! Pwscf input file created with ciftopw.py ! Compound: KMnPH2O5 &control calculation = 'bands' prefix = 'KMnPH2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2390593328199007 celldm(2) = 1.1586181505798612 celldm(3) = 1.6965290135198705 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 5 ecutwfc = 80.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 332 0.00000000 0.00000000 0.00000000 1.0 0.01515152 -0.00000000 0.00000000 1.0 0.03030303 -0.00000000 0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.06060606 -0.00000000 0.00000000 1.0 0.07575758 0.00000000 0.00000000 1.0 0.09090909 0.00000000 0.00000000 1.0 0.10606061 -0.00000000 0.00000000 1.0 0.12121212 -0.00000000 0.00000000 1.0 0.13636364 0.00000000 0.00000000 1.0 0.15151515 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18181818 0.00000000 0.00000000 1.0 0.19696970 0.00000000 0.00000000 1.0 0.21212121 -0.00000000 0.00000000 1.0 0.22727273 -0.00000000 0.00000000 1.0 0.24242424 -0.00000000 0.00000000 1.0 0.25757576 0.00000000 0.00000000 1.0 0.27272727 0.00000000 0.00000000 1.0 0.28787879 0.00000000 0.00000000 1.0 0.30303030 0.00000000 0.00000000 1.0 0.31818182 -0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34848485 0.00000000 0.00000000 1.0 0.36363636 0.00000000 0.00000000 1.0 0.37878788 0.00000000 0.00000000 1.0 0.39393939 0.00000000 0.00000000 1.0 0.40909091 0.00000000 0.00000000 1.0 0.42424242 -0.00000000 0.00000000 1.0 0.43939394 0.00000000 0.00000000 1.0 0.45454545 -0.00000000 0.00000000 1.0 0.46969697 0.00000000 0.00000000 1.0 0.48484848 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01785714 0.00000000 1.0 0.50000000 0.03571429 0.00000000 1.0 0.50000000 0.05357143 0.00000000 1.0 0.50000000 0.07142857 0.00000000 1.0 0.50000000 0.08928571 0.00000000 1.0 0.50000000 0.10714286 0.00000000 1.0 0.50000000 0.12500000 0.00000000 1.0 0.50000000 0.14285714 0.00000000 1.0 0.50000000 0.16071429 0.00000000 1.0 0.50000000 0.17857143 0.00000000 1.0 0.50000000 0.19642857 0.00000000 1.0 0.50000000 0.21428571 0.00000000 1.0 0.50000000 0.23214286 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.26785714 0.00000000 1.0 0.50000000 0.28571429 0.00000000 1.0 0.50000000 0.30357143 0.00000000 1.0 0.50000000 0.32142857 0.00000000 1.0 0.50000000 0.33928571 0.00000000 1.0 0.50000000 0.35714286 0.00000000 1.0 0.50000000 0.37500000 0.00000000 1.0 0.50000000 0.39285714 0.00000000 1.0 0.50000000 0.41071429 0.00000000 1.0 0.50000000 0.42857143 0.00000000 1.0 0.50000000 0.44642857 0.00000000 1.0 0.50000000 0.46428571 0.00000000 1.0 0.50000000 0.48214286 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48484848 0.50000000 0.00000000 1.0 0.46969697 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.43939394 0.50000000 0.00000000 1.0 0.42424242 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.39393939 0.50000000 0.00000000 1.0 0.37878788 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.34848485 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.30303030 0.50000000 0.00000000 1.0 0.28787879 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.25757576 0.50000000 0.00000000 1.0 0.24242424 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.21212121 0.50000000 0.00000000 1.0 0.19696970 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.15151515 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.12121212 0.50000000 0.00000000 1.0 0.10606061 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.07575758 0.50000000 0.00000000 1.0 0.06060606 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.03030303 0.50000000 0.00000000 1.0 0.01515152 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48214286 0.00000000 1.0 0.00000000 0.46428571 0.00000000 1.0 0.00000000 0.44642857 0.00000000 1.0 0.00000000 0.42857143 0.00000000 1.0 0.00000000 0.41071429 0.00000000 1.0 0.00000000 0.39285714 0.00000000 1.0 0.00000000 0.37500000 0.00000000 1.0 0.00000000 0.35714286 0.00000000 1.0 0.00000000 0.33928571 0.00000000 1.0 0.00000000 0.32142857 0.00000000 1.0 0.00000000 0.30357143 0.00000000 1.0 0.00000000 0.28571429 0.00000000 1.0 0.00000000 0.26785714 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.23214286 0.00000000 1.0 0.00000000 0.21428571 0.00000000 1.0 0.00000000 0.19642857 0.00000000 1.0 0.00000000 0.17857143 0.00000000 1.0 0.00000000 0.16071429 0.00000000 1.0 0.00000000 0.14285714 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.10714286 0.00000000 1.0 0.00000000 0.08928571 0.00000000 1.0 0.00000000 0.07142857 0.00000000 1.0 0.00000000 0.05357143 0.00000000 1.0 0.00000000 0.03571429 0.00000000 1.0 0.00000000 0.01785714 0.00000000 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 0.00000000 0.50000000 1.0 0.01515152 0.00000000 0.50000000 1.0 0.03030303 0.00000000 0.50000000 1.0 0.04545455 0.00000000 0.50000000 1.0 0.06060606 0.00000000 0.50000000 1.0 0.07575758 0.00000000 0.50000000 1.0 0.09090909 0.00000000 0.50000000 1.0 0.10606061 0.00000000 0.50000000 1.0 0.12121212 -0.00000000 0.50000000 1.0 0.13636364 0.00000000 0.50000000 1.0 0.15151515 -0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.18181818 0.00000000 0.50000000 1.0 0.19696970 0.00000000 0.50000000 1.0 0.21212121 0.00000000 0.50000000 1.0 0.22727273 -0.00000000 0.50000000 1.0 0.24242424 -0.00000000 0.50000000 1.0 0.25757576 0.00000000 0.50000000 1.0 0.27272727 0.00000000 0.50000000 1.0 0.28787879 0.00000000 0.50000000 1.0 0.30303030 0.00000000 0.50000000 1.0 0.31818182 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.34848485 0.00000000 0.50000000 1.0 0.36363636 0.00000000 0.50000000 1.0 0.37878788 0.00000000 0.50000000 1.0 0.39393939 0.00000000 0.50000000 1.0 0.40909091 0.00000000 0.50000000 1.0 0.42424242 -0.00000000 0.50000000 1.0 0.43939394 0.00000000 0.50000000 1.0 0.45454545 -0.00000000 0.50000000 1.0 0.46969697 -0.00000000 0.50000000 1.0 0.48484848 -0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.01785714 0.50000000 1.0 0.50000000 0.03571429 0.50000000 1.0 0.50000000 0.05357143 0.50000000 1.0 0.50000000 0.07142857 0.50000000 1.0 0.50000000 0.08928571 0.50000000 1.0 0.50000000 0.10714286 0.50000000 1.0 0.50000000 0.12500000 0.50000000 1.0 0.50000000 0.14285714 0.50000000 1.0 0.50000000 0.16071429 0.50000000 1.0 0.50000000 0.17857143 0.50000000 1.0 0.50000000 0.19642857 0.50000000 1.0 0.50000000 0.21428571 0.50000000 1.0 0.50000000 0.23214286 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.26785714 0.50000000 1.0 0.50000000 0.28571429 0.50000000 1.0 0.50000000 0.30357143 0.50000000 1.0 0.50000000 0.32142857 0.50000000 1.0 0.50000000 0.33928571 0.50000000 1.0 0.50000000 0.35714286 0.50000000 1.0 0.50000000 0.37500000 0.50000000 1.0 0.50000000 0.39285714 0.50000000 1.0 0.50000000 0.41071429 0.50000000 1.0 0.50000000 0.42857143 0.50000000 1.0 0.50000000 0.44642857 0.50000000 1.0 0.50000000 0.46428571 0.50000000 1.0 0.50000000 0.48214286 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48484848 0.50000000 0.50000000 1.0 0.46969697 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.43939394 0.50000000 0.50000000 1.0 0.42424242 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.39393939 0.50000000 0.50000000 1.0 0.37878788 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.34848485 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.30303030 0.50000000 0.50000000 1.0 0.28787879 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.25757576 0.50000000 0.50000000 1.0 0.24242424 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.21212121 0.50000000 0.50000000 1.0 0.19696970 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.15151515 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.12121212 0.50000000 0.50000000 1.0 0.10606061 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.07575758 0.50000000 0.50000000 1.0 0.06060606 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.03030303 0.50000000 0.50000000 1.0 0.01515152 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48214286 0.50000000 1.0 0.00000000 0.46428571 0.50000000 1.0 0.00000000 0.44642857 0.50000000 1.0 0.00000000 0.42857143 0.50000000 1.0 0.00000000 0.41071429 0.50000000 1.0 0.00000000 0.39285714 0.50000000 1.0 0.00000000 0.37500000 0.50000000 1.0 0.00000000 0.35714286 0.50000000 1.0 0.00000000 0.33928571 0.50000000 1.0 0.00000000 0.32142857 0.50000000 1.0 0.00000000 0.30357143 0.50000000 1.0 0.00000000 0.28571429 0.50000000 1.0 0.00000000 0.26785714 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.23214286 0.50000000 1.0 0.00000000 0.21428571 0.50000000 1.0 0.00000000 0.19642857 0.50000000 1.0 0.00000000 0.17857143 0.50000000 1.0 0.00000000 0.16071429 0.50000000 1.0 0.00000000 0.14285714 0.50000000 1.0 0.00000000 0.12500000 0.50000000 1.0 0.00000000 0.10714286 0.50000000 1.0 0.00000000 0.08928571 0.50000000 1.0 0.00000000 0.07142857 0.50000000 1.0 0.00000000 0.05357143 0.50000000 1.0 0.00000000 0.03571429 0.50000000 1.0 0.00000000 0.01785714 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02631579 1.0 0.00000000 0.50000000 0.05263158 1.0 0.00000000 0.50000000 0.07894737 1.0 0.00000000 0.50000000 0.10526316 1.0 0.00000000 0.50000000 0.13157895 1.0 0.00000000 0.50000000 0.15789474 1.0 -0.00000000 0.50000000 0.18421053 1.0 0.00000000 0.50000000 0.21052632 1.0 0.00000000 0.50000000 0.23684211 1.0 0.00000000 0.50000000 0.26315789 1.0 0.00000000 0.50000000 0.28947368 1.0 0.00000000 0.50000000 0.31578947 1.0 0.00000000 0.50000000 0.34210526 1.0 -0.00000000 0.50000000 0.36842105 1.0 0.00000000 0.50000000 0.39473684 1.0 0.00000000 0.50000000 0.42105263 1.0 0.00000000 0.50000000 0.44736842 1.0 0.00000000 0.50000000 0.47368421 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47368421 1.0 0.50000000 -0.00000000 0.44736842 1.0 0.50000000 0.00000000 0.42105263 1.0 0.50000000 0.00000000 0.39473684 1.0 0.50000000 -0.00000000 0.36842105 1.0 0.50000000 -0.00000000 0.34210526 1.0 0.50000000 -0.00000000 0.31578947 1.0 0.50000000 0.00000000 0.28947368 1.0 0.50000000 0.00000000 0.26315789 1.0 0.50000000 0.00000000 0.23684211 1.0 0.50000000 -0.00000000 0.21052632 1.0 0.50000000 0.00000000 0.18421053 1.0 0.50000000 0.00000000 0.15789474 1.0 0.50000000 -0.00000000 0.13157895 1.0 0.50000000 -0.00000000 0.10526316 1.0 0.50000000 0.00000000 0.07894737 1.0 0.50000000 0.00000000 0.05263158 1.0 0.50000000 0.00000000 0.02631579 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02631579 1.0 0.50000000 0.50000000 0.05263158 1.0 0.50000000 0.50000000 0.07894737 1.0 0.50000000 0.50000000 0.10526316 1.0 0.50000000 0.50000000 0.13157895 1.0 0.50000000 0.50000000 0.15789474 1.0 0.50000000 0.50000000 0.18421053 1.0 0.50000000 0.50000000 0.21052632 1.0 0.50000000 0.50000000 0.23684211 1.0 0.50000000 0.50000000 0.26315789 1.0 0.50000000 0.50000000 0.28947368 1.0 0.50000000 0.50000000 0.31578947 1.0 0.50000000 0.50000000 0.34210526 1.0 0.50000000 0.50000000 0.36842105 1.0 0.50000000 0.50000000 0.39473684 1.0 0.50000000 0.50000000 0.42105263 1.0 0.50000000 0.50000000 0.44736842 1.0 0.50000000 0.50000000 0.47368421 1.0 0.50000000 0.50000000 0.50000000 1.0