! Pwscf input file created with ciftopw.py ! Compound: K2MgMo2(H2O5)2 &control calculation = 'bands' prefix = 'K2MgMo2xH2O5x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1191477192760004 celldm(2) = 1.1031611148878315 celldm(3) = 1.3086335825968729 celldm(4) = -0.3692602139351494 celldm(5) = -0.1147637724885606 celldm(6) = -0.3192901234452606 nat = 19 ntyp = 5 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 225 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48275862 0.00000000 1.0 0.00000000 -0.46551724 0.00000000 1.0 0.00000000 -0.44827586 0.00000000 1.0 0.00000000 -0.43103448 0.00000000 1.0 0.00000000 -0.41379310 0.00000000 1.0 0.00000000 -0.39655172 0.00000000 1.0 0.00000000 -0.37931034 0.00000000 1.0 0.00000000 -0.36206897 0.00000000 1.0 0.00000000 -0.34482759 0.00000000 1.0 0.00000000 -0.32758621 0.00000000 1.0 0.00000000 -0.31034483 0.00000000 1.0 0.00000000 -0.29310345 0.00000000 1.0 0.00000000 -0.27586207 0.00000000 1.0 0.00000000 -0.25862069 0.00000000 1.0 0.00000000 -0.24137931 0.00000000 1.0 0.00000000 -0.22413793 0.00000000 1.0 0.00000000 -0.20689655 0.00000000 1.0 0.00000000 -0.18965517 0.00000000 1.0 0.00000000 -0.17241379 0.00000000 1.0 0.00000000 -0.15517241 0.00000000 1.0 0.00000000 -0.13793103 -0.00000000 1.0 0.00000000 -0.12068966 0.00000000 1.0 0.00000000 -0.10344828 0.00000000 1.0 0.00000000 -0.08620690 0.00000000 1.0 0.00000000 -0.06896552 -0.00000000 1.0 0.00000000 -0.05172414 0.00000000 1.0 0.00000000 -0.03448276 0.00000000 1.0 0.00000000 -0.01724138 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.00000000 -0.00000000 1.0 0.03333333 0.00000000 -0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06666667 0.00000000 -0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11666667 0.00000000 0.00000000 1.0 0.13333333 0.00000000 -0.00000000 1.0 0.15000000 0.00000000 -0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18333333 0.00000000 -0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21666667 0.00000000 0.00000000 1.0 0.23333333 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26666667 0.00000000 -0.00000000 1.0 0.28333333 0.00000000 0.00000000 1.0 0.30000000 0.00000000 -0.00000000 1.0 0.31666667 0.00000000 -0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.36666667 0.00000000 -0.00000000 1.0 0.38333333 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.43333333 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.46666667 0.00000000 0.00000000 1.0 0.48333333 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48437500 -0.48437500 0.00000000 1.0 0.46875000 -0.46875000 0.00000000 1.0 0.45312500 -0.45312500 0.00000000 1.0 0.43750000 -0.43750000 0.00000000 1.0 0.42187500 -0.42187500 0.00000000 1.0 0.40625000 -0.40625000 0.00000000 1.0 0.39062500 -0.39062500 0.00000000 1.0 0.37500000 -0.37500000 0.00000000 1.0 0.35937500 -0.35937500 0.00000000 1.0 0.34375000 -0.34375000 0.00000000 1.0 0.32812500 -0.32812500 0.00000000 1.0 0.31250000 -0.31250000 0.00000000 1.0 0.29687500 -0.29687500 0.00000000 1.0 0.28125000 -0.28125000 0.00000000 1.0 0.26562500 -0.26562500 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.23437500 -0.23437500 0.00000000 1.0 0.21875000 -0.21875000 0.00000000 1.0 0.20312500 -0.20312500 0.00000000 1.0 0.18750000 -0.18750000 0.00000000 1.0 0.17187500 -0.17187500 0.00000000 1.0 0.15625000 -0.15625000 0.00000000 1.0 0.14062500 -0.14062500 0.00000000 1.0 0.12500000 -0.12500000 0.00000000 1.0 0.10937500 -0.10937500 0.00000000 1.0 0.09375000 -0.09375000 0.00000000 1.0 0.07812500 -0.07812500 0.00000000 1.0 0.06250000 -0.06250000 -0.00000000 1.0 0.04687500 -0.04687500 0.00000000 1.0 0.03125000 -0.03125000 -0.00000000 1.0 0.01562500 -0.01562500 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01562500 -0.00000000 0.01562500 1.0 -0.03125000 -0.00000000 0.03125000 1.0 -0.04687500 0.00000000 0.04687500 1.0 -0.06250000 -0.00000000 0.06250000 1.0 -0.07812500 -0.00000000 0.07812500 1.0 -0.09375000 0.00000000 0.09375000 1.0 -0.10937500 0.00000000 0.10937500 1.0 -0.12500000 -0.00000000 0.12500000 1.0 -0.14062500 -0.00000000 0.14062500 1.0 -0.15625000 -0.00000000 0.15625000 1.0 -0.17187500 0.00000000 0.17187500 1.0 -0.18750000 0.00000000 0.18750000 1.0 -0.20312500 -0.00000000 0.20312500 1.0 -0.21875000 0.00000000 0.21875000 1.0 -0.23437500 -0.00000000 0.23437500 1.0 -0.25000000 -0.00000000 0.25000000 1.0 -0.26562500 0.00000000 0.26562500 1.0 -0.28125000 -0.00000000 0.28125000 1.0 -0.29687500 0.00000000 0.29687500 1.0 -0.31250000 -0.00000000 0.31250000 1.0 -0.32812500 0.00000000 0.32812500 1.0 -0.34375000 0.00000000 0.34375000 1.0 -0.35937500 -0.00000000 0.35937500 1.0 -0.37500000 0.00000000 0.37500000 1.0 -0.39062500 -0.00000000 0.39062500 1.0 -0.40625000 -0.00000000 0.40625000 1.0 -0.42187500 -0.00000000 0.42187500 1.0 -0.43750000 0.00000000 0.43750000 1.0 -0.45312500 -0.00000000 0.45312500 1.0 -0.46875000 -0.00000000 0.46875000 1.0 -0.48437500 -0.00000000 0.48437500 1.0 -0.50000000 -0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48863636 -0.48863636 0.48863636 1.0 -0.47727273 -0.47727273 0.47727273 1.0 -0.46590909 -0.46590909 0.46590909 1.0 -0.45454545 -0.45454545 0.45454545 1.0 -0.44318182 -0.44318182 0.44318182 1.0 -0.43181818 -0.43181818 0.43181818 1.0 -0.42045455 -0.42045455 0.42045455 1.0 -0.40909091 -0.40909091 0.40909091 1.0 -0.39772727 -0.39772727 0.39772727 1.0 -0.38636364 -0.38636364 0.38636364 1.0 -0.37500000 -0.37500000 0.37500000 1.0 -0.36363636 -0.36363636 0.36363636 1.0 -0.35227273 -0.35227273 0.35227273 1.0 -0.34090909 -0.34090909 0.34090909 1.0 -0.32954545 -0.32954545 0.32954545 1.0 -0.31818182 -0.31818182 0.31818182 1.0 -0.30681818 -0.30681818 0.30681818 1.0 -0.29545455 -0.29545455 0.29545455 1.0 -0.28409091 -0.28409091 0.28409091 1.0 -0.27272727 -0.27272727 0.27272727 1.0 -0.26136364 -0.26136364 0.26136364 1.0 -0.25000000 -0.25000000 0.25000000 1.0 -0.23863636 -0.23863636 0.23863636 1.0 -0.22727273 -0.22727273 0.22727273 1.0 -0.21590909 -0.21590909 0.21590909 1.0 -0.20454545 -0.20454545 0.20454545 1.0 -0.19318182 -0.19318182 0.19318182 1.0 -0.18181818 -0.18181818 0.18181818 1.0 -0.17045455 -0.17045455 0.17045455 1.0 -0.15909091 -0.15909091 0.15909091 1.0 -0.14772727 -0.14772727 0.14772727 1.0 -0.13636364 -0.13636364 0.13636364 1.0 -0.12500000 -0.12500000 0.12500000 1.0 -0.11363636 -0.11363636 0.11363636 1.0 -0.10227273 -0.10227273 0.10227273 1.0 -0.09090909 -0.09090909 0.09090909 1.0 -0.07954545 -0.07954545 0.07954545 1.0 -0.06818182 -0.06818182 0.06818182 1.0 -0.05681818 -0.05681818 0.05681818 1.0 -0.04545455 -0.04545455 0.04545455 1.0 -0.03409091 -0.03409091 0.03409091 1.0 -0.02272727 -0.02272727 0.02272727 1.0 -0.01136364 -0.01136364 0.01136364 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02173913 1.0 0.00000000 0.00000000 0.04347826 1.0 0.00000000 0.00000000 0.06521739 1.0 0.00000000 0.00000000 0.08695652 1.0 0.00000000 0.00000000 0.10869565 1.0 0.00000000 0.00000000 0.13043478 1.0 0.00000000 0.00000000 0.15217391 1.0 0.00000000 0.00000000 0.17391304 1.0 0.00000000 0.00000000 0.19565217 1.0 0.00000000 0.00000000 0.21739130 1.0 0.00000000 0.00000000 0.23913043 1.0 0.00000000 0.00000000 0.26086957 1.0 0.00000000 0.00000000 0.28260870 1.0 0.00000000 0.00000000 0.30434783 1.0 0.00000000 0.00000000 0.32608696 1.0 0.00000000 0.00000000 0.34782609 1.0 0.00000000 0.00000000 0.36956522 1.0 0.00000000 0.00000000 0.39130435 1.0 0.00000000 0.00000000 0.41304348 1.0 0.00000000 0.00000000 0.43478261 1.0 0.00000000 0.00000000 0.45652174 1.0 0.00000000 0.00000000 0.47826087 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48214286 0.48214286 1.0 0.00000000 -0.46428571 0.46428571 1.0 0.00000000 -0.44642857 0.44642857 1.0 0.00000000 -0.42857143 0.42857143 1.0 0.00000000 -0.41071429 0.41071429 1.0 0.00000000 -0.39285714 0.39285714 1.0 0.00000000 -0.37500000 0.37500000 1.0 0.00000000 -0.35714286 0.35714286 1.0 0.00000000 -0.33928571 0.33928571 1.0 0.00000000 -0.32142857 0.32142857 1.0 0.00000000 -0.30357143 0.30357143 1.0 0.00000000 -0.28571429 0.28571429 1.0 0.00000000 -0.26785714 0.26785714 1.0 0.00000000 -0.25000000 0.25000000 1.0 0.00000000 -0.23214286 0.23214286 1.0 0.00000000 -0.21428571 0.21428571 1.0 0.00000000 -0.19642857 0.19642857 1.0 0.00000000 -0.17857143 0.17857143 1.0 0.00000000 -0.16071429 0.16071429 1.0 0.00000000 -0.14285714 0.14285714 1.0 0.00000000 -0.12500000 0.12500000 1.0 0.00000000 -0.10714286 0.10714286 1.0 0.00000000 -0.08928571 0.08928571 1.0 0.00000000 -0.07142857 0.07142857 1.0 0.00000000 -0.05357143 0.05357143 1.0 0.00000000 -0.03571429 0.03571429 1.0 0.00000000 -0.01785714 0.01785714 1.0 0.00000000 0.00000000 0.00000000 1.0