! Pwscf input file created with ciftopw.py ! Compound: K3MnCrO8 &control calculation = 'bands' prefix = 'K3MnCrO8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8344493172381284 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.7270514415535240 celldm(5) = 0.7270514415535240 celldm(6) = 0.7270514415535240 nat = 13 ntyp = 4 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 230 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 0.00885828 -0.00885828 1.0 0.50000000 0.01771656 -0.01771656 1.0 0.50000000 0.02657484 -0.02657484 1.0 0.50000000 0.03543312 -0.03543312 1.0 0.50000000 0.04429140 -0.04429140 1.0 0.50000000 0.05314968 -0.05314968 1.0 0.50000000 0.06200796 -0.06200796 1.0 0.50000000 0.07086624 -0.07086624 1.0 0.50000000 0.07972452 -0.07972452 1.0 0.50000000 0.08858280 -0.08858280 1.0 0.50000000 0.09744108 -0.09744108 1.0 0.50000000 0.10629936 -0.10629936 1.0 0.50000000 0.11515764 -0.11515764 1.0 0.50000000 0.12401592 -0.12401592 1.0 0.50000000 0.13287420 -0.13287420 1.0 0.50000000 0.14173248 -0.14173248 1.0 0.50000000 0.15059076 -0.15059076 1.0 0.50000000 0.15944904 -0.15944904 1.0 0.50000000 0.16830732 -0.16830732 1.0 0.50000000 0.17716560 -0.17716560 1.0 0.50000000 0.18602388 -0.18602388 1.0 0.50000000 0.19488216 -0.19488216 1.0 0.50000000 0.20374044 -0.20374044 1.0 0.79625956 0.50000000 0.20374044 1.0 0.78728200 0.50000000 0.21271800 1.0 0.77830444 0.50000000 0.22169556 1.0 0.76932687 0.50000000 0.23067313 1.0 0.76034931 0.50000000 0.23965069 1.0 0.75137175 0.50000000 0.24862825 1.0 0.74239419 0.50000000 0.25760581 1.0 0.73341662 0.50000000 0.26658338 1.0 0.72443906 0.50000000 0.27556094 1.0 0.71546150 0.50000000 0.28453850 1.0 0.70648394 0.50000000 0.29351606 1.0 0.69750637 0.50000000 0.30249363 1.0 0.68852881 0.50000000 0.31147119 1.0 0.67955125 0.50000000 0.32044875 1.0 0.67057369 0.50000000 0.32942631 1.0 0.66159612 0.50000000 0.33840388 1.0 0.65261856 0.50000000 0.34738144 1.0 0.64364100 0.50000000 0.35635900 1.0 0.63466344 0.50000000 0.36533656 1.0 0.62568587 0.50000000 0.37431413 1.0 0.61670831 0.50000000 0.38329169 1.0 0.60773075 0.50000000 0.39226925 1.0 0.59875319 0.50000000 0.40124681 1.0 0.58977562 0.50000000 0.41022438 1.0 0.58079806 0.50000000 0.41920194 1.0 0.57182050 0.50000000 0.42817950 1.0 0.56284294 0.50000000 0.43715706 1.0 0.55386537 0.50000000 0.44613463 1.0 0.54488781 0.50000000 0.45511219 1.0 0.53591025 0.50000000 0.46408975 1.0 0.52693269 0.50000000 0.47306731 1.0 0.51795512 0.50000000 0.48204488 1.0 0.50897756 0.50000000 0.49102244 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47826087 0.47826087 0.47826087 1.0 0.45652174 0.45652174 0.45652174 1.0 0.43478261 0.43478261 0.43478261 1.0 0.41304348 0.41304348 0.41304348 1.0 0.39130435 0.39130435 0.39130435 1.0 0.36956522 0.36956522 0.36956522 1.0 0.34782609 0.34782609 0.34782609 1.0 0.32608696 0.32608696 0.32608696 1.0 0.30434783 0.30434783 0.30434783 1.0 0.28260870 0.28260870 0.28260870 1.0 0.26086957 0.26086957 0.26086957 1.0 0.23913043 0.23913043 0.23913043 1.0 0.21739130 0.21739130 0.21739130 1.0 0.19565217 0.19565217 0.19565217 1.0 0.17391304 0.17391304 0.17391304 1.0 0.15217391 0.15217391 0.15217391 1.0 0.13043478 0.13043478 0.13043478 1.0 0.10869565 0.10869565 0.10869565 1.0 0.08695652 0.08695652 0.08695652 1.0 0.06521739 0.06521739 0.06521739 1.0 0.04347826 0.04347826 0.04347826 1.0 0.02173913 0.02173913 0.02173913 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00902231 0.00000000 -0.00902231 1.0 0.01804463 0.00000000 -0.01804463 1.0 0.02706694 0.00000000 -0.02706694 1.0 0.03608925 0.00000000 -0.03608925 1.0 0.04511157 0.00000000 -0.04511157 1.0 0.05413388 0.00000000 -0.05413388 1.0 0.06315619 0.00000000 -0.06315619 1.0 0.07217851 0.00000000 -0.07217851 1.0 0.08120082 0.00000000 -0.08120082 1.0 0.09022313 0.00000000 -0.09022313 1.0 0.09924545 0.00000000 -0.09924545 1.0 0.10826776 0.00000000 -0.10826776 1.0 0.11729007 0.00000000 -0.11729007 1.0 0.12631239 0.00000000 -0.12631239 1.0 0.13533470 0.00000000 -0.13533470 1.0 0.14435701 0.00000000 -0.14435701 1.0 0.15337933 0.00000000 -0.15337933 1.0 0.16240164 0.00000000 -0.16240164 1.0 0.17142395 0.00000000 -0.17142395 1.0 0.18044627 0.00000000 -0.18044627 1.0 0.18946858 0.00000000 -0.18946858 1.0 0.19849089 0.00000000 -0.19849089 1.0 0.20751321 0.00000000 -0.20751321 1.0 0.21653552 0.00000000 -0.21653552 1.0 0.22555783 0.00000000 -0.22555783 1.0 0.23458015 0.00000000 -0.23458015 1.0 0.24360246 0.00000000 -0.24360246 1.0 0.25262477 0.00000000 -0.25262477 1.0 0.26164709 0.00000000 -0.26164709 1.0 0.27066940 0.00000000 -0.27066940 1.0 0.27969171 0.00000000 -0.27969171 1.0 0.28871403 0.00000000 -0.28871403 1.0 0.29773634 0.00000000 -0.29773634 1.0 0.30675865 0.00000000 -0.30675865 1.0 0.31578097 -0.00000000 -0.31578097 1.0 0.32480328 0.00000000 -0.32480328 1.0 0.33382559 0.00000000 -0.33382559 1.0 0.34284791 0.00000000 -0.34284791 1.0 0.35187022 0.00000000 -0.35187022 1.0 0.64812978 0.35187022 0.00000000 1.0 0.63941626 0.36058374 0.00000000 1.0 0.63070275 0.36929725 0.00000000 1.0 0.62198923 0.37801077 0.00000000 1.0 0.61327571 0.38672429 0.00000000 1.0 0.60456220 0.39543780 0.00000000 1.0 0.59584868 0.40415132 0.00000000 1.0 0.58713516 0.41286484 0.00000000 1.0 0.57842165 0.42157835 0.00000000 1.0 0.56970813 0.43029187 0.00000000 1.0 0.56099462 0.43900538 0.00000000 1.0 0.55228110 0.44771890 0.00000000 1.0 0.54356758 0.45643242 0.00000000 1.0 0.53485407 0.46514593 0.00000000 1.0 0.52614055 0.47385945 0.00000000 1.0 0.51742703 0.48257297 0.00000000 1.0 0.50871352 0.49128648 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51645886 0.51645886 0.02263783 1.0 0.53291773 0.53291773 0.04527565 1.0 0.54937659 0.54937659 0.06791348 1.0 0.56583546 0.56583546 0.09055131 1.0 0.58229432 0.58229432 0.11318913 1.0 0.59875319 0.59875319 0.13582696 1.0 0.61521205 0.61521205 0.15846479 1.0 0.63167092 0.63167092 0.18110261 1.0 0.64812978 0.64812978 0.20374044 1.0 0.64812978 0.64812978 0.20374044 1.0 0.64283943 0.64283943 0.21432114 1.0 0.63754908 0.63754908 0.22490184 1.0 0.63225873 0.63225873 0.23548254 1.0 0.62696838 0.62696838 0.24606323 1.0 0.62167803 0.62167803 0.25664393 1.0 0.61638768 0.61638768 0.26722463 1.0 0.61109734 0.61109734 0.27780533 1.0 0.60580699 0.60580699 0.28838603 1.0 0.60051664 0.60051664 0.29896673 1.0 0.59522629 0.59522629 0.30954743 1.0 0.58993594 0.58993594 0.32012812 1.0 0.58464559 0.58464559 0.33070882 1.0 0.57935524 0.57935524 0.34128952 1.0 0.57406489 0.57406489 0.35187022 1.0 0.56877454 0.56877454 0.36245092 1.0 0.56348419 0.56348419 0.37303162 1.0 0.55819384 0.55819384 0.38361232 1.0 0.55290349 0.55290349 0.39419301 1.0 0.54761314 0.54761314 0.40477371 1.0 0.54232279 0.54232279 0.41535441 1.0 0.53703245 0.53703245 0.42593511 1.0 0.53174210 0.53174210 0.43651581 1.0 0.52645175 0.52645175 0.44709651 1.0 0.52116140 0.52116140 0.45767721 1.0 0.51587105 0.51587105 0.46825790 1.0 0.51058070 0.51058070 0.47883860 1.0 0.50529035 0.50529035 0.48941930 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51851622 0.02199189 0.02199189 1.0 0.53703245 0.04398378 0.04398378 1.0 0.55554867 0.06597567 0.06597567 1.0 0.57406489 0.08796755 0.08796755 1.0 0.59258111 0.10995944 0.10995944 1.0 0.61109734 0.13195133 0.13195133 1.0 0.62961356 0.15394322 0.15394322 1.0 0.64812978 0.17593511 0.17593511 1.0 0.66664600 0.19792700 0.19792700 1.0 0.68516223 0.21991889 0.21991889 1.0 0.70367845 0.24191078 0.24191078 1.0 0.72219467 0.26390266 0.26390266 1.0 0.74071089 0.28589455 0.28589455 1.0 0.75922712 0.30788644 0.30788644 1.0 0.77774334 0.32987833 0.32987833 1.0 0.79625956 0.35187022 0.35187022 1.0