! Pwscf input file created with ciftopw.py ! Compound: Ni3TeO6 &control calculation = 'bands' prefix = 'Ni3TeO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3087152954365315 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5614901173484627 celldm(5) = 0.5614901173484627 celldm(6) = 0.5614901173484627 nat = 10 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te_MT_PBE.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 274 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.00000000 0.00000000 1.0 0.02631579 0.00000000 0.00000000 1.0 0.03947368 -0.00000000 0.00000000 1.0 0.05263158 0.00000000 0.00000000 1.0 0.06578947 -0.00000000 0.00000000 1.0 0.07894737 -0.00000000 0.00000000 1.0 0.09210526 0.00000000 0.00000000 1.0 0.10526316 0.00000000 0.00000000 1.0 0.11842105 0.00000000 0.00000000 1.0 0.13157895 -0.00000000 0.00000000 1.0 0.14473684 -0.00000000 0.00000000 1.0 0.15789474 -0.00000000 0.00000000 1.0 0.17105263 0.00000000 0.00000000 1.0 0.18421053 0.00000000 0.00000000 1.0 0.19736842 -0.00000000 0.00000000 1.0 0.21052632 0.00000000 0.00000000 1.0 0.22368421 -0.00000000 0.00000000 1.0 0.23684211 0.00000000 0.00000000 1.0 0.25000000 -0.00000000 0.00000000 1.0 0.26315789 -0.00000000 0.00000000 1.0 0.27631579 0.00000000 0.00000000 1.0 0.28947368 -0.00000000 0.00000000 1.0 0.30263158 -0.00000000 0.00000000 1.0 0.31578947 -0.00000000 0.00000000 1.0 0.32894737 -0.00000000 0.00000000 1.0 0.34210526 0.00000000 0.00000000 1.0 0.35526316 0.00000000 0.00000000 1.0 0.36842105 0.00000000 0.00000000 1.0 0.38157895 -0.00000000 0.00000000 1.0 0.39473684 -0.00000000 0.00000000 1.0 0.40789474 -0.00000000 -0.00000000 1.0 0.42105263 0.00000000 0.00000000 1.0 0.43421053 -0.00000000 -0.00000000 1.0 0.44736842 -0.00000000 0.00000000 1.0 0.46052632 -0.00000000 0.00000000 1.0 0.47368421 0.00000000 0.00000000 1.0 0.48684211 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.00812131 -0.00812131 1.0 0.50000000 0.01624262 -0.01624262 1.0 0.50000000 0.02436393 -0.02436393 1.0 0.50000000 0.03248524 -0.03248524 1.0 0.50000000 0.04060655 -0.04060655 1.0 0.50000000 0.04872786 -0.04872786 1.0 0.50000000 0.05684917 -0.05684917 1.0 0.50000000 0.06497048 -0.06497048 1.0 0.50000000 0.07309178 -0.07309178 1.0 0.50000000 0.08121309 -0.08121309 1.0 0.50000000 0.08933440 -0.08933440 1.0 0.50000000 0.09745571 -0.09745571 1.0 0.50000000 0.10557702 -0.10557702 1.0 0.50000000 0.11369833 -0.11369833 1.0 0.50000000 0.12181964 -0.12181964 1.0 0.50000000 0.12994095 -0.12994095 1.0 0.50000000 0.13806226 -0.13806226 1.0 0.50000000 0.14618357 -0.14618357 1.0 0.50000000 0.15430488 -0.15430488 1.0 0.50000000 0.16242619 -0.16242619 1.0 0.50000000 0.17054750 -0.17054750 1.0 0.50000000 0.17866881 -0.17866881 1.0 0.50000000 0.18679012 -0.18679012 1.0 0.50000000 0.19491143 -0.19491143 1.0 0.50000000 0.20303273 -0.20303273 1.0 0.50000000 0.21115404 -0.21115404 1.0 0.50000000 0.21927535 -0.21927535 1.0 0.50000000 0.22739666 -0.22739666 1.0 0.50000000 0.23551797 -0.23551797 1.0 0.76448203 0.50000000 0.23551797 1.0 0.75646742 0.50000000 0.24353258 1.0 0.74845281 0.50000000 0.25154719 1.0 0.74043821 0.50000000 0.25956179 1.0 0.73242360 0.50000000 0.26757640 1.0 0.72440899 0.50000000 0.27559101 1.0 0.71639439 0.50000000 0.28360561 1.0 0.70837978 0.50000000 0.29162022 1.0 0.70036517 0.50000000 0.29963483 1.0 0.69235057 0.50000000 0.30764943 1.0 0.68433596 0.50000000 0.31566404 1.0 0.67632135 0.50000000 0.32367865 1.0 0.66830674 0.50000000 0.33169326 1.0 0.66029214 0.50000000 0.33970786 1.0 0.65227753 0.50000000 0.34772247 1.0 0.64426292 0.50000000 0.35573708 1.0 0.63624832 0.50000000 0.36375168 1.0 0.62823371 0.50000000 0.37176629 1.0 0.62021910 0.50000000 0.37978090 1.0 0.61220450 0.50000000 0.38779550 1.0 0.60418989 0.50000000 0.39581011 1.0 0.59617528 0.50000000 0.40382472 1.0 0.58816068 0.50000000 0.41183932 1.0 0.58014607 0.50000000 0.41985393 1.0 0.57213146 0.50000000 0.42786854 1.0 0.56411686 0.50000000 0.43588314 1.0 0.55610225 0.50000000 0.44389775 1.0 0.54808764 0.50000000 0.45191236 1.0 0.54007303 0.50000000 0.45992697 1.0 0.53205843 0.50000000 0.46794157 1.0 0.52404382 0.50000000 0.47595618 1.0 0.51602921 0.50000000 0.48397079 1.0 0.50801461 0.50000000 0.49198539 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48571429 0.48571429 0.48571429 1.0 0.47142857 0.47142857 0.47142857 1.0 0.45714286 0.45714286 0.45714286 1.0 0.44285714 0.44285714 0.44285714 1.0 0.42857143 0.42857143 0.42857143 1.0 0.41428571 0.41428571 0.41428571 1.0 0.40000000 0.40000000 0.40000000 1.0 0.38571429 0.38571429 0.38571429 1.0 0.37142857 0.37142857 0.37142857 1.0 0.35714286 0.35714286 0.35714286 1.0 0.34285714 0.34285714 0.34285714 1.0 0.32857143 0.32857143 0.32857143 1.0 0.31428571 0.31428571 0.31428571 1.0 0.30000000 0.30000000 0.30000000 1.0 0.28571429 0.28571429 0.28571429 1.0 0.27142857 0.27142857 0.27142857 1.0 0.25714286 0.25714286 0.25714286 1.0 0.24285714 0.24285714 0.24285714 1.0 0.22857143 0.22857143 0.22857143 1.0 0.21428571 0.21428571 0.21428571 1.0 0.20000000 0.20000000 0.20000000 1.0 0.18571429 0.18571429 0.18571429 1.0 0.17142857 0.17142857 0.17142857 1.0 0.15714286 0.15714286 0.15714286 1.0 0.14285714 0.14285714 0.14285714 1.0 0.12857143 0.12857143 0.12857143 1.0 0.11428571 0.11428571 0.11428571 1.0 0.10000000 0.10000000 0.10000000 1.0 0.08571429 0.08571429 0.08571429 1.0 0.07142857 0.07142857 0.07142857 1.0 0.05714286 0.05714286 0.05714286 1.0 0.04285714 0.04285714 0.04285714 1.0 0.02857143 0.02857143 0.02857143 1.0 0.01428571 0.01428571 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00799476 -0.00000000 -0.00799476 1.0 0.01598952 -0.00000000 -0.01598952 1.0 0.02398428 -0.00000000 -0.02398428 1.0 0.03197904 -0.00000000 -0.03197904 1.0 0.03997380 -0.00000000 -0.03997380 1.0 0.04796856 -0.00000000 -0.04796856 1.0 0.05596332 -0.00000000 -0.05596332 1.0 0.06395808 -0.00000000 -0.06395808 1.0 0.07195285 -0.00000000 -0.07195285 1.0 0.07994761 -0.00000000 -0.07994761 1.0 0.08794237 0.00000000 -0.08794237 1.0 0.09593713 -0.00000000 -0.09593713 1.0 0.10393189 -0.00000000 -0.10393189 1.0 0.11192665 -0.00000000 -0.11192665 1.0 0.11992141 -0.00000000 -0.11992141 1.0 0.12791617 -0.00000000 -0.12791617 1.0 0.13591093 -0.00000000 -0.13591093 1.0 0.14390569 -0.00000000 -0.14390569 1.0 0.15190045 -0.00000000 -0.15190045 1.0 0.15989521 -0.00000000 -0.15989521 1.0 0.16788997 -0.00000000 -0.16788997 1.0 0.17588473 0.00000000 -0.17588473 1.0 0.18387949 -0.00000000 -0.18387949 1.0 0.19187425 -0.00000000 -0.19187425 1.0 0.19986901 -0.00000000 -0.19986901 1.0 0.20786377 -0.00000000 -0.20786377 1.0 0.21585854 -0.00000000 -0.21585854 1.0 0.22385330 -0.00000000 -0.22385330 1.0 0.23184806 -0.00000000 -0.23184806 1.0 0.23984282 -0.00000000 -0.23984282 1.0 0.24783758 -0.00000000 -0.24783758 1.0 0.25583234 -0.00000000 -0.25583234 1.0 0.26382710 -0.00000000 -0.26382710 1.0 0.27182186 -0.00000000 -0.27182186 1.0 0.27981662 -0.00000000 -0.27981662 1.0 0.28781138 -0.00000000 -0.28781138 1.0 0.29580614 -0.00000000 -0.29580614 1.0 0.30380090 -0.00000000 -0.30380090 1.0 0.31179566 -0.00000000 -0.31179566 1.0 0.31979042 -0.00000000 -0.31979042 1.0 0.32778518 -0.00000000 -0.32778518 1.0 0.33577994 -0.00000000 -0.33577994 1.0 0.34377470 -0.00000000 -0.34377470 1.0 0.35176946 0.00000000 -0.35176946 1.0 0.35976423 -0.00000000 -0.35976423 1.0 0.36775899 -0.00000000 -0.36775899 1.0 0.63224101 0.36775899 0.00000000 1.0 0.62446213 0.37553787 0.00000000 1.0 0.61668325 0.38331675 0.00000000 1.0 0.60890436 0.39109564 0.00000000 1.0 0.60112548 0.39887452 0.00000000 1.0 0.59334660 0.40665340 0.00000000 1.0 0.58556771 0.41443229 0.00000000 1.0 0.57778883 0.42221117 0.00000000 1.0 0.57000995 0.42999005 0.00000000 1.0 0.56223107 0.43776893 0.00000000 1.0 0.55445218 0.44554782 0.00000000 1.0 0.54667330 0.45332670 0.00000000 1.0 0.53889442 0.46110558 0.00000000 1.0 0.53111553 0.46888447 0.00000000 1.0 0.52333665 0.47666335 0.00000000 1.0 0.51555777 0.48444223 0.00000000 1.0 0.50777888 0.49222112 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50944579 0.50944579 0.01682271 1.0 0.51889157 0.51889157 0.03364542 1.0 0.52833736 0.52833736 0.05046814 1.0 0.53778315 0.53778315 0.06729085 1.0 0.54722893 0.54722893 0.08411356 1.0 0.55667472 0.55667472 0.10093627 1.0 0.56612051 0.56612051 0.11775899 1.0 0.57556629 0.57556629 0.13458170 1.0 0.58501208 0.58501208 0.15140441 1.0 0.59445787 0.59445787 0.16822712 1.0 0.60390365 0.60390365 0.18504984 1.0 0.61334944 0.61334944 0.20187255 1.0 0.62279523 0.62279523 0.21869526 1.0 0.63224101 0.63224101 0.23551797 1.0 0.63224101 0.63224101 0.23551797 1.0 0.62768098 0.62768098 0.24463804 1.0 0.62312094 0.62312094 0.25375811 1.0 0.61856091 0.61856091 0.26287818 1.0 0.61400087 0.61400087 0.27199825 1.0 0.60944084 0.60944084 0.28111832 1.0 0.60488080 0.60488080 0.29023839 1.0 0.60032077 0.60032077 0.29935846 1.0 0.59576073 0.59576073 0.30847853 1.0 0.59120070 0.59120070 0.31759860 1.0 0.58664066 0.58664066 0.32671867 1.0 0.58208063 0.58208063 0.33583874 1.0 0.57752059 0.57752059 0.34495881 1.0 0.57296056 0.57296056 0.35407888 1.0 0.56840052 0.56840052 0.36319895 1.0 0.56384049 0.56384049 0.37231902 1.0 0.55928045 0.55928045 0.38143909 1.0 0.55472042 0.55472042 0.39055916 1.0 0.55016038 0.55016038 0.39967923 1.0 0.54560035 0.54560035 0.40879930 1.0 0.54104031 0.54104031 0.41791937 1.0 0.53648028 0.53648028 0.42703944 1.0 0.53192024 0.53192024 0.43615951 1.0 0.52736021 0.52736021 0.44527958 1.0 0.52280017 0.52280017 0.45439965 1.0 0.51824014 0.51824014 0.46351972 1.0 0.51368010 0.51368010 0.47263979 1.0 0.50912007 0.50912007 0.48175986 1.0 0.50456003 0.50456003 0.49087993 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.51102008 0.01532329 0.01532329 1.0 0.52204017 0.03064658 0.03064658 1.0 0.53306025 0.04596987 0.04596987 1.0 0.54408034 0.06129316 0.06129316 1.0 0.55510042 0.07661646 0.07661646 1.0 0.56612051 0.09193975 0.09193975 1.0 0.57714059 0.10726304 0.10726304 1.0 0.58816068 0.12258633 0.12258633 1.0 0.59918076 0.13790962 0.13790962 1.0 0.61020084 0.15323291 0.15323291 1.0 0.62122093 0.16855620 0.16855620 1.0 0.63224101 0.18387949 0.18387949 1.0 0.64326110 0.19920278 0.19920278 1.0 0.65428118 0.21452608 0.21452608 1.0 0.66530127 0.22984937 0.22984937 1.0 0.67632135 0.24517266 0.24517266 1.0 0.68734144 0.26049595 0.26049595 1.0 0.69836152 0.27581924 0.27581924 1.0 0.70938161 0.29114253 0.29114253 1.0 0.72040169 0.30646582 0.30646582 1.0 0.73142177 0.32178911 0.32178911 1.0 0.74244186 0.33711240 0.33711240 1.0 0.75346194 0.35243570 0.35243570 1.0 0.76448203 0.36775899 0.36775899 1.0