 1.0 0.00000000 0.24487421 0.54544102 1.0 0.00000000 0.26017884 0.54828108 1.0 0.00000000 0.27548348 0.55112114 1.0 0.00000000 0.29078812 0.55396121 1.0 0.00000000 0.30609276 0.55680127 1.0 0.00000000 0.32139740 0.55964133 1.0 0.00000000 0.33670203 0.56248140 1.0 0.00000000 0.35200667 0.56532146 1.0 0.00000000 0.36731131 0.56816152 1.0 0.00000000 0.38261595 0.57100159 1.0 0.00000000 0.39792058 0.57384165 1.0 0.00000000 0.41322522 0.57668171 1.0 0.00000000 0.42852986 0.57952178 1.0 0.00000000 0.42852986 0.57952178 1.0 0.00000000 0.43746363 0.56958156 1.0 0.00000000 0.44639740 0.55964133 1.0 0.00000000 0.45533116 0.54970111 1.0 0.00000000 0.46426493 0.53976089 1.0 0.00000000 0.47319870 0.52982067 1.0 0.00000000 0.48213247 0.51988044 1.0 0.00000000 0.49106623 0.50994022 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01562500 0.50000000 0.50000000 1.0 0.03125000 0.50000000 0.50000000 1.0 0.04687500 0.50000000 0.50000000 1.0 0.06250000 0.50000000 0.50000000 1.0 0.07812500 0.50000000 0.50000000 1.0 0.09375000 0.50000000 0.50000000 1.0 0.10937500 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.14062500 0.50000000 0.50000000 1.0 0.15625000 0.50000000 0.50000000 1.0 0.17187500 0.50000000 0.50000000 1.0 0.18750000 0.50000000 0.50000000 1.0 0.20312500 0.50000000 0.50000000 1.0 0.21875000 0.50000000 0.50000000 1.0 0.23437500 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26562500 0.50000000 0.50000000 1.0 0.28125000 0.50000000 0.50000000 1.0 0.29687500 0.50000000 0.50000000 1.0 0.31250000 0.50000000 0.50000000 1.0 0.32812500 0.50000000 0.50000000 1.0 0.34375000 0.50000000 0.50000000 1.0 0.35937500 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.39062500 0.50000000 0.50000000 1.0 0.40625000 0.50000000 0.50000000 1.0 0.42187500 0.50000000 0.50000000 1.0 0.43750000 0.50000000 0.50000000 1.0 0.45312500 0.50000000 0.50000000 1.0 0.46875000 0.50000000 0.50000000 1.0 0.48437500 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50893377 0.49005978 1.0 0.50000000 0.51786753 0.48011956 1.0 0.50000000 0.52680130 0.47017933 1.0 0.50000000 0.53573507 0.46023911 1.0 0.50000000 0.54466884 0.45029889 1.0 0.50000000 0.55360260 0.44035867 1.0 0.50000000 0.56253637 0.43041844 1.0 0.50000000 0.57147014 0.42047822 1.0 0.50000000 0.57147014 0.42047822 1.0 0.50000000 0.56872129 0.40430598 1.0 0.50000000 0.56597244 0.38813374 1.0 0.50000000 0.56322359 0.37196150 1.0 0.50000000 0.56047473 0.35578926 1.0 0.50000000 0.55772588 0.33961703 1.0 0.50000000 0.55497703 0.32344479 1.0 0.50000000 0.55222818 0.30727255 1.0 0.50000000 0.54947933 0.29110031 1.0 0.50000000 0.54673048 0.27492807 1.0 0.50000000 0.54398162 0.25875583 1.0 0.50000000 0.54123277 0.24258359 1.0 0.50000000 0.53848392 0.22641135 1.0 0.50000000 0.53573507 0.21023911 1.0 0.50000000 0.53298622 0.19406687 1.0 0.50000000 0.53023737 0.17789463 1.0 0.50000000 0.52748852 0.16172239 1.0 0.50000000 0.52473966 0.14555015 1.0 0.50000000 0.52199081 0.12937791 1.0 0.50000000 0.51924196 0.11320568 1.0 0.50000000 0.51649311 0.09703344 1.0 0.50000000 0.51374426 0.08086120 1.0 0.50000000 0.51099541 0.06468896 1.0 0.50000000 0.50824655 0.04851672 1.0 0.50000000 0.50549770 0.03234448 1.0 0.50000000 0.50274885 0.01617224 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48437500 0.50000000 0.00000000 1.0 0.46875000 0.50000000 0.00000000 1.0 0.45312500 0.50000000 0.00000000 1.0 0.43750000 0.50000000 0.00000000 1.0 0.42187500 0.50000000 0.00000000 1.0 0.40625000 0.50000000 0.00000000 1.0 0.39062500 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.35937500 0.50000000 0.00000000 1.0 0.34375000 0.50000000 0.00000000 1.0 0.32812500 0.50000000 0.00000000 1.0 0.31250000 0.50000000 0.00000000 1.0 0.29687500 0.50000000 0.00000000 1.0 0.28125000 0.50000000 0.00000000 1.0 0.26562500 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23437500 0.50000000 0.00000000 1.0 0.21875000 0.50000000 0.00000000 1.0 0.20312500 0.50000000 0.00000000 1.0 0.18750000 0.50000000 0.00000000 1.0 0.17187500 0.50000000 0.00000000 1.0 0.15625000 0.50000000 0.00000000 1.0 0.14062500 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.10937500 0.50000000 0.00000000 1.0 0.09375000 0.50000000 0.00000000 1.0 0.07812500 0.50000000 0.00000000 1.0 0.06250000 0.50000000 0.00000000 1.0 0.04687500 0.50000000 0.00000000 1.0 0.03125000 0.50000000 0.00000000 1.0 0.01562500 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50274885 0.01617224 1.0 0.00000000 0.50549770 0.03234448 1.0 0.00000000 0.50824655 0.04851672 1.0 0.00000000 0.51099541 0.06468896 1.0 0.00000000 0.51374426 0.08086120 1.0 0.00000000 0.51649311 0.09703344 1.0 0.00000000 0.51924196 0.11320568 1.0 0.00000000 0.52199081 0.12937791 1.0 0.00000000 0.52473966 0.14555015 1.0 0.00000000 0.52748852 0.16172239 1.0 0.00000000 0.53023737 0.17789463 1.0 0.00000000 0.53298622 0.19406687 1.0 0.00000000 0.53573507 0.21023911 1.0 0.00000000 0.53848392 0.22641135 1.0 0.00000000 0.54123277 0.24258359 1.0 0.00000000 0.54398162 0.25875583 1.0 0.00000000 0.54673048 0.27492807 1.0 0.00000000 0.54947933 0.29110031 1.0 0.00000000 0.55222818 0.30727255 1.0 0.00000000 0.55497703 0.32344479 1.0 0.00000000 0.55772588 0.33961703 1.0 0.00000000 0.56047473 0.35578926 1.0 0.00000000 0.56322359 0.37196150 1.0 0.00000000 0.56597244 0.38813374 1.0 0.00000000 0.56872129 0.40430598 1.0 0.00000000 0.57147014 0.42047822 1.0 0.50000000 0.42852986 0.57952178 1.0 0.50000000 0.41322522 0.57668171 1.0 0.50000000 0.39792058 0.57384165 1.0 0.50000000 0.38261595 0.57100159 1.0 0.50000000 0.36731131 0.56816152 1.0 0.50000000 0.35200667 0.56532146 1.0 0.50000000 0.33670203 0.56248140 1.0 0.50000000 0.32139740 0.55964133 1.0 0.50000000 0.30609276 0.55680127 1.0 0.50000000 0.29078812 0.55396121 1.0 0.50000000 0.27548348 0.55112114 1.0 0.50000000 0.26017884 0.54828108 1.0 0.50000000 0.24487421 0.54544102 1.0 0.50000000 0.22956957 0.54260095 1.0 0.50000000 0.21426493 0.53976089 1.0 0.50000000 0.19896029 0.53692083 1.0 0.50000000 0.18365565 0.53408076 1.0 0.50000000 0.16835102 0.53124070 1.0 0.50000000 0.15304638 0.52840063 1.0 0.50000000 0.13774174 0.52556057 1.0 0.50000000 0.12243710 0.52272051 1.0 0.50000000 0.10713247 0.51988044 1.0 0.50000000 0.09182783 0.51704038 1.0 0.50000000 0.07652319 0.51420032 1.0 0.50000000 0.06121855 0.51136025 1.0 0.50000000 0.04591391 0.50852019 1.0 0.50000000 0.03060928 0.50568013 1.0 0.50000000 0.01530464 0.50284006 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48387097 1.0 0.50000000 0.00000000 0.46774194 1.0 0.50000000 0.00000000 0.45161290 1.0 0.50000000 0.00000000 0.43548387 1.0 0.50000000 0.00000000 0.41935484 1.0 0.50000000 0.00000000 0.40322581 1.0 0.50000000 0.00000000 0.38709677 1.0 0.50000000 0.00000000 0.37096774 1.0 0.50000000 0.00000000 0.35483871 1.0 0.50000000 0.00000000 0.33870968 1.0 0.50000000 0.00000000 0.32258065 1.0 0.50000000 0.00000000 0.30645161 1.0 0.50000000 0.00000000 0.29032258 1.0 0.50000000 0.00000000 0.27419355 1.0 0.50000000 0.00000000 0.25806452 1.0 0.50000000 0.00000000 0.24193548 1.0 0.50000000 0.00000000 0.22580645 1.0 0.50000000 0.00000000 0.20967742 1.0 0.50000000 0.00000000 0.19354839 1.0 0.50000000 0.00000000 0.17741935 1.0 0.50000000 0.00000000 0.16129032 1.0 0.50000000 0.00000000 0.14516129 1.0 0.50000000 0.00000000 0.12903226 1.0 0.50000000 0.00000000 0.11290323 1.0 0.50000000 0.00000000 0.09677419 1.0 0.50000000 0.00000000 0.08064516 1.0 0.50000000 0.00000000 0.06451613 1.0 0.50000000 0.00000000 0.04838710 1.0 0.50000000 0.00000000 0.03225806 1.0 0.50000000 0.00000000 0.01612903 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01562500 0.00000000 0.50000000 1.0 0.03125000 0.00000000 0.50000000 1.0 0.04687500 0.00000000 0.50000000 1.0 0.06250000 0.00000000 0.50000000 1.0 0.07812500 0.00000000 0.50000000 1.0 0.09375000 0.00000000 0.50000000 1.0 0.10937500 0.00000000 0.50000000 1.0 0.12500000 0.00000000 0.50000000 1.0 0.14062500 0.00000000 0.50000000 1.0 0.15625000 0.00000000 0.50000000 1.0 0.17187500 0.00000000 0.50000000 1.0 0.18750000 0.00000000 0.50000000 1.0 0.20312500 0.00000000 0.50000000 1.0 0.21875000 0.00000000 0.50000000 1.0 0.23437500 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26562500 0.00000000 0.50000000 1.0 0.28125000 0.00000000 0.50000000 1.0 0.29687500 0.00000000 0.50000000 1.0 0.31250000 0.00000000 0.50000000 1.0 0.32812500 0.00000000 0.50000000 1.0 0.34375000 0.00000000 0.50000000 1.0 0.35937500 0.00000000 0.50000000 1.0 0.37500000 0.00000000 0.50000000 1.0 0.39062500 0.00000000 0.50000000 1.0 0.40625000 0.00000000 0.50000000 1.0 0.42187500 0.00000000 0.50000000 1.0 0.43750000 0.00000000 0.50000000 1.0 0.45312500 0.00000000 0.50000000 1.0 0.46875000 0.00000000 0.50000000 1.0 0.48437500 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0