! Pwscf input file created with ciftopw.py ! Compound: NaIO2 &control calculation = 'bands' prefix = 'NaIO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3280040294051680 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7153001844458042 celldm(5) = -0.7153001844458042 celldm(6) = 0.4306003688916085 nat = 8 ntyp = 3 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 282 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01190476 1.0 -0.00000000 -0.00000000 0.02380952 1.0 -0.00000000 -0.00000000 0.03571429 1.0 -0.00000000 -0.00000000 0.04761905 1.0 -0.00000000 -0.00000000 0.05952381 1.0 -0.00000000 -0.00000000 0.07142857 1.0 -0.00000000 -0.00000000 0.08333333 1.0 -0.00000000 -0.00000000 0.09523810 1.0 -0.00000000 -0.00000000 0.10714286 1.0 -0.00000000 -0.00000000 0.11904762 1.0 -0.00000000 -0.00000000 0.13095238 1.0 -0.00000000 -0.00000000 0.14285714 1.0 -0.00000000 -0.00000000 0.15476190 1.0 -0.00000000 -0.00000000 0.16666667 1.0 -0.00000000 -0.00000000 0.17857143 1.0 -0.00000000 -0.00000000 0.19047619 1.0 -0.00000000 -0.00000000 0.20238095 1.0 -0.00000000 -0.00000000 0.21428571 1.0 -0.00000000 -0.00000000 0.22619048 1.0 -0.00000000 -0.00000000 0.23809524 1.0 -0.00000000 -0.00000000 0.25000000 1.0 -0.00000000 -0.00000000 0.26190476 1.0 -0.00000000 -0.00000000 0.27380952 1.0 -0.00000000 -0.00000000 0.28571429 1.0 -0.00000000 -0.00000000 0.29761905 1.0 -0.00000000 -0.00000000 0.30952381 1.0 -0.00000000 -0.00000000 0.32142857 1.0 -0.00000000 -0.00000000 0.33333333 1.0 -0.00000000 -0.00000000 0.34523810 1.0 -0.00000000 -0.00000000 0.35714286 1.0 -0.00000000 -0.00000000 0.36904762 1.0 -0.00000000 -0.00000000 0.38095238 1.0 -0.00000000 -0.00000000 0.39285714 1.0 -0.00000000 -0.00000000 0.40476190 1.0 -0.00000000 -0.00000000 0.41666667 1.0 -0.00000000 -0.00000000 0.42857143 1.0 -0.00000000 -0.00000000 0.44047619 1.0 -0.00000000 -0.00000000 0.45238095 1.0 -0.00000000 -0.00000000 0.46428571 1.0 -0.00000000 -0.00000000 0.47619048 1.0 -0.00000000 -0.00000000 0.48809524 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.01105596 0.01105596 0.50000000 1.0 -0.02211191 0.02211191 0.50000000 1.0 -0.03316787 0.03316787 0.50000000 1.0 -0.04422383 0.04422383 0.50000000 1.0 -0.05527979 0.05527979 0.50000000 1.0 -0.06633574 0.06633574 0.50000000 1.0 -0.07739170 0.07739170 0.50000000 1.0 -0.08844766 0.08844766 0.50000000 1.0 -0.09950361 0.09950361 0.50000000 1.0 -0.09950361 0.09950361 0.50000000 1.0 -0.10784729 0.10784729 0.49165633 1.0 -0.11619096 0.11619096 0.48331265 1.0 -0.12453464 0.12453464 0.47496898 1.0 -0.13287831 0.13287831 0.46662530 1.0 -0.14122199 0.14122199 0.45828163 1.0 -0.14956566 0.14956566 0.44993795 1.0 -0.15790934 0.15790934 0.44159428 1.0 -0.16625301 0.16625301 0.43325060 1.0 -0.17459669 0.17459669 0.42490693 1.0 -0.18294036 0.18294036 0.41656325 1.0 -0.19128404 0.19128404 0.40821958 1.0 -0.19962771 0.19962771 0.39987590 1.0 -0.20797139 0.20797139 0.39153223 1.0 -0.21631506 0.21631506 0.38318855 1.0 -0.22465874 0.22465874 0.37484488 1.0 -0.23300241 0.23300241 0.36650120 1.0 -0.24134608 0.24134608 0.35815753 1.0 -0.24968976 0.24968976 0.34981386 1.0 -0.25803343 0.25803343 0.34147018 1.0 -0.26637711 0.26637711 0.33312651 1.0 -0.27472078 0.27472078 0.32478283 1.0 -0.28306446 0.28306446 0.31643916 1.0 -0.29140813 0.29140813 0.30809548 1.0 -0.29975181 0.29975181 0.29975181 1.0 -0.29975181 0.29975181 0.29975181 1.0 -0.29142537 0.29142537 0.29142537 1.0 -0.28309893 0.28309893 0.28309893 1.0 -0.27477249 0.27477249 0.27477249 1.0 -0.26644605 0.26644605 0.26644605 1.0 -0.25811961 0.25811961 0.25811961 1.0 -0.24979317 0.24979317 0.24979317 1.0 -0.24146673 0.24146673 0.24146673 1.0 -0.23314029 0.23314029 0.23314029 1.0 -0.22481386 0.22481386 0.22481386 1.0 -0.21648742 0.21648742 0.21648742 1.0 -0.20816098 0.20816098 0.20816098 1.0 -0.19983454 0.19983454 0.19983454 1.0 -0.19150810 0.19150810 0.19150810 1.0 -0.18318166 0.18318166 0.18318166 1.0 -0.17485522 0.17485522 0.17485522 1.0 -0.16652878 0.16652878 0.16652878 1.0 -0.15820234 0.15820234 0.15820234 1.0 -0.14987590 0.14987590 0.14987590 1.0 -0.14154946 0.14154946 0.14154946 1.0 -0.13322303 0.13322303 0.13322303 1.0 -0.12489659 0.12489659 0.12489659 1.0 -0.11657015 0.11657015 0.11657015 1.0 -0.10824371 0.10824371 0.10824371 1.0 -0.09991727 0.09991727 0.09991727 1.0 -0.09159083 0.09159083 0.09159083 1.0 -0.08326439 0.08326439 0.08326439 1.0 -0.07493795 0.07493795 0.07493795 1.0 -0.06661151 0.06661151 0.06661151 1.0 -0.05828507 0.05828507 0.05828507 1.0 -0.04995863 0.04995863 0.04995863 1.0 -0.04163220 0.04163220 0.04163220 1.0 -0.03330576 0.03330576 0.03330576 1.0 -0.02497932 0.02497932 0.02497932 1.0 -0.01665288 0.01665288 0.01665288 1.0 -0.00832644 0.00832644 0.00832644 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.01851852 -0.01851852 1.0 0.03703704 0.03703704 -0.03703704 1.0 0.05555556 0.05555556 -0.05555556 1.0 0.07407407 0.07407407 -0.07407407 1.0 0.09259259 0.09259259 -0.09259259 1.0 0.11111111 0.11111111 -0.11111111 1.0 0.12962963 0.12962963 -0.12962963 1.0 0.14814815 0.14814815 -0.14814815 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.18518519 0.18518519 -0.18518519 1.0 0.20370370 0.20370370 -0.20370370 1.0 0.22222222 0.22222222 -0.22222222 1.0 0.24074074 0.24074074 -0.24074074 1.0 0.25925926 0.25925926 -0.25925926 1.0 0.27777778 0.27777778 -0.27777778 1.0 0.29629630 0.29629630 -0.29629630 1.0 0.31481481 0.31481481 -0.31481481 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.35185185 0.35185185 -0.35185185 1.0 0.37037037 0.37037037 -0.37037037 1.0 0.38888889 0.38888889 -0.38888889 1.0 0.40740741 0.40740741 -0.40740741 1.0 0.42592593 0.42592593 -0.42592593 1.0 0.44444444 0.44444444 -0.44444444 1.0 0.46296296 0.46296296 -0.46296296 1.0 0.48148148 0.48148148 -0.48148148 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49165633 0.50834367 -0.49165633 1.0 0.48331265 0.51668735 -0.48331265 1.0 0.47496898 0.52503102 -0.47496898 1.0 0.46662530 0.53337470 -0.46662530 1.0 0.45828163 0.54171837 -0.45828163 1.0 0.44993795 0.55006205 -0.44993795 1.0 0.44159428 0.55840572 -0.44159428 1.0 0.43325060 0.56674940 -0.43325060 1.0 0.42490693 0.57509307 -0.42490693 1.0 0.41656325 0.58343675 -0.41656325 1.0 0.40821958 0.59178042 -0.40821958 1.0 0.39987590 0.60012410 -0.39987590 1.0 0.39153223 0.60846777 -0.39153223 1.0 0.38318855 0.61681145 -0.38318855 1.0 0.37484488 0.62515512 -0.37484488 1.0 0.36650120 0.63349880 -0.36650120 1.0 0.35815753 0.64184247 -0.35815753 1.0 0.34981386 0.65018614 -0.34981386 1.0 0.34147018 0.65852982 -0.34147018 1.0 0.33312651 0.66687349 -0.33312651 1.0 0.32478283 0.67521717 -0.32478283 1.0 0.31643916 0.68356084 -0.31643916 1.0 0.30809548 0.69190452 -0.30809548 1.0 0.29975181 0.70024819 -0.29975181 1.0 0.29975181 0.70024819 -0.29975181 1.0 0.27976835 0.68689831 -0.27976835 1.0 0.25978490 0.67354843 -0.25978490 1.0 0.23980145 0.66019855 -0.23980145 1.0 0.21981799 0.64684867 -0.21981799 1.0 0.19983454 0.63349880 -0.19983454 1.0 0.17985108 0.62014892 -0.17985108 1.0 0.15986763 0.60679904 -0.15986763 1.0 0.13988418 0.59344916 -0.13988418 1.0 0.11990072 0.58009928 -0.11990072 1.0 0.09991727 0.56674940 -0.09991727 1.0 0.07993382 0.55339952 -0.07993382 1.0 0.05995036 0.54004964 -0.05995036 1.0 0.03996691 0.52669976 -0.03996691 1.0 0.01998345 0.51334988 -0.01998345 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00833333 0.49166667 0.00833333 1.0 0.01666667 0.48333333 0.01666667 1.0 0.02500000 0.47500000 0.02500000 1.0 0.03333333 0.46666667 0.03333333 1.0 0.04166667 0.45833333 0.04166667 1.0 0.05000000 0.45000000 0.05000000 1.0 0.05833333 0.44166667 0.05833333 1.0 0.06666667 0.43333333 0.06666667 1.0 0.07500000 0.42500000 0.07500000 1.0 0.08333333 0.41666667 0.08333333 1.0 0.09166667 0.40833333 0.09166667 1.0 0.10000000 0.40000000 0.10000000 1.0 0.10833333 0.39166667 0.10833333 1.0 0.11666667 0.38333333 0.11666667 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13333333 0.36666667 0.13333333 1.0 0.14166667 0.35833333 0.14166667 1.0 0.15000000 0.35000000 0.15000000 1.0 0.15833333 0.34166667 0.15833333 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17500000 0.32500000 0.17500000 1.0 0.18333333 0.31666667 0.18333333 1.0 0.19166667 0.30833333 0.19166667 1.0 0.20000000 0.30000000 0.20000000 1.0 0.20833333 0.29166667 0.20833333 1.0 0.21666667 0.28333333 0.21666667 1.0 0.22500000 0.27500000 0.22500000 1.0 0.23333333 0.26666667 0.23333333 1.0 0.24166667 0.25833333 0.24166667 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26562500 0.26562500 0.22815602 1.0 0.28125000 0.28125000 0.20631205 1.0 0.29687500 0.29687500 0.18446807 1.0 0.31250000 0.31250000 0.16262410 1.0 0.32812500 0.32812500 0.14078012 1.0 0.34375000 0.34375000 0.11893614 1.0 0.35937500 0.35937500 0.09709217 1.0 0.37500000 0.37500000 0.07524819 1.0 0.39062500 0.39062500 0.05340422 1.0 0.40625000 0.40625000 0.03156024 1.0 0.42187500 0.42187500 0.00971626 1.0 0.43750000 0.43750000 -0.01212771 1.0 0.45312500 0.45312500 -0.03397169 1.0 0.46875000 0.46875000 -0.05581566 1.0 0.48437500 0.48437500 -0.07765964 1.0 0.50000000 0.50000000 -0.09950361 1.0 0.50000000 0.50000000 -0.09950361 1.0 0.50000000 0.50000000 -0.11128292 1.0 0.50000000 0.50000000 -0.12306223 1.0 0.50000000 0.50000000 -0.13484153 1.0 0.50000000 0.50000000 -0.14662084 1.0 0.50000000 0.50000000 -0.15840014 1.0 0.50000000 0.50000000 -0.17017945 1.0 0.50000000 0.50000000 -0.18195875 1.0 0.50000000 0.50000000 -0.19373806 1.0 0.50000000 0.50000000 -0.20551736 1.0 0.50000000 0.50000000 -0.21729667 1.0 0.50000000 0.50000000 -0.22907597 1.0 0.50000000 0.50000000 -0.24085528 1.0 0.50000000 0.50000000 -0.25263459 1.0 0.50000000 0.50000000 -0.26441389 1.0 0.50000000 0.50000000 -0.27619320 1.0 0.50000000 0.50000000 -0.28797250 1.0 0.50000000 0.50000000 -0.29975181 1.0 0.50000000 0.50000000 -0.31153111 1.0 0.50000000 0.50000000 -0.32331042 1.0 0.50000000 0.50000000 -0.33508972 1.0 0.50000000 0.50000000 -0.34686903 1.0 0.50000000 0.50000000 -0.35864833 1.0 0.50000000 0.50000000 -0.37042764 1.0 0.50000000 0.50000000 -0.38220695 1.0 0.50000000 0.50000000 -0.39398625 1.0 0.50000000 0.50000000 -0.40576556 1.0 0.50000000 0.50000000 -0.41754486 1.0 0.50000000 0.50000000 -0.42932417 1.0 0.50000000 0.50000000 -0.44110347 1.0 0.50000000 0.50000000 -0.45288278 1.0 0.50000000 0.50000000 -0.46466208 1.0 0.50000000 0.50000000 -0.47644139 1.0 0.50000000 0.50000000 -0.48822069 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.01785714 0.01785714 0.48214286 1.0 0.03571429 0.03571429 0.46428571 1.0 0.05357143 0.05357143 0.44642857 1.0 0.07142857 0.07142857 0.42857143 1.0 0.08928571 0.08928571 0.41071429 1.0 0.10714286 0.10714286 0.39285714 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14285714 0.14285714 0.35714286 1.0 0.16071429 0.16071429 0.33928571 1.0 0.17857143 0.17857143 0.32142857 1.0 0.19642857 0.19642857 0.30357143 1.0 0.21428571 0.21428571 0.28571429 1.0 0.23214286 0.23214286 0.26785714 1.0 0.25000000 0.25000000 0.25000000 1.0