! Pwscf input file created with ciftopw.py ! Compound: MnMoO4 &control calculation = 'bands' prefix = 'MnMoO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3675313869618506 celldm(2) = 1.0000000000000000 celldm(3) = 1.0097835081646196 celldm(4) = 0.2074411784481753 celldm(5) = 0.2074411784481753 celldm(6) = 0.0951551522893969 nat = 24 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 213 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.01562500 0.00000000 1.0 0.03125000 0.03125000 0.00000000 1.0 0.04687500 0.04687500 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.07812500 0.07812500 -0.00000000 1.0 0.09375000 0.09375000 0.00000000 1.0 0.10937500 0.10937500 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.14062500 0.14062500 0.00000000 1.0 0.15625000 0.15625000 -0.00000000 1.0 0.17187500 0.17187500 0.00000000 1.0 0.18750000 0.18750000 0.00000000 1.0 0.20312500 0.20312500 0.00000000 1.0 0.21875000 0.21875000 0.00000000 1.0 0.23437500 0.23437500 -0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26562500 0.26562500 0.00000000 1.0 0.28125000 0.28125000 0.00000000 1.0 0.29687500 0.29687500 0.00000000 1.0 0.31250000 0.31250000 -0.00000000 1.0 0.32812500 0.32812500 0.00000000 1.0 0.34375000 0.34375000 0.00000000 1.0 0.35937500 0.35937500 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.39062500 0.39062500 0.00000000 1.0 0.40625000 0.40625000 0.00000000 1.0 0.42187500 0.42187500 0.00000000 1.0 0.43750000 0.43750000 0.00000000 1.0 0.45312500 0.45312500 -0.00000000 1.0 0.46875000 0.46875000 -0.00000000 1.0 0.48437500 0.48437500 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50458880 0.50458880 0.02233738 1.0 0.50917760 0.50917760 0.04467476 1.0 0.51376639 0.51376639 0.06701214 1.0 0.51835519 0.51835519 0.08934952 1.0 0.52294399 0.52294399 0.11168690 1.0 0.52753279 0.52753279 0.13402428 1.0 0.53212159 0.53212159 0.15636166 1.0 0.53671038 0.53671038 0.17869904 1.0 0.54129918 0.54129918 0.20103642 1.0 0.54588798 0.54588798 0.22337380 1.0 0.55047678 0.55047678 0.24571118 1.0 0.55506557 0.55506557 0.26804856 1.0 0.55965437 0.55965437 0.29038594 1.0 0.56424317 0.56424317 0.31272332 1.0 0.56883197 0.56883197 0.33506070 1.0 0.56883197 0.56883197 0.33506070 1.0 0.56194877 0.56194877 0.35155463 1.0 0.55506557 0.55506557 0.36804856 1.0 0.54818238 0.54818238 0.38454249 1.0 0.54129918 0.54129918 0.40103642 1.0 0.53441598 0.53441598 0.41753035 1.0 0.52753279 0.52753279 0.43402428 1.0 0.52064959 0.52064959 0.45051821 1.0 0.51376639 0.51376639 0.46701214 1.0 0.50688320 0.50688320 0.48350607 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51474140 0.48525860 0.50000000 1.0 0.52948281 0.47051719 0.50000000 1.0 0.54422421 0.45577579 0.50000000 1.0 0.55896562 0.44103438 0.50000000 1.0 0.57370702 0.42629298 0.50000000 1.0 0.58844842 0.41155158 0.50000000 1.0 0.60318983 0.39681017 0.50000000 1.0 0.61793123 0.38206877 0.50000000 1.0 0.38206877 -0.38206877 0.50000000 1.0 0.36737382 -0.36737382 0.50000000 1.0 0.35267886 -0.35267886 0.50000000 1.0 0.33798391 -0.33798391 0.50000000 1.0 0.32328896 -0.32328896 0.50000000 1.0 0.30859401 -0.30859401 0.50000000 1.0 0.29389905 -0.29389905 0.50000000 1.0 0.27920410 -0.27920410 0.50000000 1.0 0.26450915 -0.26450915 0.50000000 1.0 0.24981419 -0.24981419 0.50000000 1.0 0.23511924 -0.23511924 0.50000000 1.0 0.22042429 -0.22042429 0.50000000 1.0 0.20572934 -0.20572934 0.50000000 1.0 0.19103438 -0.19103438 0.50000000 1.0 0.17633943 -0.17633943 0.50000000 1.0 0.16164448 -0.16164448 0.50000000 1.0 0.14694953 -0.14694953 0.50000000 1.0 0.13225457 -0.13225457 0.50000000 1.0 0.11755962 -0.11755962 0.50000000 1.0 0.10286467 -0.10286467 0.50000000 1.0 0.08816972 -0.08816972 0.50000000 1.0 0.07347476 -0.07347476 0.50000000 1.0 0.05877981 -0.05877981 0.50000000 1.0 0.04408486 -0.04408486 0.50000000 1.0 0.02938991 -0.02938991 0.50000000 1.0 0.01469495 -0.01469495 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01658339 0.01658339 0.50634382 1.0 0.03316677 0.03316677 0.51268764 1.0 0.04975016 0.04975016 0.51903146 1.0 0.06633354 0.06633354 0.52537528 1.0 0.08291693 0.08291693 0.53171910 1.0 0.09950031 0.09950031 0.53806291 1.0 0.11608370 0.11608370 0.54440673 1.0 0.13266709 0.13266709 0.55075055 1.0 0.14925047 0.14925047 0.55709437 1.0 0.16583386 0.16583386 0.56343819 1.0 0.18241724 0.18241724 0.56978201 1.0 0.19900063 0.19900063 0.57612583 1.0 0.21558402 0.21558402 0.58246965 1.0 0.23216740 0.23216740 0.58881347 1.0 0.24875079 0.24875079 0.59515729 1.0 0.26533417 0.26533417 0.60150111 1.0 0.28191756 0.28191756 0.60784493 1.0 0.29850094 0.29850094 0.61418874 1.0 0.31508433 0.31508433 0.62053256 1.0 0.33166772 0.33166772 0.62687638 1.0 0.34825110 0.34825110 0.63322020 1.0 0.36483449 0.36483449 0.63956402 1.0 0.38141787 0.38141787 0.64590784 1.0 0.39800126 0.39800126 0.65225166 1.0 0.41458465 0.41458465 0.65859548 1.0 0.43116803 0.43116803 0.66493930 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51291343 0.48708657 0.00000000 1.0 0.52582685 0.47417315 0.00000000 1.0 0.47417315 -0.47417315 0.00000000 1.0 0.45935524 -0.45935524 0.00000000 1.0 0.44453733 -0.44453733 0.00000000 1.0 0.42971942 -0.42971942 0.00000000 1.0 0.41490151 -0.41490151 0.00000000 1.0 0.40008359 -0.40008359 0.00000000 1.0 0.38526568 -0.38526568 0.00000000 1.0 0.37044777 -0.37044777 0.00000000 1.0 0.35562986 -0.35562986 0.00000000 1.0 0.34081195 -0.34081195 0.00000000 1.0 0.32599404 -0.32599404 0.00000000 1.0 0.31117613 -0.31117613 0.00000000 1.0 0.29635822 -0.29635822 0.00000000 1.0 0.28154031 -0.28154031 0.00000000 1.0 0.26672240 -0.26672240 0.00000000 1.0 0.25190449 -0.25190449 0.00000000 1.0 0.23708657 -0.23708657 0.00000000 1.0 0.22226866 -0.22226866 0.00000000 1.0 0.20745075 -0.20745075 0.00000000 1.0 0.19263284 -0.19263284 0.00000000 1.0 0.17781493 -0.17781493 0.00000000 1.0 0.16299702 -0.16299702 0.00000000 1.0 0.14817911 -0.14817911 0.00000000 1.0 0.13336120 -0.13336120 0.00000000 1.0 0.11854329 -0.11854329 0.00000000 1.0 0.10372538 -0.10372538 0.00000000 1.0 0.08890747 -0.08890747 0.00000000 1.0 0.07408955 -0.07408955 0.00000000 1.0 0.05927164 -0.05927164 0.00000000 1.0 0.04445373 -0.04445373 0.00000000 1.0 0.02963582 -0.02963582 0.00000000 1.0 0.01481791 -0.01481791 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02173913 -0.00000000 0.00000000 1.0 0.04347826 -0.00000000 0.00000000 1.0 0.06521739 0.00000000 0.00000000 1.0 0.08695652 -0.00000000 0.00000000 1.0 0.10869565 0.00000000 -0.00000000 1.0 0.13043478 0.00000000 0.00000000 1.0 0.15217391 -0.00000000 -0.00000000 1.0 0.17391304 -0.00000000 0.00000000 1.0 0.19565217 0.00000000 0.00000000 1.0 0.21739130 0.00000000 -0.00000000 1.0 0.23913043 -0.00000000 -0.00000000 1.0 0.26086957 0.00000000 0.00000000 1.0 0.28260870 0.00000000 0.00000000 1.0 0.30434783 -0.00000000 -0.00000000 1.0 0.32608696 -0.00000000 -0.00000000 1.0 0.34782609 -0.00000000 0.00000000 1.0 0.36956522 -0.00000000 -0.00000000 1.0 0.39130435 0.00000000 0.00000000 1.0 0.41304348 0.00000000 -0.00000000 1.0 0.43478261 0.00000000 -0.00000000 1.0 0.45652174 0.00000000 -0.00000000 1.0 0.47826087 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48275862 -0.00000000 0.48275862 1.0 0.46551724 -0.00000000 0.46551724 1.0 0.44827586 -0.00000000 0.44827586 1.0 0.43103448 -0.00000000 0.43103448 1.0 0.41379310 -0.00000000 0.41379310 1.0 0.39655172 -0.00000000 0.39655172 1.0 0.37931034 0.00000000 0.37931034 1.0 0.36206897 0.00000000 0.36206897 1.0 0.34482759 0.00000000 0.34482759 1.0 0.32758621 -0.00000000 0.32758621 1.0 0.31034483 0.00000000 0.31034483 1.0 0.29310345 -0.00000000 0.29310345 1.0 0.27586207 -0.00000000 0.27586207 1.0 0.25862069 -0.00000000 0.25862069 1.0 0.24137931 0.00000000 0.24137931 1.0 0.22413793 0.00000000 0.22413793 1.0 0.20689655 0.00000000 0.20689655 1.0 0.18965517 0.00000000 0.18965517 1.0 0.17241379 0.00000000 0.17241379 1.0 0.15517241 0.00000000 0.15517241 1.0 0.13793103 0.00000000 0.13793103 1.0 0.12068966 -0.00000000 0.12068966 1.0 0.10344828 0.00000000 0.10344828 1.0 0.08620690 0.00000000 0.08620690 1.0 0.06896552 0.00000000 0.06896552 1.0 0.05172414 -0.00000000 0.05172414 1.0 0.03448276 -0.00000000 0.03448276 1.0 0.01724138 0.00000000 0.01724138 1.0 0.00000000 0.00000000 0.00000000 1.0