! Pwscf input file created with ciftopw.py ! Compound: Ba5CrN5 &control calculation = 'bands' prefix = 'Ba5CrN5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8854845198751189 celldm(2) = 1.0000000000000000 celldm(3) = 1.1904187986083545 celldm(4) = 0.2374685328876245 celldm(5) = 0.2374685328876245 celldm(6) = -0.1047940769761492 nat = 22 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 321.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Ba 137.3270 Ba.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 213 0.00000000 0.00000000 0.00000000 1.0 0.01616332 0.01616332 0.00456916 1.0 0.03232664 0.03232664 0.00913832 1.0 0.04848997 0.04848997 0.01370748 1.0 0.06465329 0.06465329 0.01827664 1.0 0.08081661 0.08081661 0.02284581 1.0 0.09697993 0.09697993 0.02741497 1.0 0.11314326 0.11314326 0.03198413 1.0 0.12930658 0.12930658 0.03655329 1.0 0.14546990 0.14546990 0.04112245 1.0 0.16163322 0.16163322 0.04569161 1.0 0.17779655 0.17779655 0.05026077 1.0 0.19395987 0.19395987 0.05482993 1.0 0.21012319 0.21012319 0.05939910 1.0 0.22628651 0.22628651 0.06396826 1.0 0.24244984 0.24244984 0.06853742 1.0 0.25861316 0.25861316 0.07310658 1.0 0.27477648 0.27477648 0.07767574 1.0 0.29093980 0.29093980 0.08224490 1.0 0.30710313 0.30710313 0.08681406 1.0 0.32326645 0.32326645 0.09138322 1.0 0.33942977 0.33942977 0.09595239 1.0 0.35559309 0.35559309 0.10052155 1.0 0.37175642 0.37175642 0.10509071 1.0 0.38791974 0.38791974 0.10965987 1.0 0.40408306 0.40408306 0.11422903 1.0 0.42024638 0.42024638 0.11879819 1.0 0.43640970 0.43640970 0.12336735 1.0 0.45257303 0.45257303 0.12793651 1.0 0.45257303 0.45257303 0.12793651 1.0 0.45815035 0.45815035 0.15589539 1.0 0.46372768 0.46372768 0.18385426 1.0 0.46930500 0.46930500 0.21181314 1.0 0.47488233 0.47488233 0.23977201 1.0 0.48045965 0.48045965 0.26773089 1.0 0.48603698 0.48603698 0.29568976 1.0 0.49161431 0.49161431 0.32364864 1.0 0.49719163 0.49719163 0.35160751 1.0 0.50276896 0.50276896 0.37956639 1.0 0.50834628 0.50834628 0.40752526 1.0 0.51392361 0.51392361 0.43548414 1.0 0.51950093 0.51950093 0.46344301 1.0 0.52507826 0.52507826 0.49140189 1.0 0.53065558 0.53065558 0.51936076 1.0 0.53065558 0.53065558 0.51936076 1.0 0.52024458 0.52024458 0.53383753 1.0 0.50983357 0.50983357 0.54831430 1.0 0.49942256 0.49942256 0.56279106 1.0 0.48901155 0.48901155 0.57726783 1.0 0.47860055 0.47860055 0.59174460 1.0 0.46818954 0.46818954 0.60622136 1.0 0.45777853 0.45777853 0.62069813 1.0 0.44736752 0.44736752 0.63517490 1.0 0.43695652 0.43695652 0.64965166 1.0 0.42654551 0.42654551 0.66412843 1.0 0.41613450 0.41613450 0.67860520 1.0 0.40572349 0.40572349 0.69308196 1.0 0.39531249 0.39531249 0.70755873 1.0 0.38490148 0.38490148 0.72203550 1.0 0.37449047 0.37449047 0.73651226 1.0 0.37449047 0.37449047 0.73651226 1.0 0.35820828 0.35820828 0.72622912 1.0 0.34192608 0.34192608 0.71594598 1.0 0.32564389 0.32564389 0.70566284 1.0 0.30936169 0.30936169 0.69537970 1.0 0.29307950 0.29307950 0.68509655 1.0 0.27679731 0.27679731 0.67481341 1.0 0.26051511 0.26051511 0.66453027 1.0 0.24423292 0.24423292 0.65424713 1.0 0.22795072 0.22795072 0.64396399 1.0 0.21166853 0.21166853 0.63368085 1.0 0.19538633 0.19538633 0.62339770 1.0 0.17910414 0.17910414 0.61311456 1.0 0.16282194 0.16282194 0.60283142 1.0 0.14653975 0.14653975 0.59254828 1.0 0.13025756 0.13025756 0.58226514 1.0 0.11397536 0.11397536 0.57198199 1.0 0.09769317 0.09769317 0.56169885 1.0 0.08141097 0.08141097 0.55141571 1.0 0.06512878 0.06512878 0.54113257 1.0 0.04884658 0.04884658 0.53084943 1.0 0.03256439 0.03256439 0.52056628 1.0 0.01628219 0.01628219 0.51028314 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01851852 -0.01851852 0.50000000 1.0 0.03703704 -0.03703704 0.50000000 1.0 0.05555556 -0.05555556 0.50000000 1.0 0.07407407 -0.07407407 0.50000000 1.0 0.09259259 -0.09259259 0.50000000 1.0 0.11111111 -0.11111111 0.50000000 1.0 0.12962963 -0.12962963 0.50000000 1.0 0.14814815 -0.14814815 0.50000000 1.0 0.16666667 -0.16666667 0.50000000 1.0 0.18518519 -0.18518519 0.50000000 1.0 0.20370370 -0.20370370 0.50000000 1.0 0.22222222 -0.22222222 0.50000000 1.0 0.24074074 -0.24074074 0.50000000 1.0 0.25925926 -0.25925926 0.50000000 1.0 0.27777778 -0.27777778 0.50000000 1.0 0.29629630 -0.29629630 0.50000000 1.0 0.31481481 -0.31481481 0.50000000 1.0 0.33333333 -0.33333333 0.50000000 1.0 0.35185185 -0.35185185 0.50000000 1.0 0.37037037 -0.37037037 0.50000000 1.0 0.38888889 -0.38888889 0.50000000 1.0 0.40740741 -0.40740741 0.50000000 1.0 0.42592593 -0.42592593 0.50000000 1.0 0.44444444 -0.44444444 0.50000000 1.0 0.46296296 -0.46296296 0.50000000 1.0 0.48148148 -0.48148148 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.48467221 -0.51532779 0.49031962 1.0 0.46934442 -0.53065558 0.48063924 1.0 0.62550953 -0.37449047 0.26348774 1.0 0.61993220 -0.38006780 0.23552886 1.0 0.61435488 -0.38564512 0.20756999 1.0 0.60877755 -0.39122245 0.17961111 1.0 0.60320023 -0.39679977 0.15165224 1.0 0.59762290 -0.40237710 0.12369336 1.0 0.59204558 -0.40795442 0.09573449 1.0 0.58646825 -0.41353175 0.06777561 1.0 0.58089093 -0.41910907 0.03981674 1.0 0.57531360 -0.42468640 0.01185786 1.0 0.56973627 -0.43026373 -0.01610101 1.0 0.56415895 -0.43584105 -0.04405989 1.0 0.55858162 -0.44141838 -0.07201876 1.0 0.55300430 -0.44699570 -0.09997764 1.0 0.54742697 -0.45257303 -0.12793651 1.0 0.54742697 -0.45257303 -0.12793651 1.0 0.54065169 -0.45934831 -0.10965987 1.0 0.53387641 -0.46612359 -0.09138322 1.0 0.52710113 -0.47289887 -0.07310658 1.0 0.52032585 -0.47967415 -0.05482993 1.0 0.51355056 -0.48644944 -0.03655329 1.0 0.50677528 -0.49322472 -0.01827664 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.48148148 -0.48148148 -0.00000000 1.0 0.46296296 -0.46296296 -0.00000000 1.0 0.44444444 -0.44444444 -0.00000000 1.0 0.42592593 -0.42592593 -0.00000000 1.0 0.40740741 -0.40740741 -0.00000000 1.0 0.38888889 -0.38888889 -0.00000000 1.0 0.37037037 -0.37037037 -0.00000000 1.0 0.35185185 -0.35185185 -0.00000000 1.0 0.33333333 -0.33333333 -0.00000000 1.0 0.31481481 -0.31481481 -0.00000000 1.0 0.29629630 -0.29629630 -0.00000000 1.0 0.27777778 -0.27777778 -0.00000000 1.0 0.25925926 -0.25925926 -0.00000000 1.0 0.24074074 -0.24074074 -0.00000000 1.0 0.22222222 -0.22222222 -0.00000000 1.0 0.20370370 -0.20370370 -0.00000000 1.0 0.18518519 -0.18518519 -0.00000000 1.0 0.16666667 -0.16666667 -0.00000000 1.0 0.14814815 -0.14814815 -0.00000000 1.0 0.12962963 -0.12962963 -0.00000000 1.0 0.11111111 -0.11111111 -0.00000000 1.0 0.09259259 -0.09259259 -0.00000000 1.0 0.07407407 -0.07407407 -0.00000000 1.0 0.05555556 -0.05555556 -0.00000000 1.0 0.03703704 -0.03703704 -0.00000000 1.0 0.01851852 -0.01851852 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.00000000 -0.00000000 1.0 0.04761905 0.00000000 -0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.09523810 0.00000000 -0.00000000 1.0 0.11904762 0.00000000 -0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.19047619 0.00000000 -0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.23809524 0.00000000 -0.00000000 1.0 0.26190476 0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.30952381 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.38095238 0.00000000 -0.00000000 1.0 0.40476190 0.00000000 -0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.45238095 0.00000000 0.00000000 1.0 0.47619048 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.47916667 0.00000000 0.47916667 1.0 0.45833333 0.00000000 0.45833333 1.0 0.43750000 0.00000000 0.43750000 1.0 0.41666667 0.00000000 0.41666667 1.0 0.39583333 0.00000000 0.39583333 1.0 0.37500000 0.00000000 0.37500000 1.0 0.35416667 0.00000000 0.35416667 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31250000 0.00000000 0.31250000 1.0 0.29166667 -0.00000000 0.29166667 1.0 0.27083333 0.00000000 0.27083333 1.0 0.25000000 0.00000000 0.25000000 1.0 0.22916667 0.00000000 0.22916667 1.0 0.20833333 0.00000000 0.20833333 1.0 0.18750000 0.00000000 0.18750000 1.0 0.16666667 0.00000000 0.16666667 1.0 0.14583333 -0.00000000 0.14583333 1.0 0.12500000 0.00000000 0.12500000 1.0 0.10416667 0.00000000 0.10416667 1.0 0.08333333 0.00000000 0.08333333 1.0 0.06250000 0.00000000 0.06250000 1.0 0.04166667 0.00000000 0.04166667 1.0 0.02083333 -0.00000000 0.02083333 1.0 0.00000000 0.00000000 0.00000000 1.0