! Pwscf input file created with ciftopw.py ! Compound: TlCr3Se5 &control calculation = 'bands' prefix = 'TlCr3Se5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.3193667912830271 celldm(2) = 1.0000000000000000 celldm(3) = 1.2138855158581805 celldm(4) = 0.5085317538200055 celldm(5) = 0.5085317538200055 celldm(6) = 0.9385162680932252 nat = 18 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 327 0.00000000 0.00000000 0.00000000 1.0 0.02631579 0.02631579 0.00000000 1.0 0.05263158 0.05263158 0.00000000 1.0 0.07894737 0.07894737 0.00000000 1.0 0.10526316 0.10526316 0.00000000 1.0 0.13157895 0.13157895 0.00000000 1.0 0.15789474 0.15789474 0.00000000 1.0 0.18421053 0.18421053 -0.00000000 1.0 0.21052632 0.21052632 0.00000000 1.0 0.23684211 0.23684211 0.00000000 1.0 0.26315789 0.26315789 0.00000000 1.0 0.28947368 0.28947368 0.00000000 1.0 0.31578947 0.31578947 0.00000000 1.0 0.34210526 0.34210526 0.00000000 1.0 0.36842105 0.36842105 -0.00000000 1.0 0.39473684 0.39473684 0.00000000 1.0 0.42105263 0.42105263 0.00000000 1.0 0.44736842 0.44736842 0.00000000 1.0 0.47368421 0.47368421 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51481993 0.51481993 0.03537577 1.0 0.52963986 0.52963986 0.07075153 1.0 0.54445979 0.54445979 0.10612730 1.0 0.55927973 0.55927973 0.14150306 1.0 0.57409966 0.57409966 0.17687883 1.0 0.58891959 0.58891959 0.21225459 1.0 0.60373952 0.60373952 0.24763036 1.0 0.60373952 0.60373952 0.24763036 1.0 0.59336557 0.59336557 0.27286732 1.0 0.58299162 0.58299162 0.29810429 1.0 0.57261766 0.57261766 0.32334125 1.0 0.56224371 0.56224371 0.34857821 1.0 0.55186976 0.55186976 0.37381518 1.0 0.54149581 0.54149581 0.39905214 1.0 0.53112186 0.53112186 0.42428911 1.0 0.52074790 0.52074790 0.44952607 1.0 0.51037395 0.51037395 0.47476304 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50564197 0.49435803 0.50000000 1.0 0.51128393 0.48871607 0.50000000 1.0 0.51692590 0.48307410 0.50000000 1.0 0.52256786 0.47743214 0.50000000 1.0 0.52820983 0.47179017 0.50000000 1.0 0.53385179 0.46614821 0.50000000 1.0 0.53949376 0.46050624 0.50000000 1.0 0.54513573 0.45486427 0.50000000 1.0 0.55077769 0.44922231 0.50000000 1.0 0.55641966 0.44358034 0.50000000 1.0 0.56206162 0.43793838 0.50000000 1.0 0.56770359 0.43229641 0.50000000 1.0 0.57334555 0.42665445 0.50000000 1.0 0.57898752 0.42101248 0.50000000 1.0 0.58462949 0.41537051 0.50000000 1.0 0.59027145 0.40972855 0.50000000 1.0 0.59591342 0.40408658 0.50000000 1.0 0.60155538 0.39844462 0.50000000 1.0 0.60719735 0.39280265 0.50000000 1.0 0.61283931 0.38716069 0.50000000 1.0 0.61848128 0.38151872 0.50000000 1.0 0.62412325 0.37587675 0.50000000 1.0 0.62976521 0.37023479 0.50000000 1.0 0.63540718 0.36459282 0.50000000 1.0 0.64104914 0.35895086 0.50000000 1.0 0.64669111 0.35330889 0.50000000 1.0 0.65233307 0.34766693 0.50000000 1.0 0.65797504 0.34202496 0.50000000 1.0 0.66361700 0.33638300 0.50000000 1.0 0.66925897 0.33074103 0.50000000 1.0 0.67490094 0.32509906 0.50000000 1.0 0.68054290 0.31945710 0.50000000 1.0 0.68618487 0.31381513 0.50000000 1.0 0.69182683 0.30817317 0.50000000 1.0 0.69746880 0.30253120 0.50000000 1.0 0.70311076 0.29688924 0.50000000 1.0 0.70875273 0.29124727 0.50000000 1.0 0.71439470 0.28560530 0.50000000 1.0 0.72003666 0.27996334 0.50000000 1.0 0.72567863 0.27432137 0.50000000 1.0 0.73132059 0.26867941 0.50000000 1.0 0.73696256 0.26303744 0.50000000 1.0 0.74260452 0.25739548 0.50000000 1.0 0.74824649 0.25175351 0.50000000 1.0 0.25175351 -0.25175351 0.50000000 1.0 0.24615899 -0.24615899 0.50000000 1.0 0.24056446 -0.24056446 0.50000000 1.0 0.23496994 -0.23496994 0.50000000 1.0 0.22937542 -0.22937542 0.50000000 1.0 0.22378090 -0.22378090 0.50000000 1.0 0.21818638 -0.21818638 0.50000000 1.0 0.21259185 -0.21259185 0.50000000 1.0 0.20699733 -0.20699733 0.50000000 1.0 0.20140281 -0.20140281 0.50000000 1.0 0.19580829 -0.19580829 0.50000000 1.0 0.19021376 -0.19021376 0.50000000 1.0 0.18461924 -0.18461924 0.50000000 1.0 0.17902472 -0.17902472 0.50000000 1.0 0.17343020 -0.17343020 0.50000000 1.0 0.16783567 -0.16783567 0.50000000 1.0 0.16224115 -0.16224115 0.50000000 1.0 0.15664663 -0.15664663 0.50000000 1.0 0.15105211 -0.15105211 0.50000000 1.0 0.14545758 -0.14545758 0.50000000 1.0 0.13986306 -0.13986306 0.50000000 1.0 0.13426854 -0.13426854 0.50000000 1.0 0.12867402 -0.12867402 0.50000000 1.0 0.12307949 -0.12307949 0.50000000 1.0 0.11748497 -0.11748497 0.50000000 1.0 0.11189045 -0.11189045 0.50000000 1.0 0.10629593 -0.10629593 0.50000000 1.0 0.10070140 -0.10070140 0.50000000 1.0 0.09510688 -0.09510688 0.50000000 1.0 0.08951236 -0.08951236 0.50000000 1.0 0.08391784 -0.08391784 0.50000000 1.0 0.07832331 -0.07832331 0.50000000 1.0 0.07272879 -0.07272879 0.50000000 1.0 0.06713427 -0.06713427 0.50000000 1.0 0.06153975 -0.06153975 0.50000000 1.0 0.05594522 -0.05594522 0.50000000 1.0 0.05035070 -0.05035070 0.50000000 1.0 0.04475618 -0.04475618 0.50000000 1.0 0.03916166 -0.03916166 0.50000000 1.0 0.03356713 -0.03356713 0.50000000 1.0 0.02797261 -0.02797261 0.50000000 1.0 0.02237809 -0.02237809 0.50000000 1.0 0.01678357 -0.01678357 0.50000000 1.0 0.01118904 -0.01118904 0.50000000 1.0 0.00559452 -0.00559452 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.03048158 0.03048158 0.51941305 1.0 0.06096315 0.06096315 0.53882610 1.0 0.09144473 0.09144473 0.55823915 1.0 0.12192630 0.12192630 0.57765220 1.0 0.15240788 0.15240788 0.59706525 1.0 0.18288945 0.18288945 0.61647830 1.0 0.21337103 0.21337103 0.63589135 1.0 0.24385260 0.24385260 0.65530440 1.0 0.27433418 0.27433418 0.67471745 1.0 0.30481575 0.30481575 0.69413049 1.0 0.33529733 0.33529733 0.71354354 1.0 0.36577891 0.36577891 0.73295659 1.0 0.39626048 0.39626048 0.75236964 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50569489 0.49430511 0.00000000 1.0 0.51138978 0.48861022 0.00000000 1.0 0.51708467 0.48291533 0.00000000 1.0 0.52277956 0.47722044 0.00000000 1.0 0.52847445 0.47152555 0.00000000 1.0 0.53416934 0.46583066 0.00000000 1.0 0.53986423 0.46013577 0.00000000 1.0 0.54555912 0.45444088 0.00000000 1.0 0.55125400 0.44874600 0.00000000 1.0 0.55694889 0.44305111 0.00000000 1.0 0.56264378 0.43735622 0.00000000 1.0 0.56833867 0.43166133 0.00000000 1.0 0.57403356 0.42596644 0.00000000 1.0 0.57972845 0.42027155 0.00000000 1.0 0.58542334 0.41457666 0.00000000 1.0 0.59111823 0.40888177 0.00000000 1.0 0.59681312 0.40318688 0.00000000 1.0 0.60250801 0.39749199 0.00000000 1.0 0.60820290 0.39179710 0.00000000 1.0 0.61389779 0.38610221 0.00000000 1.0 0.61959268 0.38040732 0.00000000 1.0 0.62528757 0.37471243 0.00000000 1.0 0.63098246 0.36901754 0.00000000 1.0 0.63667735 0.36332265 0.00000000 1.0 0.64237223 0.35762777 0.00000000 1.0 0.64806712 0.35193288 0.00000000 1.0 0.65376201 0.34623799 0.00000000 1.0 0.65945690 0.34054310 0.00000000 1.0 0.66515179 0.33484821 0.00000000 1.0 0.67084668 0.32915332 0.00000000 1.0 0.67654157 0.32345843 0.00000000 1.0 0.68223646 0.31776354 0.00000000 1.0 0.68793135 0.31206865 0.00000000 1.0 0.69362624 0.30637376 0.00000000 1.0 0.69932113 0.30067887 0.00000000 1.0 0.70501602 0.29498398 0.00000000 1.0 0.71071091 0.28928909 0.00000000 1.0 0.71640580 0.28359420 0.00000000 1.0 0.72210069 0.27789931 0.00000000 1.0 0.72779558 0.27220442 0.00000000 1.0 0.73349047 0.26650953 0.00000000 1.0 0.73918535 0.26081465 0.00000000 1.0 0.26081465 -0.26081465 0.00000000 1.0 0.25514476 -0.25514476 0.00000000 1.0 0.24947488 -0.24947488 0.00000000 1.0 0.24380499 -0.24380499 0.00000000 1.0 0.23813511 -0.23813511 0.00000000 1.0 0.23246523 -0.23246523 0.00000000 1.0 0.22679534 -0.22679534 0.00000000 1.0 0.22112546 -0.22112546 0.00000000 1.0 0.21545558 -0.21545558 0.00000000 1.0 0.20978569 -0.20978569 0.00000000 1.0 0.20411581 -0.20411581 0.00000000 1.0 0.19844593 -0.19844593 0.00000000 1.0 0.19277604 -0.19277604 0.00000000 1.0 0.18710616 -0.18710616 0.00000000 1.0 0.18143627 -0.18143627 0.00000000 1.0 0.17576639 -0.17576639 0.00000000 1.0 0.17009651 -0.17009651 0.00000000 1.0 0.16442662 -0.16442662 0.00000000 1.0 0.15875674 -0.15875674 0.00000000 1.0 0.15308686 -0.15308686 0.00000000 1.0 0.14741697 -0.14741697 0.00000000 1.0 0.14174709 -0.14174709 0.00000000 1.0 0.13607721 -0.13607721 0.00000000 1.0 0.13040732 -0.13040732 0.00000000 1.0 0.12473744 -0.12473744 0.00000000 1.0 0.11906756 -0.11906756 0.00000000 1.0 0.11339767 -0.11339767 0.00000000 1.0 0.10772779 -0.10772779 0.00000000 1.0 0.10205790 -0.10205790 0.00000000 1.0 0.09638802 -0.09638802 0.00000000 1.0 0.09071814 -0.09071814 0.00000000 1.0 0.08504825 -0.08504825 0.00000000 1.0 0.07937837 -0.07937837 0.00000000 1.0 0.07370849 -0.07370849 0.00000000 1.0 0.06803860 -0.06803860 0.00000000 1.0 0.06236872 -0.06236872 0.00000000 1.0 0.05669884 -0.05669884 0.00000000 1.0 0.05102895 -0.05102895 0.00000000 1.0 0.04535907 -0.04535907 0.00000000 1.0 0.03968919 -0.03968919 0.00000000 1.0 0.03401930 -0.03401930 0.00000000 1.0 0.02834942 -0.02834942 0.00000000 1.0 0.02267953 -0.02267953 0.00000000 1.0 0.01700965 -0.01700965 0.00000000 1.0 0.01133977 -0.01133977 0.00000000 1.0 0.00566988 -0.00566988 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01111111 -0.00000000 -0.00000000 1.0 0.02222222 -0.00000000 -0.00000000 1.0 0.03333333 0.00000000 0.00000000 1.0 0.04444444 -0.00000000 -0.00000000 1.0 0.05555556 -0.00000000 0.00000000 1.0 0.06666667 0.00000000 0.00000000 1.0 0.07777778 0.00000000 -0.00000000 1.0 0.08888889 -0.00000000 -0.00000000 1.0 0.10000000 -0.00000000 0.00000000 1.0 0.11111111 -0.00000000 0.00000000 1.0 0.12222222 -0.00000000 0.00000000 1.0 0.13333333 0.00000000 0.00000000 1.0 0.14444444 0.00000000 0.00000000 1.0 0.15555556 0.00000000 -0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17777778 -0.00000000 -0.00000000 1.0 0.18888889 0.00000000 0.00000000 1.0 0.20000000 -0.00000000 0.00000000 1.0 0.21111111 0.00000000 0.00000000 1.0 0.22222222 -0.00000000 0.00000000 1.0 0.23333333 0.00000000 0.00000000 1.0 0.24444444 -0.00000000 0.00000000 1.0 0.25555556 0.00000000 0.00000000 1.0 0.26666667 0.00000000 0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.28888889 0.00000000 0.00000000 1.0 0.30000000 -0.00000000 0.00000000 1.0 0.31111111 0.00000000 -0.00000000 1.0 0.32222222 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34444444 -0.00000000 -0.00000000 1.0 0.35555556 -0.00000000 -0.00000000 1.0 0.36666667 0.00000000 0.00000000 1.0 0.37777778 0.00000000 0.00000000 1.0 0.38888889 -0.00000000 0.00000000 1.0 0.40000000 -0.00000000 0.00000000 1.0 0.41111111 0.00000000 0.00000000 1.0 0.42222222 0.00000000 0.00000000 1.0 0.43333333 -0.00000000 0.00000000 1.0 0.44444444 -0.00000000 0.00000000 1.0 0.45555556 0.00000000 0.00000000 1.0 0.46666667 0.00000000 0.00000000 1.0 0.47777778 0.00000000 0.00000000 1.0 0.48888889 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48913043 -0.00000000 0.48913043 1.0 0.47826087 0.00000000 0.47826087 1.0 0.46739130 0.00000000 0.46739130 1.0 0.45652174 -0.00000000 0.45652174 1.0 0.44565217 0.00000000 0.44565217 1.0 0.43478261 0.00000000 0.43478261 1.0 0.42391304 0.00000000 0.42391304 1.0 0.41304348 0.00000000 0.41304348 1.0 0.40217391 0.00000000 0.40217391 1.0 0.39130435 -0.00000000 0.39130435 1.0 0.38043478 -0.00000000 0.38043478 1.0 0.36956522 0.00000000 0.36956522 1.0 0.35869565 -0.00000000 0.35869565 1.0 0.34782609 -0.00000000 0.34782609 1.0 0.33695652 0.00000000 0.33695652 1.0 0.32608696 -0.00000000 0.32608696 1.0 0.31521739 0.00000000 0.31521739 1.0 0.30434783 0.00000000 0.30434783 1.0 0.29347826 -0.00000000 0.29347826 1.0 0.28260870 -0.00000000 0.28260870 1.0 0.27173913 -0.00000000 0.27173913 1.0 0.26086957 0.00000000 0.26086957 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23913043 0.00000000 0.23913043 1.0 0.22826087 0.00000000 0.22826087 1.0 0.21739130 -0.00000000 0.21739130 1.0 0.20652174 -0.00000000 0.20652174 1.0 0.19565217 -0.00000000 0.19565217 1.0 0.18478261 0.00000000 0.18478261 1.0 0.17391304 -0.00000000 0.17391304 1.0 0.16304348 -0.00000000 0.16304348 1.0 0.15217391 -0.00000000 0.15217391 1.0 0.14130435 -0.00000000 0.14130435 1.0 0.13043478 -0.00000000 0.13043478 1.0 0.11956522 -0.00000000 0.11956522 1.0 0.10869565 -0.00000000 0.10869565 1.0 0.09782609 -0.00000000 0.09782609 1.0 0.08695652 -0.00000000 0.08695652 1.0 0.07608696 0.00000000 0.07608696 1.0 0.06521739 -0.00000000 0.06521739 1.0 0.05434783 0.00000000 0.05434783 1.0 0.04347826 -0.00000000 0.04347826 1.0 0.03260870 0.00000000 0.03260870 1.0 0.02173913 -0.00000000 0.02173913 1.0 0.01086957 0.00000000 0.01086957 1.0 0.00000000 0.00000000 0.00000000 1.0