! Pwscf input file created with ciftopw.py ! Compound: Ba &control calculation = 'bands' prefix = 'Ba' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1097528108707522 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1367803804203572 celldm(5) = -0.1367803804203572 celldm(6) = -0.7264392391592860 nat = 4 ntyp = 1 ecutwfc = 38.00000000 ecutrho = 193.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 272 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01851852 1.0 0.00000000 0.00000000 0.03703704 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.07407407 1.0 0.00000000 0.00000000 0.09259259 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.12962963 1.0 0.00000000 0.00000000 0.14814815 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18518519 1.0 0.00000000 -0.00000000 0.20370370 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 -0.00000000 0.24074074 1.0 0.00000000 0.00000000 0.25925926 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.29629630 1.0 0.00000000 0.00000000 0.31481481 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 -0.00000000 0.35185185 1.0 0.00000000 0.00000000 0.37037037 1.0 0.00000000 -0.00000000 0.38888889 1.0 0.00000000 -0.00000000 0.40740741 1.0 0.00000000 -0.00000000 0.42592593 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.46296296 1.0 0.00000000 -0.00000000 0.48148148 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 -0.48684211 0.48684211 0.48684211 1.0 -0.47368421 0.47368421 0.47368421 1.0 -0.46052632 0.46052632 0.46052632 1.0 -0.44736842 0.44736842 0.44736842 1.0 -0.43421053 0.43421053 0.43421053 1.0 -0.42105263 0.42105263 0.42105263 1.0 -0.40789474 0.40789474 0.40789474 1.0 -0.39473684 0.39473684 0.39473684 1.0 -0.38157895 0.38157895 0.38157895 1.0 -0.36842105 0.36842105 0.36842105 1.0 -0.35526316 0.35526316 0.35526316 1.0 -0.34210526 0.34210526 0.34210526 1.0 -0.32894737 0.32894737 0.32894737 1.0 -0.31578947 0.31578947 0.31578947 1.0 -0.30263158 0.30263158 0.30263158 1.0 -0.28947368 0.28947368 0.28947368 1.0 -0.27631579 0.27631579 0.27631579 1.0 -0.26315789 0.26315789 0.26315789 1.0 -0.25000000 0.25000000 0.25000000 1.0 -0.23684211 0.23684211 0.23684211 1.0 -0.22368421 0.22368421 0.22368421 1.0 -0.21052632 0.21052632 0.21052632 1.0 -0.19736842 0.19736842 0.19736842 1.0 -0.18421053 0.18421053 0.18421053 1.0 -0.17105263 0.17105263 0.17105263 1.0 -0.15789474 0.15789474 0.15789474 1.0 -0.14473684 0.14473684 0.14473684 1.0 -0.13157895 0.13157895 0.13157895 1.0 -0.11842105 0.11842105 0.11842105 1.0 -0.10526316 0.10526316 0.10526316 1.0 -0.09210526 0.09210526 0.09210526 1.0 -0.07894737 0.07894737 0.07894737 1.0 -0.06578947 0.06578947 0.06578947 1.0 -0.05263158 0.05263158 0.05263158 1.0 -0.03947368 0.03947368 0.03947368 1.0 -0.02631579 0.02631579 0.02631579 1.0 -0.01315789 0.01315789 0.01315789 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00748243 0.00748243 -0.00748243 1.0 0.01496486 0.01496486 -0.01496486 1.0 0.02244729 0.02244729 -0.02244729 1.0 0.02992972 0.02992972 -0.02992972 1.0 0.03741214 0.03741214 -0.03741214 1.0 0.04489457 0.04489457 -0.04489457 1.0 0.05237700 0.05237700 -0.05237700 1.0 0.05985943 0.05985943 -0.05985943 1.0 0.06734186 0.06734186 -0.06734186 1.0 0.07482429 0.07482429 -0.07482429 1.0 0.08230672 0.08230672 -0.08230672 1.0 0.08978915 0.08978915 -0.08978915 1.0 0.09727158 0.09727158 -0.09727158 1.0 0.10475400 0.10475400 -0.10475400 1.0 0.11223643 0.11223643 -0.11223643 1.0 0.11971886 0.11971886 -0.11971886 1.0 0.12720129 0.12720129 -0.12720129 1.0 0.13468372 0.13468372 -0.13468372 1.0 0.14216615 0.14216615 -0.14216615 1.0 0.14964858 0.14964858 -0.14964858 1.0 0.15713101 0.15713101 -0.15713101 1.0 0.16461344 0.16461344 -0.16461344 1.0 0.17209586 0.17209586 -0.17209586 1.0 0.17957829 0.17957829 -0.17957829 1.0 0.18706072 0.18706072 -0.18706072 1.0 0.19454315 0.19454315 -0.19454315 1.0 0.20202558 0.20202558 -0.20202558 1.0 0.20950801 0.20950801 -0.20950801 1.0 0.21699044 0.21699044 -0.21699044 1.0 0.22447287 0.22447287 -0.22447287 1.0 0.23195530 0.23195530 -0.23195530 1.0 0.23943773 0.23943773 -0.23943773 1.0 0.24692015 0.24692015 -0.24692015 1.0 0.25440258 0.25440258 -0.25440258 1.0 0.26188501 0.26188501 -0.26188501 1.0 0.26936744 0.26936744 -0.26936744 1.0 0.27684987 0.27684987 -0.27684987 1.0 0.28433230 0.28433230 -0.28433230 1.0 0.29181473 0.29181473 -0.29181473 1.0 0.29929716 0.29929716 -0.29929716 1.0 0.30677959 0.30677959 -0.30677959 1.0 0.31426201 0.31426201 -0.31426201 1.0 0.32174444 0.32174444 -0.32174444 1.0 0.32922687 0.32922687 -0.32922687 1.0 0.32922687 0.32922687 -0.32922687 1.0 0.32649491 0.32649491 -0.30925353 1.0 0.32376295 0.32376295 -0.28928019 1.0 0.32103099 0.32103099 -0.26930685 1.0 0.31829903 0.31829903 -0.24933351 1.0 0.31556707 0.31556707 -0.22936017 1.0 0.31283511 0.31283511 -0.20938683 1.0 0.31010314 0.31010314 -0.18941349 1.0 0.30737118 0.30737118 -0.16944015 1.0 0.30463922 0.30463922 -0.14946681 1.0 0.30190726 0.30190726 -0.12949347 1.0 0.29917530 0.29917530 -0.10952013 1.0 0.29644334 0.29644334 -0.08954679 1.0 0.29371138 0.29371138 -0.06957345 1.0 0.29097942 0.29097942 -0.04960011 1.0 0.28824746 0.28824746 -0.02962677 1.0 0.28551549 0.28551549 -0.00965343 1.0 0.28278353 0.28278353 0.01031992 1.0 0.28005157 0.28005157 0.03029326 1.0 0.27731961 0.27731961 0.05026660 1.0 0.27458765 0.27458765 0.07023994 1.0 0.27185569 0.27185569 0.09021328 1.0 0.26912373 0.26912373 0.11018662 1.0 0.26639177 0.26639177 0.13015996 1.0 0.26365981 0.26365981 0.15013330 1.0 0.26092784 0.26092784 0.17010664 1.0 0.25819588 0.25819588 0.19007998 1.0 0.25546392 0.25546392 0.21005332 1.0 0.25273196 0.25273196 0.23002666 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23684211 0.26315789 0.23684211 1.0 0.22368421 0.27631579 0.22368421 1.0 0.21052632 0.28947368 0.21052632 1.0 0.19736842 0.30263158 0.19736842 1.0 0.18421053 0.31578947 0.18421053 1.0 0.17105263 0.32894737 0.17105263 1.0 0.15789474 0.34210526 0.15789474 1.0 0.14473684 0.35526316 0.14473684 1.0 0.13157895 0.36842105 0.13157895 1.0 0.11842105 0.38157895 0.11842105 1.0 0.10526316 0.39473684 0.10526316 1.0 0.09210526 0.40789474 0.09210526 1.0 0.07894737 0.42105263 0.07894737 1.0 0.06578947 0.43421053 0.06578947 1.0 0.05263158 0.44736842 0.05263158 1.0 0.03947368 0.46052632 0.03947368 1.0 0.02631579 0.47368421 0.02631579 1.0 0.01315789 0.48684211 0.01315789 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.01496486 0.50776241 0.01496486 1.0 -0.02992972 0.51552483 0.02992972 1.0 -0.04489457 0.52328724 0.04489457 1.0 -0.05985943 0.53104966 0.05985943 1.0 -0.07482429 0.53881207 0.07482429 1.0 -0.08978915 0.54657449 0.08978915 1.0 -0.10475400 0.55433690 0.10475400 1.0 -0.11971886 0.56209932 0.11971886 1.0 -0.13468372 0.56986173 0.13468372 1.0 -0.14964858 0.57762415 0.14964858 1.0 -0.16461344 0.58538656 0.16461344 1.0 -0.17957829 0.59314898 0.17957829 1.0 -0.19454315 0.60091139 0.19454315 1.0 -0.20950801 0.60867381 0.20950801 1.0 -0.22447287 0.61643622 0.22447287 1.0 -0.23943773 0.62419864 0.23943773 1.0 -0.25440258 0.63196105 0.25440258 1.0 -0.26936744 0.63972347 0.26936744 1.0 -0.28433230 0.64748588 0.28433230 1.0 -0.29929716 0.65524830 0.29929716 1.0 -0.31426201 0.66301071 0.31426201 1.0 -0.32922687 0.67077313 0.32922687 1.0 -0.32922687 0.67077313 0.32922687 1.0 -0.33665179 0.66334821 0.33665179 1.0 -0.34407671 0.65592329 0.34407671 1.0 -0.35150163 0.64849837 0.35150163 1.0 -0.35892655 0.64107345 0.35892655 1.0 -0.36635146 0.63364854 0.36635146 1.0 -0.37377638 0.62622362 0.37377638 1.0 -0.38120130 0.61879870 0.38120130 1.0 -0.38862622 0.61137378 0.38862622 1.0 -0.39605114 0.60394886 0.39605114 1.0 -0.40347606 0.59652394 0.40347606 1.0 -0.41090098 0.58909902 0.41090098 1.0 -0.41832590 0.58167410 0.41832590 1.0 -0.42575081 0.57424919 0.42575081 1.0 -0.43317573 0.56682427 0.43317573 1.0 -0.44060065 0.55939935 0.44060065 1.0 -0.44802557 0.55197443 0.44802557 1.0 -0.45545049 0.54454951 0.45545049 1.0 -0.46287541 0.53712459 0.46287541 1.0 -0.47030033 0.52969967 0.47030033 1.0 -0.47772524 0.52227476 0.47772524 1.0 -0.48515016 0.51484984 0.48515016 1.0 -0.49257508 0.50742492 0.49257508 1.0 -0.50000000 0.50000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00735294 0.00735294 0.49264706 1.0 0.01470588 0.01470588 0.48529412 1.0 0.02205882 0.02205882 0.47794118 1.0 0.02941176 0.02941176 0.47058824 1.0 0.03676471 0.03676471 0.46323529 1.0 0.04411765 0.04411765 0.45588235 1.0 0.05147059 0.05147059 0.44852941 1.0 0.05882353 0.05882353 0.44117647 1.0 0.06617647 0.06617647 0.43382353 1.0 0.07352941 0.07352941 0.42647059 1.0 0.08088235 0.08088235 0.41911765 1.0 0.08823529 0.08823529 0.41176471 1.0 0.09558824 0.09558824 0.40441176 1.0 0.10294118 0.10294118 0.39705882 1.0 0.11029412 0.11029412 0.38970588 1.0 0.11764706 0.11764706 0.38235294 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13235294 0.13235294 0.36764706 1.0 0.13970588 0.13970588 0.36029412 1.0 0.14705882 0.14705882 0.35294118 1.0 0.15441176 0.15441176 0.34558824 1.0 0.16176471 0.16176471 0.33823529 1.0 0.16911765 0.16911765 0.33088235 1.0 0.17647059 0.17647059 0.32352941 1.0 0.18382353 0.18382353 0.31617647 1.0 0.19117647 0.19117647 0.30882353 1.0 0.19852941 0.19852941 0.30147059 1.0 0.20588235 0.20588235 0.29411765 1.0 0.21323529 0.21323529 0.28676471 1.0 0.22058824 0.22058824 0.27941176 1.0 0.22794118 0.22794118 0.27205882 1.0 0.23529412 0.23529412 0.26470588 1.0 0.24264706 0.24264706 0.25735294 1.0 0.25000000 0.25000000 0.25000000 1.0