! Pwscf input file created with pymatgen.py ! Compound: Nb2CrSe4 &control calculation = 'bands' prefix = 'Nb2CrSe4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2898170972268108 celldm(2) = 1.0000000000000000 celldm(3) = 0.8945394891310978 celldm(4) = 0.4140752196064937 celldm(5) = 0.4140752196064937 celldm(6) = 0.8768652814388407 nat = 7 ntyp = 3 ecutwfc = 49.00000000 ecutrho = 457.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Cr 51.9961 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 366 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.01923077 -0.00000000 1.0 0.03846154 0.03846154 -0.00000000 1.0 0.05769231 0.05769231 0.00000000 1.0 0.07692308 0.07692308 -0.00000000 1.0 0.09615385 0.09615385 0.00000000 1.0 0.11538462 0.11538462 0.00000000 1.0 0.13461538 0.13461538 0.00000000 1.0 0.15384615 0.15384615 -0.00000000 1.0 0.17307692 0.17307692 0.00000000 1.0 0.19230769 0.19230769 0.00000000 1.0 0.21153846 0.21153846 0.00000000 1.0 0.23076923 0.23076923 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26923077 0.26923077 0.00000000 1.0 0.28846154 0.28846154 -0.00000000 1.0 0.30769231 0.30769231 -0.00000000 1.0 0.32692308 0.32692308 0.00000000 1.0 0.34615385 0.34615385 0.00000000 1.0 0.36538462 0.36538462 -0.00000000 1.0 0.38461538 0.38461538 0.00000000 1.0 0.40384615 0.40384615 0.00000000 1.0 0.42307692 0.42307692 0.00000000 1.0 0.44230769 0.44230769 0.00000000 1.0 0.46153846 0.46153846 0.00000000 1.0 0.48076923 0.48076923 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50902160 0.50902160 0.01948964 1.0 0.51804320 0.51804320 0.03897928 1.0 0.52706480 0.52706480 0.05846892 1.0 0.53608639 0.53608639 0.07795855 1.0 0.54510799 0.54510799 0.09744819 1.0 0.55412959 0.55412959 0.11693783 1.0 0.56315119 0.56315119 0.13642747 1.0 0.57217279 0.57217279 0.15591711 1.0 0.58119439 0.58119439 0.17540675 1.0 0.59021599 0.59021599 0.19489638 1.0 0.59923759 0.59923759 0.21438602 1.0 0.60825918 0.60825918 0.23387566 1.0 0.61728078 0.61728078 0.25336530 1.0 0.62630238 0.62630238 0.27285494 1.0 0.63532398 0.63532398 0.29234458 1.0 0.64434558 0.64434558 0.31183421 1.0 0.65336718 0.65336718 0.33132385 1.0 0.66238878 0.66238878 0.35081349 1.0 0.67141038 0.67141038 0.37030313 1.0 0.67141038 0.67141038 0.37030313 1.0 0.65916678 0.65916678 0.37956719 1.0 0.64692318 0.64692318 0.38883125 1.0 0.63467958 0.63467958 0.39809532 1.0 0.62243598 0.62243598 0.40735938 1.0 0.61019238 0.61019238 0.41662344 1.0 0.59794879 0.59794879 0.42588750 1.0 0.58570519 0.58570519 0.43515156 1.0 0.57346159 0.57346159 0.44441563 1.0 0.56121799 0.56121799 0.45367969 1.0 0.54897439 0.54897439 0.46294375 1.0 0.53673079 0.53673079 0.47220781 1.0 0.52448720 0.52448720 0.48147188 1.0 0.51224360 0.51224360 0.49073594 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50552246 0.49447754 0.50000000 1.0 0.51104492 0.48895508 0.50000000 1.0 0.51656737 0.48343263 0.50000000 1.0 0.52208983 0.47791017 0.50000000 1.0 0.52761229 0.47238771 0.50000000 1.0 0.53313475 0.46686525 0.50000000 1.0 0.53865721 0.46134279 0.50000000 1.0 0.54417967 0.45582033 0.50000000 1.0 0.54970212 0.45029788 0.50000000 1.0 0.55522458 0.44477542 0.50000000 1.0 0.56074704 0.43925296 0.50000000 1.0 0.56626950 0.43373050 0.50000000 1.0 0.57179196 0.42820804 0.50000000 1.0 0.57731441 0.42268559 0.50000000 1.0 0.58283687 0.41716313 0.50000000 1.0 0.58835933 0.41164067 0.50000000 1.0 0.59388179 0.40611821 0.50000000 1.0 0.59940425 0.40059575 0.50000000 1.0 0.60492670 0.39507330 0.50000000 1.0 0.61044916 0.38955084 0.50000000 1.0 0.61597162 0.38402838 0.50000000 1.0 0.62149408 0.37850592 0.50000000 1.0 0.62701654 0.37298346 0.50000000 1.0 0.63253900 0.36746100 0.50000000 1.0 0.63806145 0.36193855 0.50000000 1.0 0.64358391 0.35641609 0.50000000 1.0 0.64910637 0.35089363 0.50000000 1.0 0.65462883 0.34537117 0.50000000 1.0 0.66015129 0.33984871 0.50000000 1.0 0.66567374 0.33432626 0.50000000 1.0 0.67119620 0.32880380 0.50000000 1.0 0.67671866 0.32328134 0.50000000 1.0 0.68224112 0.31775888 0.50000000 1.0 0.68776358 0.31223642 0.50000000 1.0 0.69328603 0.30671397 0.50000000 1.0 0.69880849 0.30119151 0.50000000 1.0 0.70433095 0.29566905 0.50000000 1.0 0.70985341 0.29014659 0.50000000 1.0 0.71537587 0.28462413 0.50000000 1.0 0.72089833 0.27910167 0.50000000 1.0 0.72642078 0.27357922 0.50000000 1.0 0.73194324 0.26805676 0.50000000 1.0 0.73746570 0.26253430 0.50000000 1.0 0.74298816 0.25701184 0.50000000 1.0 0.74851062 0.25148938 0.50000000 1.0 0.25148938 -0.25148938 0.50000000 1.0 0.24602222 -0.24602222 0.50000000 1.0 0.24055506 -0.24055506 0.50000000 1.0 0.23508790 -0.23508790 0.50000000 1.0 0.22962074 -0.22962074 0.50000000 1.0 0.22415358 -0.22415358 0.50000000 1.0 0.21868642 -0.21868642 0.50000000 1.0 0.21321926 -0.21321926 0.50000000 1.0 0.20775210 -0.20775210 0.50000000 1.0 0.20228494 -0.20228494 0.50000000 1.0 0.19681778 -0.19681778 0.50000000 1.0 0.19135062 -0.19135062 0.50000000 1.0 0.18588346 -0.18588346 0.50000000 1.0 0.18041630 -0.18041630 0.50000000 1.0 0.17494914 -0.17494914 0.50000000 1.0 0.16948198 -0.16948198 0.50000000 1.0 0.16401482 -0.16401482 0.50000000 1.0 0.15854766 -0.15854766 0.50000000 1.0 0.15308049 -0.15308049 0.50000000 1.0 0.14761333 -0.14761333 0.50000000 1.0 0.14214617 -0.14214617 0.50000000 1.0 0.13667901 -0.13667901 0.50000000 1.0 0.13121185 -0.13121185 0.50000000 1.0 0.12574469 -0.12574469 0.50000000 1.0 0.12027753 -0.12027753 0.50000000 1.0 0.11481037 -0.11481037 0.50000000 1.0 0.10934321 -0.10934321 0.50000000 1.0 0.10387605 -0.10387605 0.50000000 1.0 0.09840889 -0.09840889 0.50000000 1.0 0.09294173 -0.09294173 0.50000000 1.0 0.08747457 -0.08747457 0.50000000 1.0 0.08200741 -0.08200741 0.50000000 1.0 0.07654025 -0.07654025 0.50000000 1.0 0.07107309 -0.07107309 0.50000000 1.0 0.06560593 -0.06560593 0.50000000 1.0 0.06013877 -0.06013877 0.50000000 1.0 0.05467161 -0.05467161 0.50000000 1.0 0.04920444 -0.04920444 0.50000000 1.0 0.04373728 -0.04373728 0.50000000 1.0 0.03827012 -0.03827012 0.50000000 1.0 0.03280296 -0.03280296 0.50000000 1.0 0.02733580 -0.02733580 0.50000000 1.0 0.02186864 -0.02186864 0.50000000 1.0 0.01640148 -0.01640148 0.50000000 1.0 0.01093432 -0.01093432 0.50000000 1.0 0.00546716 -0.00546716 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02053685 0.02053685 0.50810605 1.0 0.04107370 0.04107370 0.51621211 1.0 0.06161055 0.06161055 0.52431816 1.0 0.08214741 0.08214741 0.53242422 1.0 0.10268426 0.10268426 0.54053027 1.0 0.12322111 0.12322111 0.54863633 1.0 0.14375796 0.14375796 0.55674238 1.0 0.16429481 0.16429481 0.56484844 1.0 0.18483166 0.18483166 0.57295449 1.0 0.20536852 0.20536852 0.58106054 1.0 0.22590537 0.22590537 0.58916660 1.0 0.24644222 0.24644222 0.59727265 1.0 0.26697907 0.26697907 0.60537871 1.0 0.28751592 0.28751592 0.61348476 1.0 0.30805277 0.30805277 0.62159082 1.0 0.32858962 0.32858962 0.62969687 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50547457 0.49452543 0.00000000 1.0 0.51094913 0.48905087 0.00000000 1.0 0.51642370 0.48357630 0.00000000 1.0 0.52189826 0.47810174 0.00000000 1.0 0.52737283 0.47262717 0.00000000 1.0 0.53284739 0.46715261 0.00000000 1.0 0.53832196 0.46167804 0.00000000 1.0 0.54379652 0.45620348 0.00000000 1.0 0.54927109 0.45072891 0.00000000 1.0 0.55474565 0.44525435 0.00000000 1.0 0.56022022 0.43977978 0.00000000 1.0 0.56569478 0.43430522 0.00000000 1.0 0.57116935 0.42883065 0.00000000 1.0 0.57664391 0.42335609 0.00000000 1.0 0.58211848 0.41788152 0.00000000 1.0 0.58759304 0.41240696 0.00000000 1.0 0.59306761 0.40693239 0.00000000 1.0 0.59854217 0.40145783 0.00000000 1.0 0.60401674 0.39598326 0.00000000 1.0 0.60949131 0.39050869 0.00000000 1.0 0.61496587 0.38503413 0.00000000 1.0 0.62044044 0.37955956 0.00000000 1.0 0.62591500 0.37408500 0.00000000 1.0 0.63138957 0.36861043 0.00000000 1.0 0.63686413 0.36313587 0.00000000 1.0 0.64233870 0.35766130 0.00000000 1.0 0.64781326 0.35218674 0.00000000 1.0 0.65328783 0.34671217 0.00000000 1.0 0.65876239 0.34123761 0.00000000 1.0 0.66423696 0.33576304 0.00000000 1.0 0.66971152 0.33028848 0.00000000 1.0 0.67518609 0.32481391 0.00000000 1.0 0.68066065 0.31933935 0.00000000 1.0 0.68613522 0.31386478 0.00000000 1.0 0.69160978 0.30839022 0.00000000 1.0 0.69708435 0.30291565 0.00000000 1.0 0.70255891 0.29744109 0.00000000 1.0 0.70803348 0.29196652 0.00000000 1.0 0.71350805 0.28649195 0.00000000 1.0 0.71898261 0.28101739 0.00000000 1.0 0.72445718 0.27554282 0.00000000 1.0 0.72993174 0.27006826 0.00000000 1.0 0.27006826 -0.27006826 0.00000000 1.0 0.26455666 -0.26455666 0.00000000 1.0 0.25904506 -0.25904506 0.00000000 1.0 0.25353347 -0.25353347 0.00000000 1.0 0.24802187 -0.24802187 0.00000000 1.0 0.24251027 -0.24251027 0.00000000 1.0 0.23699868 -0.23699868 0.00000000 1.0 0.23148708 -0.23148708 0.00000000 1.0 0.22597548 -0.22597548 0.00000000 1.0 0.22046388 -0.22046388 0.00000000 1.0 0.21495229 -0.21495229 0.00000000 1.0 0.20944069 -0.20944069 0.00000000 1.0 0.20392909 -0.20392909 0.00000000 1.0 0.19841750 -0.19841750 0.00000000 1.0 0.19290590 -0.19290590 0.00000000 1.0 0.18739430 -0.18739430 0.00000000 1.0 0.18188270 -0.18188270 0.00000000 1.0 0.17637111 -0.17637111 0.00000000 1.0 0.17085951 -0.17085951 0.00000000 1.0 0.16534791 -0.16534791 0.00000000 1.0 0.15983632 -0.15983632 0.00000000 1.0 0.15432472 -0.15432472 0.00000000 1.0 0.14881312 -0.14881312 0.00000000 1.0 0.14330153 -0.14330153 0.00000000 1.0 0.13778993 -0.13778993 0.00000000 1.0 0.13227833 -0.13227833 0.00000000 1.0 0.12676673 -0.12676673 0.00000000 1.0 0.12125514 -0.12125514 0.00000000 1.0 0.11574354 -0.11574354 0.00000000 1.0 0.11023194 -0.11023194 0.00000000 1.0 0.10472035 -0.10472035 0.00000000 1.0 0.09920875 -0.09920875 0.00000000 1.0 0.09369715 -0.09369715 0.00000000 1.0 0.08818555 -0.08818555 0.00000000 1.0 0.08267396 -0.08267396 0.00000000 1.0 0.07716236 -0.07716236 0.00000000 1.0 0.07165076 -0.07165076 0.00000000 1.0 0.06613917 -0.06613917 0.00000000 1.0 0.06062757 -0.06062757 0.00000000 1.0 0.05511597 -0.05511597 0.00000000 1.0 0.04960437 -0.04960437 0.00000000 1.0 0.04409278 -0.04409278 0.00000000 1.0 0.03858118 -0.03858118 0.00000000 1.0 0.03306958 -0.03306958 0.00000000 1.0 0.02755799 -0.02755799 0.00000000 1.0 0.02204639 -0.02204639 0.00000000 1.0 0.01653479 -0.01653479 0.00000000 1.0 0.01102319 -0.01102319 0.00000000 1.0 0.00551160 -0.00551160 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01063830 0.00000000 0.00000000 1.0 0.02127660 0.00000000 0.00000000 1.0 0.03191489 0.00000000 0.00000000 1.0 0.04255319 0.00000000 0.00000000 1.0 0.05319149 0.00000000 0.00000000 1.0 0.06382979 0.00000000 0.00000000 1.0 0.07446809 0.00000000 0.00000000 1.0 0.08510638 0.00000000 0.00000000 1.0 0.09574468 0.00000000 0.00000000 1.0 0.10638298 0.00000000 0.00000000 1.0 0.11702128 0.00000000 0.00000000 1.0 0.12765957 0.00000000 0.00000000 1.0 0.13829787 0.00000000 -0.00000000 1.0 0.14893617 0.00000000 0.00000000 1.0 0.15957447 0.00000000 0.00000000 1.0 0.17021277 0.00000000 0.00000000 1.0 0.18085106 0.00000000 0.00000000 1.0 0.19148936 0.00000000 0.00000000 1.0 0.20212766 0.00000000 0.00000000 1.0 0.21276596 0.00000000 0.00000000 1.0 0.22340426 0.00000000 0.00000000 1.0 0.23404255 0.00000000 0.00000000 1.0 0.24468085 0.00000000 0.00000000 1.0 0.25531915 0.00000000 0.00000000 1.0 0.26595745 0.00000000 0.00000000 1.0 0.27659574 0.00000000 -0.00000000 1.0 0.28723404 0.00000000 0.00000000 1.0 0.29787234 0.00000000 0.00000000 1.0 0.30851064 0.00000000 0.00000000 1.0 0.31914894 0.00000000 0.00000000 1.0 0.32978723 0.00000000 0.00000000 1.0 0.34042553 0.00000000 0.00000000 1.0 0.35106383 0.00000000 0.00000000 1.0 0.36170213 0.00000000 0.00000000 1.0 0.37234043 0.00000000 -0.00000000 1.0 0.38297872 0.00000000 0.00000000 1.0 0.39361702 0.00000000 0.00000000 1.0 0.40425532 0.00000000 0.00000000 1.0 0.41489362 0.00000000 0.00000000 1.0 0.42553191 0.00000000 0.00000000 1.0 0.43617021 0.00000000 0.00000000 1.0 0.44680851 0.00000000 0.00000000 1.0 0.45744681 0.00000000 -0.00000000 1.0 0.46808511 0.00000000 0.00000000 1.0 0.47872340 0.00000000 0.00000000 1.0 0.48936170 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.49038462 0.00000000 0.49038462 1.0 0.48076923 0.00000000 0.48076923 1.0 0.47115385 0.00000000 0.47115385 1.0 0.46153846 0.00000000 0.46153846 1.0 0.45192308 0.00000000 0.45192308 1.0 0.44230769 0.00000000 0.44230769 1.0 0.43269231 0.00000000 0.43269231 1.0 0.42307692 0.00000000 0.42307692 1.0 0.41346154 0.00000000 0.41346154 1.0 0.40384615 0.00000000 0.40384615 1.0 0.39423077 0.00000000 0.39423077 1.0 0.38461538 0.00000000 0.38461538 1.0 0.37500000 0.00000000 0.37500000 1.0 0.36538462 0.00000000 0.36538462 1.0 0.35576923 0.00000000 0.35576923 1.0 0.34615385 0.00000000 0.34615385 1.0 0.33653846 0.00000000 0.33653846 1.0 0.32692308 0.00000000 0.32692308 1.0 0.31730769 0.00000000 0.31730769 1.0 0.30769231 0.00000000 0.30769231 1.0 0.29807692 0.00000000 0.29807692 1.0 0.28846154 0.00000000 0.28846154 1.0 0.27884615 0.00000000 0.27884615 1.0 0.26923077 0.00000000 0.26923077 1.0 0.25961538 0.00000000 0.25961538 1.0 0.25000000 0.00000000 0.25000000 1.0 0.24038462 0.00000000 0.24038462 1.0 0.23076923 0.00000000 0.23076923 1.0 0.22115385 0.00000000 0.22115385 1.0 0.21153846 0.00000000 0.21153846 1.0 0.20192308 0.00000000 0.20192308 1.0 0.19230769 0.00000000 0.19230769 1.0 0.18269231 0.00000000 0.18269231 1.0 0.17307692 -0.00000000 0.17307692 1.0 0.16346154 0.00000000 0.16346154 1.0 0.15384615 -0.00000000 0.15384615 1.0 0.14423077 0.00000000 0.14423077 1.0 0.13461538 0.00000000 0.13461538 1.0 0.12500000 0.00000000 0.12500000 1.0 0.11538462 0.00000000 0.11538462 1.0 0.10576923 0.00000000 0.10576923 1.0 0.09615385 -0.00000000 0.09615385 1.0 0.08653846 0.00000000 0.08653846 1.0 0.07692308 -0.00000000 0.07692308 1.0 0.06730769 -0.00000000 0.06730769 1.0 0.05769231 -0.00000000 0.05769231 1.0 0.04807692 0.00000000 0.04807692 1.0 0.03846154 0.00000000 0.03846154 1.0 0.02884615 0.00000000 0.02884615 1.0 0.01923077 -0.00000000 0.01923077 1.0 0.00961538 0.00000000 0.00961538 1.0 0.00000000 0.00000000 0.00000000 1.0