! Pwscf input file created with ciftopw.py ! Compound: BaMn2O8 &control calculation = 'bands' prefix = 'BaMn2O8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.9037904236051837 celldm(2) = 0.8711790527291968 celldm(3) = 0.7397508521324517 celldm(4) = 0.2375527018604714 celldm(5) = 0.5327999143523848 celldm(6) = 0.6954492391015468 nat = 22 ntyp = 3 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 280 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.00000000 0.01851852 1.0 0.03703704 0.00000000 0.03703704 1.0 0.05555556 0.00000000 0.05555556 1.0 0.07407407 0.00000000 0.07407407 1.0 0.09259259 0.00000000 0.09259259 1.0 0.11111111 0.00000000 0.11111111 1.0 0.12962963 0.00000000 0.12962963 1.0 0.14814815 0.00000000 0.14814815 1.0 0.16666667 0.00000000 0.16666667 1.0 0.18518519 0.00000000 0.18518519 1.0 0.20370370 0.00000000 0.20370370 1.0 0.22222222 0.00000000 0.22222222 1.0 0.24074074 0.00000000 0.24074074 1.0 0.25925926 0.00000000 0.25925926 1.0 0.27777778 0.00000000 0.27777778 1.0 0.29629630 0.00000000 0.29629630 1.0 0.31481481 0.00000000 0.31481481 1.0 0.33333333 0.00000000 0.33333333 1.0 0.35185185 0.00000000 0.35185185 1.0 0.37037037 0.00000000 0.37037037 1.0 0.38888889 0.00000000 0.38888889 1.0 0.40740741 0.00000000 0.40740741 1.0 0.42592593 0.00000000 0.42592593 1.0 0.44444444 0.00000000 0.44444444 1.0 0.46296296 0.00000000 0.46296296 1.0 0.48148148 0.00000000 0.48148148 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.52272727 0.02272727 0.50000000 1.0 0.54545455 0.04545455 0.50000000 1.0 0.56818182 0.06818182 0.50000000 1.0 0.59090909 0.09090909 0.50000000 1.0 0.61363636 0.11363636 0.50000000 1.0 0.63636364 0.13636364 0.50000000 1.0 0.65909091 0.15909091 0.50000000 1.0 0.68181818 0.18181818 0.50000000 1.0 0.70454545 0.20454545 0.50000000 1.0 0.72727273 0.22727273 0.50000000 1.0 0.75000000 0.25000000 0.50000000 1.0 0.77272727 0.27272727 0.50000000 1.0 0.79545455 0.29545455 0.50000000 1.0 0.81818182 0.31818182 0.50000000 1.0 0.84090909 0.34090909 0.50000000 1.0 0.86363636 0.36363636 0.50000000 1.0 0.88636364 0.38636364 0.50000000 1.0 0.90909091 0.40909091 0.50000000 1.0 0.93181818 0.43181818 0.50000000 1.0 0.95454545 0.45454545 0.50000000 1.0 0.97727273 0.47727273 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 0.98148148 0.50000000 0.48148148 1.0 0.96296296 0.50000000 0.46296296 1.0 0.94444444 0.50000000 0.44444444 1.0 0.92592593 0.50000000 0.42592593 1.0 0.90740741 0.50000000 0.40740741 1.0 0.88888889 0.50000000 0.38888889 1.0 0.87037037 0.50000000 0.37037037 1.0 0.85185185 0.50000000 0.35185185 1.0 0.83333333 0.50000000 0.33333333 1.0 0.81481481 0.50000000 0.31481481 1.0 0.79629630 0.50000000 0.29629630 1.0 0.77777778 0.50000000 0.27777778 1.0 0.75925926 0.50000000 0.25925926 1.0 0.74074074 0.50000000 0.24074074 1.0 0.72222222 0.50000000 0.22222222 1.0 0.70370370 0.50000000 0.20370370 1.0 0.68518519 0.50000000 0.18518519 1.0 0.66666667 0.50000000 0.16666667 1.0 0.64814815 0.50000000 0.14814815 1.0 0.62962963 0.50000000 0.12962963 1.0 0.61111111 0.50000000 0.11111111 1.0 0.59259259 0.50000000 0.09259259 1.0 0.57407407 0.50000000 0.07407407 1.0 0.55555556 0.50000000 0.05555556 1.0 0.53703704 0.50000000 0.03703704 1.0 0.51851852 0.50000000 0.01851852 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47727273 0.47727273 0.00000000 1.0 0.45454545 0.45454545 0.00000000 1.0 0.43181818 0.43181818 0.00000000 1.0 0.40909091 0.40909091 0.00000000 1.0 0.38636364 0.38636364 0.00000000 1.0 0.36363636 0.36363636 0.00000000 1.0 0.34090909 0.34090909 0.00000000 1.0 0.31818182 0.31818182 0.00000000 1.0 0.29545455 0.29545455 0.00000000 1.0 0.27272727 0.27272727 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.22727273 0.22727273 0.00000000 1.0 0.20454545 0.20454545 0.00000000 1.0 0.18181818 0.18181818 0.00000000 1.0 0.15909091 0.15909091 0.00000000 1.0 0.13636364 0.13636364 0.00000000 1.0 0.11363636 0.11363636 0.00000000 1.0 0.09090909 0.09090909 0.00000000 1.0 0.06818182 0.06818182 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.02272727 0.02272727 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01172219 0.01172219 1.0 0.00000000 0.02344438 0.02344438 1.0 0.00000000 0.03516657 0.03516657 1.0 0.00000000 0.04688877 0.04688877 1.0 0.00000000 0.05861096 0.05861096 1.0 0.00000000 0.07033315 0.07033315 1.0 0.00000000 0.08205534 0.08205534 1.0 0.00000000 0.09377753 0.09377753 1.0 0.00000000 0.10549972 0.10549972 1.0 0.00000000 0.11722192 0.11722192 1.0 0.00000000 0.12894411 0.12894411 1.0 0.00000000 0.14066630 0.14066630 1.0 0.00000000 0.15238849 0.15238849 1.0 0.00000000 0.16411068 0.16411068 1.0 0.00000000 0.17583287 0.17583287 1.0 0.00000000 0.18755506 0.18755506 1.0 0.00000000 0.19927726 0.19927726 1.0 0.00000000 0.21099945 0.21099945 1.0 0.00000000 0.22272164 0.22272164 1.0 0.00000000 0.23444383 0.23444383 1.0 0.00000000 0.24616602 0.24616602 1.0 0.00000000 0.25788821 0.25788821 1.0 0.00000000 0.26961040 0.26961040 1.0 0.00000000 0.28133260 0.28133260 1.0 0.00000000 0.29305479 0.29305479 1.0 0.00000000 0.30477698 0.30477698 1.0 0.00000000 0.31649917 0.31649917 1.0 0.00000000 0.32822136 0.32822136 1.0 0.00000000 0.33994355 0.33994355 1.0 0.00000000 0.35166575 0.35166575 1.0 0.00000000 0.36338794 0.36338794 1.0 0.00000000 0.37511013 0.37511013 1.0 0.00000000 0.38683232 0.38683232 1.0 0.00000000 0.39855451 0.39855451 1.0 0.00000000 0.41027670 0.41027670 1.0 0.00000000 0.41027670 0.41027670 1.0 0.01562500 0.40420762 0.41983262 1.0 0.03125000 0.39813853 0.42938853 1.0 0.04687500 0.39206945 0.43894445 1.0 0.06250000 0.38600036 0.44850036 1.0 0.07812500 0.37993127 0.45805627 1.0 0.09375000 0.37386219 0.46761219 1.0 0.10937500 0.36779310 0.47716810 1.0 0.12500000 0.36172402 0.48672402 1.0 0.14062500 0.35565493 0.49627993 1.0 0.15625000 0.34958584 0.50583584 1.0 0.17187500 0.34351676 0.51539176 1.0 0.18750000 0.33744767 0.52494767 1.0 0.20312500 0.33137859 0.53450359 1.0 0.21875000 0.32530950 0.54405950 1.0 0.23437500 0.31924042 0.55361542 1.0 0.25000000 0.31317133 0.56317133 1.0 0.26562500 0.30710224 0.57272724 1.0 0.28125000 0.30103316 0.58228316 1.0 0.29687500 0.29496407 0.59183907 1.0 0.31250000 0.28889499 0.60139499 1.0 0.32812500 0.28282590 0.61095090 1.0 0.34375000 0.27675682 0.62050682 1.0 0.35937500 0.27068773 0.63006273 1.0 0.37500000 0.26461864 0.63961864 1.0 0.39062500 0.25854956 0.64917456 1.0 0.40625000 0.25248047 0.65873047 1.0 0.42187500 0.24641139 0.66828639 1.0 0.43750000 0.24034230 0.67784230 1.0 0.45312500 0.23427321 0.68739821 1.0 0.46875000 0.22820413 0.69695413 1.0 0.48437500 0.22213504 0.70651004 1.0 0.50000000 0.21606596 0.71606596 1.0 0.50000000 0.21606596 0.71606596 1.0 0.50000000 0.20469406 0.70469406 1.0 0.50000000 0.19332217 0.69332217 1.0 0.50000000 0.18195028 0.68195028 1.0 0.50000000 0.17057839 0.67057839 1.0 0.50000000 0.15920649 0.65920649 1.0 0.50000000 0.14783460 0.64783460 1.0 0.50000000 0.13646271 0.63646271 1.0 0.50000000 0.12509082 0.62509082 1.0 0.50000000 0.11371892 0.61371892 1.0 0.50000000 0.10234703 0.60234703 1.0 0.50000000 0.09097514 0.59097514 1.0 0.50000000 0.07960325 0.57960325 1.0 0.50000000 0.06823135 0.56823135 1.0 0.50000000 0.05685946 0.55685946 1.0 0.50000000 0.04548757 0.54548757 1.0 0.50000000 0.03411568 0.53411568 1.0 0.50000000 0.02274378 0.52274378 1.0 0.50000000 0.01137189 0.51137189 1.0 0.50000000 0.00000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 1.00000000 0.51121541 0.51121541 1.0 1.00000000 0.52243082 0.52243082 1.0 1.00000000 0.53364624 0.53364624 1.0 1.00000000 0.54486165 0.54486165 1.0 1.00000000 0.55607706 0.55607706 1.0 1.00000000 0.56729247 0.56729247 1.0 1.00000000 0.57850788 0.57850788 1.0 1.00000000 0.58972330 0.58972330 1.0 0.00000000 0.41027670 0.41027670 1.0 0.02083333 0.42584576 0.40501243 1.0 0.04166667 0.44141481 0.39974815 1.0 0.06250000 0.45698387 0.39448387 1.0 0.08333333 0.47255293 0.38921959 1.0 0.10416667 0.48812198 0.38395532 1.0 0.12500000 0.50369104 0.37869104 1.0 0.14583333 0.51926009 0.37342676 1.0 0.16666667 0.53482915 0.36816248 1.0 0.18750000 0.55039821 0.36289821 1.0 0.20833333 0.56596726 0.35763393 1.0 0.22916667 0.58153632 0.35236965 1.0 0.25000000 0.59710537 0.34710537 1.0 0.27083333 0.61267443 0.34184110 1.0 0.29166667 0.62824348 0.33657682 1.0 0.31250000 0.64381254 0.33131254 1.0 0.33333333 0.65938160 0.32604826 1.0 0.35416667 0.67495065 0.32078399 1.0 0.37500000 0.69051971 0.31551971 1.0 0.39583333 0.70608876 0.31025543 1.0 0.41666667 0.72165782 0.30499115 1.0 0.43750000 0.73722688 0.29972688 1.0 0.45833333 0.75279593 0.29446260 1.0 0.47916667 0.76836499 0.28919832 1.0 0.50000000 0.78393404 0.28393404 1.0 0.50000000 0.78393404 0.28393404 1.0 0.50000000 0.77257668 0.27257668 1.0 0.50000000 0.76121932 0.26121932 1.0 0.50000000 0.74986196 0.24986196 1.0 0.50000000 0.73850460 0.23850460 1.0 0.50000000 0.72714723 0.22714723 1.0 0.50000000 0.71578987 0.21578987 1.0 0.50000000 0.70443251 0.20443251 1.0 0.50000000 0.69307515 0.19307515 1.0 0.50000000 0.68171779 0.18171779 1.0 0.50000000 0.67036043 0.17036043 1.0 0.50000000 0.65900306 0.15900306 1.0 0.50000000 0.64764570 0.14764570 1.0 0.50000000 0.63628834 0.13628834 1.0 0.50000000 0.62493098 0.12493098 1.0 0.50000000 0.61357362 0.11357362 1.0 0.50000000 0.60221626 0.10221626 1.0 0.50000000 0.59085889 0.09085889 1.0 0.50000000 0.57950153 0.07950153 1.0 0.50000000 0.56814417 0.06814417 1.0 0.50000000 0.55678681 0.05678681 1.0 0.50000000 0.54542945 0.04542945 1.0 0.50000000 0.53407209 0.03407209 1.0 0.50000000 0.52271472 0.02271472 1.0 0.50000000 0.51135736 0.01135736 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48214286 0.48214286 0.48214286 1.0 0.46428571 0.46428571 0.46428571 1.0 0.44642857 0.44642857 0.44642857 1.0 0.42857143 0.42857143 0.42857143 1.0 0.41071429 0.41071429 0.41071429 1.0 0.39285714 0.39285714 0.39285714 1.0 0.37500000 0.37500000 0.37500000 1.0 0.35714286 0.35714286 0.35714286 1.0 0.33928571 0.33928571 0.33928571 1.0 0.32142857 0.32142857 0.32142857 1.0 0.30357143 0.30357143 0.30357143 1.0 0.28571429 0.28571429 0.28571429 1.0 0.26785714 0.26785714 0.26785714 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23214286 0.23214286 0.23214286 1.0 0.21428571 0.21428571 0.21428571 1.0 0.19642857 0.19642857 0.19642857 1.0 0.17857143 0.17857143 0.17857143 1.0 0.16071429 0.16071429 0.16071429 1.0 0.14285714 0.14285714 0.14285714 1.0 0.12500000 0.12500000 0.12500000 1.0 0.10714286 0.10714286 0.10714286 1.0 0.08928571 0.08928571 0.08928571 1.0 0.07142857 0.07142857 0.07142857 1.0 0.05357143 0.05357143 0.05357143 1.0 0.03571429 0.03571429 0.03571429 1.0 0.01785714 0.01785714 0.01785714 1.0 0.00000000 0.00000000 0.00000000 1.0