! Pwscf input file created with ciftopw.py ! Compound: K4Bi2O5 &control calculation = 'bands' prefix = 'K4Bi2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7582100553769990 celldm(2) = 1.6736342877217638 celldm(3) = 1.7189531002986118 celldm(4) = -0.2835132689554570 celldm(5) = -0.2598304181641646 celldm(6) = -0.2826763033831735 nat = 22 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 195 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47368421 0.00000000 1.0 0.00000000 -0.44736842 0.00000000 1.0 0.00000000 -0.42105263 0.00000000 1.0 0.00000000 -0.39473684 0.00000000 1.0 0.00000000 -0.36842105 0.00000000 1.0 0.00000000 -0.34210526 0.00000000 1.0 0.00000000 -0.31578947 0.00000000 1.0 0.00000000 -0.28947368 0.00000000 1.0 0.00000000 -0.26315789 0.00000000 1.0 0.00000000 -0.23684211 0.00000000 1.0 0.00000000 -0.21052632 0.00000000 1.0 0.00000000 -0.18421053 0.00000000 1.0 0.00000000 -0.15789474 0.00000000 1.0 0.00000000 -0.13157895 0.00000000 1.0 0.00000000 -0.10526316 0.00000000 1.0 0.00000000 -0.07894737 0.00000000 1.0 0.00000000 -0.05263158 0.00000000 1.0 0.00000000 -0.02631579 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01612903 -0.00000000 0.00000000 1.0 0.03225806 -0.00000000 0.00000000 1.0 0.04838710 -0.00000000 0.00000000 1.0 0.06451613 -0.00000000 0.00000000 1.0 0.08064516 -0.00000000 0.00000000 1.0 0.09677419 -0.00000000 0.00000000 1.0 0.11290323 0.00000000 0.00000000 1.0 0.12903226 -0.00000000 0.00000000 1.0 0.14516129 0.00000000 0.00000000 1.0 0.16129032 -0.00000000 0.00000000 1.0 0.17741935 -0.00000000 0.00000000 1.0 0.19354839 -0.00000000 0.00000000 1.0 0.20967742 -0.00000000 0.00000000 1.0 0.22580645 0.00000000 0.00000000 1.0 0.24193548 -0.00000000 0.00000000 1.0 0.25806452 -0.00000000 0.00000000 1.0 0.27419355 0.00000000 0.00000000 1.0 0.29032258 0.00000000 0.00000000 1.0 0.30645161 0.00000000 0.00000000 1.0 0.32258065 -0.00000000 0.00000000 1.0 0.33870968 0.00000000 0.00000000 1.0 0.35483871 -0.00000000 0.00000000 1.0 0.37096774 0.00000000 0.00000000 1.0 0.38709677 -0.00000000 0.00000000 1.0 0.40322581 -0.00000000 0.00000000 1.0 0.41935484 -0.00000000 0.00000000 1.0 0.43548387 -0.00000000 0.00000000 1.0 0.45161290 0.00000000 0.00000000 1.0 0.46774194 0.00000000 0.00000000 1.0 0.48387097 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48333333 -0.48333333 0.00000000 1.0 0.46666667 -0.46666667 0.00000000 1.0 0.45000000 -0.45000000 0.00000000 1.0 0.43333333 -0.43333333 0.00000000 1.0 0.41666667 -0.41666667 0.00000000 1.0 0.40000000 -0.40000000 0.00000000 1.0 0.38333333 -0.38333333 0.00000000 1.0 0.36666667 -0.36666667 0.00000000 1.0 0.35000000 -0.35000000 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.31666667 -0.31666667 0.00000000 1.0 0.30000000 -0.30000000 0.00000000 1.0 0.28333333 -0.28333333 0.00000000 1.0 0.26666667 -0.26666667 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.23333333 -0.23333333 0.00000000 1.0 0.21666667 -0.21666667 0.00000000 1.0 0.20000000 -0.20000000 0.00000000 1.0 0.18333333 -0.18333333 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.15000000 -0.15000000 0.00000000 1.0 0.13333333 -0.13333333 0.00000000 1.0 0.11666667 -0.11666667 0.00000000 1.0 0.10000000 -0.10000000 0.00000000 1.0 0.08333333 -0.08333333 -0.00000000 1.0 0.06666667 -0.06666667 -0.00000000 1.0 0.05000000 -0.05000000 0.00000000 1.0 0.03333333 -0.03333333 0.00000000 1.0 0.01666667 -0.01666667 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01666667 0.00000000 0.01666667 1.0 -0.03333333 0.00000000 0.03333333 1.0 -0.05000000 0.00000000 0.05000000 1.0 -0.06666667 0.00000000 0.06666667 1.0 -0.08333333 0.00000000 0.08333333 1.0 -0.10000000 0.00000000 0.10000000 1.0 -0.11666667 0.00000000 0.11666667 1.0 -0.13333333 0.00000000 0.13333333 1.0 -0.15000000 0.00000000 0.15000000 1.0 -0.16666667 0.00000000 0.16666667 1.0 -0.18333333 0.00000000 0.18333333 1.0 -0.20000000 0.00000000 0.20000000 1.0 -0.21666667 0.00000000 0.21666667 1.0 -0.23333333 0.00000000 0.23333333 1.0 -0.25000000 0.00000000 0.25000000 1.0 -0.26666667 0.00000000 0.26666667 1.0 -0.28333333 0.00000000 0.28333333 1.0 -0.30000000 0.00000000 0.30000000 1.0 -0.31666667 0.00000000 0.31666667 1.0 -0.33333333 0.00000000 0.33333333 1.0 -0.35000000 0.00000000 0.35000000 1.0 -0.36666667 0.00000000 0.36666667 1.0 -0.38333333 0.00000000 0.38333333 1.0 -0.40000000 0.00000000 0.40000000 1.0 -0.41666667 0.00000000 0.41666667 1.0 -0.43333333 0.00000000 0.43333333 1.0 -0.45000000 0.00000000 0.45000000 1.0 -0.46666667 0.00000000 0.46666667 1.0 -0.48333333 0.00000000 0.48333333 1.0 -0.50000000 0.00000000 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 0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.05263158 1.0 0.00000000 0.00000000 0.07894737 1.0 0.00000000 0.00000000 0.10526316 1.0 0.00000000 0.00000000 0.13157895 1.0 0.00000000 0.00000000 0.15789474 1.0 0.00000000 0.00000000 0.18421053 1.0 0.00000000 0.00000000 0.21052632 1.0 0.00000000 0.00000000 0.23684211 1.0 0.00000000 0.00000000 0.26315789 1.0 0.00000000 0.00000000 0.28947368 1.0 0.00000000 0.00000000 0.31578947 1.0 0.00000000 0.00000000 0.34210526 1.0 0.00000000 0.00000000 0.36842105 1.0 0.00000000 0.00000000 0.39473684 1.0 0.00000000 0.00000000 0.42105263 1.0 0.00000000 0.00000000 0.44736842 1.0 0.00000000 0.00000000 0.47368421 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.47619048 0.47619048 1.0 0.00000000 -0.45238095 0.45238095 1.0 0.00000000 -0.42857143 0.42857143 1.0 0.00000000 -0.40476190 0.40476190 1.0 0.00000000 -0.38095238 0.38095238 1.0 0.00000000 -0.35714286 0.35714286 1.0 0.00000000 -0.33333333 0.33333333 1.0 0.00000000 -0.30952381 0.30952381 1.0 0.00000000 -0.28571429 0.28571429 1.0 0.00000000 -0.26190476 0.26190476 1.0 0.00000000 -0.23809524 0.23809524 1.0 0.00000000 -0.21428571 0.21428571 1.0 0.00000000 -0.19047619 0.19047619 1.0 0.00000000 -0.16666667 0.16666667 1.0 0.00000000 -0.14285714 0.14285714 1.0 0.00000000 -0.11904762 0.11904762 1.0 0.00000000 -0.09523810 0.09523810 1.0 0.00000000 -0.07142857 0.07142857 1.0 0.00000000 -0.04761905 0.04761905 1.0 0.00000000 -0.02380952 0.02380952 1.0 0.00000000 0.00000000 0.00000000 1.0