! Pwscf input file created with ciftopw.py ! Compound: TaNiTe5 &control calculation = 'bands' prefix = 'TaNiTe5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8714883483200033 celldm(2) = 1.0000000000000002 celldm(3) = 2.2185196184795606 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8557104233209222 nat = 14 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 265.00000000 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 304 0.00000000 0.00000000 0.00000000 1.0 0.00573274 0.00573274 0.00000000 1.0 0.01146547 0.01146547 0.00000000 1.0 0.01719821 0.01719821 0.00000000 1.0 0.02293094 0.02293094 0.00000000 1.0 0.02866368 0.02866368 0.00000000 1.0 0.03439642 0.03439642 0.00000000 1.0 0.04012915 0.04012915 0.00000000 1.0 0.04586189 0.04586189 0.00000000 1.0 0.05159462 0.05159462 0.00000000 1.0 0.05732736 0.05732736 0.00000000 1.0 0.06306010 0.06306010 0.00000000 1.0 0.06879283 0.06879283 0.00000000 1.0 0.07452557 0.07452557 0.00000000 1.0 0.08025830 0.08025830 0.00000000 1.0 0.08599104 0.08599104 0.00000000 1.0 0.09172378 0.09172378 0.00000000 1.0 0.09745651 0.09745651 0.00000000 1.0 0.10318925 0.10318925 0.00000000 1.0 0.10892198 0.10892198 0.00000000 1.0 0.11465472 0.11465472 0.00000000 1.0 0.12038746 0.12038746 0.00000000 1.0 0.12612019 0.12612019 0.00000000 1.0 0.13185293 0.13185293 0.00000000 1.0 0.13758566 0.13758566 0.00000000 1.0 0.14331840 0.14331840 0.00000000 1.0 0.14905113 0.14905113 0.00000000 1.0 0.15478387 0.15478387 0.00000000 1.0 0.16051661 0.16051661 0.00000000 1.0 0.16624934 0.16624934 0.00000000 1.0 0.17198208 0.17198208 0.00000000 1.0 0.17771481 0.17771481 0.00000000 1.0 0.18344755 0.18344755 0.00000000 1.0 0.18918029 0.18918029 0.00000000 1.0 0.19491302 0.19491302 0.00000000 1.0 0.20064576 0.20064576 0.00000000 1.0 0.20637849 0.20637849 0.00000000 1.0 0.21211123 0.21211123 0.00000000 1.0 0.21784397 0.21784397 0.00000000 1.0 0.22357670 0.22357670 0.00000000 1.0 0.22930944 0.22930944 0.00000000 1.0 0.23504217 0.23504217 0.00000000 1.0 0.24077491 0.24077491 0.00000000 1.0 0.24650765 0.24650765 0.00000000 1.0 0.25224038 0.25224038 0.00000000 1.0 0.25797312 0.25797312 0.00000000 1.0 0.26370585 0.26370585 0.00000000 1.0 0.26943859 0.26943859 0.00000000 1.0 0.26943859 0.26943859 0.00000000 1.0 0.24871254 0.28717408 0.00000000 1.0 0.22798650 0.30490958 0.00000000 1.0 0.20726045 0.32264507 0.00000000 1.0 0.18653441 0.34038056 0.00000000 1.0 0.16580836 0.35811606 0.00000000 1.0 0.14508232 0.37585155 0.00000000 1.0 0.12435627 0.39358704 0.00000000 1.0 0.10363023 0.41132253 0.00000000 1.0 0.08290418 0.42905803 0.00000000 1.0 0.06217814 0.44679352 0.00000000 1.0 0.04145209 0.46452901 0.00000000 1.0 0.02072605 0.48226451 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.04545455 1.0 0.00000000 0.50000000 0.09090909 1.0 0.00000000 0.50000000 0.13636364 1.0 0.00000000 0.50000000 0.18181818 1.0 0.00000000 0.50000000 0.22727273 1.0 0.00000000 0.50000000 0.27272727 1.0 0.00000000 0.50000000 0.31818182 1.0 0.00000000 0.50000000 0.36363636 1.0 0.00000000 0.50000000 0.40909091 1.0 0.00000000 0.50000000 0.45454545 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02072605 0.48226451 0.50000000 1.0 0.04145209 0.46452901 0.50000000 1.0 0.06217814 0.44679352 0.50000000 1.0 0.08290418 0.42905803 0.50000000 1.0 0.10363023 0.41132253 0.50000000 1.0 0.12435627 0.39358704 0.50000000 1.0 0.14508232 0.37585155 0.50000000 1.0 0.16580836 0.35811606 0.50000000 1.0 0.18653441 0.34038056 0.50000000 1.0 0.20726045 0.32264507 0.50000000 1.0 0.22798650 0.30490958 0.50000000 1.0 0.24871254 0.28717408 0.50000000 1.0 0.26943859 0.26943859 0.50000000 1.0 0.26943859 0.26943859 0.50000000 1.0 0.26370585 0.26370585 0.50000000 1.0 0.25797312 0.25797312 0.50000000 1.0 0.25224038 0.25224038 0.50000000 1.0 0.24650765 0.24650765 0.50000000 1.0 0.24077491 0.24077491 0.50000000 1.0 0.23504217 0.23504217 0.50000000 1.0 0.22930944 0.22930944 0.50000000 1.0 0.22357670 0.22357670 0.50000000 1.0 0.21784397 0.21784397 0.50000000 1.0 0.21211123 0.21211123 0.50000000 1.0 0.20637849 0.20637849 0.50000000 1.0 0.20064576 0.20064576 0.50000000 1.0 0.19491302 0.19491302 0.50000000 1.0 0.18918029 0.18918029 0.50000000 1.0 0.18344755 0.18344755 0.50000000 1.0 0.17771481 0.17771481 0.50000000 1.0 0.17198208 0.17198208 0.50000000 1.0 0.16624934 0.16624934 0.50000000 1.0 0.16051661 0.16051661 0.50000000 1.0 0.15478387 0.15478387 0.50000000 1.0 0.14905113 0.14905113 0.50000000 1.0 0.14331840 0.14331840 0.50000000 1.0 0.13758566 0.13758566 0.50000000 1.0 0.13185293 0.13185293 0.50000000 1.0 0.12612019 0.12612019 0.50000000 1.0 0.12038746 0.12038746 0.50000000 1.0 0.11465472 0.11465472 0.50000000 1.0 0.10892198 0.10892198 0.50000000 1.0 0.10318925 0.10318925 0.50000000 1.0 0.09745651 0.09745651 0.50000000 1.0 0.09172378 0.09172378 0.50000000 1.0 0.08599104 0.08599104 0.50000000 1.0 0.08025830 0.08025830 0.50000000 1.0 0.07452557 0.07452557 0.50000000 1.0 0.06879283 0.06879283 0.50000000 1.0 0.06306010 0.06306010 0.50000000 1.0 0.05732736 0.05732736 0.50000000 1.0 0.05159462 0.05159462 0.50000000 1.0 0.04586189 0.04586189 0.50000000 1.0 0.04012915 0.04012915 0.50000000 1.0 0.03439642 0.03439642 0.50000000 1.0 0.02866368 0.02866368 0.50000000 1.0 0.02293094 0.02293094 0.50000000 1.0 0.01719821 0.01719821 0.50000000 1.0 0.01146547 0.01146547 0.50000000 1.0 0.00573274 0.00573274 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 -0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 -0.00000000 0.18181818 1.0 -0.00000000 0.00000000 0.13636364 1.0 -0.00000000 0.00000000 0.09090909 1.0 0.00000000 -0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02083333 0.02083333 0.00000000 1.0 -0.04166667 0.04166667 0.00000000 1.0 -0.06250000 0.06250000 0.00000000 1.0 -0.08333333 0.08333333 0.00000000 1.0 -0.10416667 0.10416667 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.14583333 0.14583333 0.00000000 1.0 -0.16666667 0.16666667 0.00000000 1.0 -0.18750000 0.18750000 0.00000000 1.0 -0.20833333 0.20833333 0.00000000 1.0 -0.22916667 0.22916667 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.27083333 0.27083333 0.00000000 1.0 -0.29166667 0.29166667 0.00000000 1.0 -0.31250000 0.31250000 0.00000000 1.0 -0.33333333 0.33333333 0.00000000 1.0 -0.35416667 0.35416667 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.39583333 0.39583333 0.00000000 1.0 -0.41666667 0.41666667 0.00000000 1.0 -0.43750000 0.43750000 0.00000000 1.0 -0.45833333 0.45833333 0.00000000 1.0 -0.47916667 0.47916667 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49423596 0.50576404 0.00000000 1.0 -0.48847193 0.51152807 0.00000000 1.0 -0.48270789 0.51729211 0.00000000 1.0 -0.47694386 0.52305614 0.00000000 1.0 -0.47117982 0.52882018 0.00000000 1.0 -0.46541579 0.53458421 0.00000000 1.0 -0.45965175 0.54034825 0.00000000 1.0 -0.45388772 0.54611228 0.00000000 1.0 -0.44812368 0.55187632 0.00000000 1.0 -0.44235965 0.55764035 0.00000000 1.0 -0.43659561 0.56340439 0.00000000 1.0 -0.43083158 0.56916842 0.00000000 1.0 -0.42506754 0.57493246 0.00000000 1.0 -0.41930351 0.58069649 0.00000000 1.0 -0.41353947 0.58646053 0.00000000 1.0 -0.40777544 0.59222456 0.00000000 1.0 -0.40201140 0.59798860 0.00000000 1.0 -0.39624737 0.60375263 0.00000000 1.0 -0.39048333 0.60951667 0.00000000 1.0 -0.38471930 0.61528070 0.00000000 1.0 -0.37895526 0.62104474 0.00000000 1.0 -0.37319122 0.62680878 0.00000000 1.0 -0.36742719 0.63257281 0.00000000 1.0 -0.36166315 0.63833685 0.00000000 1.0 -0.35589912 0.64410088 0.00000000 1.0 -0.35013508 0.64986492 0.00000000 1.0 -0.34437105 0.65562895 0.00000000 1.0 -0.33860701 0.66139299 0.00000000 1.0 -0.33284298 0.66715702 0.00000000 1.0 -0.32707894 0.67292106 0.00000000 1.0 -0.32131491 0.67868509 0.00000000 1.0 -0.31555087 0.68444913 0.00000000 1.0 -0.30978684 0.69021316 0.00000000 1.0 -0.30402280 0.69597720 0.00000000 1.0 -0.29825877 0.70174123 0.00000000 1.0 -0.29249473 0.70750527 0.00000000 1.0 -0.28673070 0.71326930 0.00000000 1.0 -0.28096666 0.71903334 0.00000000 1.0 -0.27520263 0.72479737 0.00000000 1.0 -0.26943859 0.73056141 0.00000000 1.0 -0.26943859 0.73056141 0.00000000 1.0 -0.26943859 0.73056141 0.04545455 1.0 -0.26943859 0.73056141 0.09090909 1.0 -0.26943859 0.73056141 0.13636364 1.0 -0.26943859 0.73056141 0.18181818 1.0 -0.26943859 0.73056141 0.22727273 1.0 -0.26943859 0.73056141 0.27272727 1.0 -0.26943859 0.73056141 0.31818182 1.0 -0.26943859 0.73056141 0.36363636 1.0 -0.26943859 0.73056141 0.40909091 1.0 -0.26943859 0.73056141 0.45454545 1.0 -0.26943859 0.73056141 0.50000000 1.0 -0.26943859 0.73056141 0.50000000 1.0 -0.27520263 0.72479737 0.50000000 1.0 -0.28096666 0.71903334 0.50000000 1.0 -0.28673070 0.71326930 0.50000000 1.0 -0.29249473 0.70750527 0.50000000 1.0 -0.29825877 0.70174123 0.50000000 1.0 -0.30402280 0.69597720 0.50000000 1.0 -0.30978684 0.69021316 0.50000000 1.0 -0.31555087 0.68444913 0.50000000 1.0 -0.32131491 0.67868509 0.50000000 1.0 -0.32707894 0.67292106 0.50000000 1.0 -0.33284298 0.66715702 0.50000000 1.0 -0.33860701 0.66139299 0.50000000 1.0 -0.34437105 0.65562895 0.50000000 1.0 -0.35013508 0.64986492 0.50000000 1.0 -0.35589912 0.64410088 0.50000000 1.0 -0.36166315 0.63833685 0.50000000 1.0 -0.36742719 0.63257281 0.50000000 1.0 -0.37319122 0.62680878 0.50000000 1.0 -0.37895526 0.62104474 0.50000000 1.0 -0.38471930 0.61528070 0.50000000 1.0 -0.39048333 0.60951667 0.50000000 1.0 -0.39624737 0.60375263 0.50000000 1.0 -0.40201140 0.59798860 0.50000000 1.0 -0.40777544 0.59222456 0.50000000 1.0 -0.41353947 0.58646053 0.50000000 1.0 -0.41930351 0.58069649 0.50000000 1.0 -0.42506754 0.57493246 0.50000000 1.0 -0.43083158 0.56916842 0.50000000 1.0 -0.43659561 0.56340439 0.50000000 1.0 -0.44235965 0.55764035 0.50000000 1.0 -0.44812368 0.55187632 0.50000000 1.0 -0.45388772 0.54611228 0.50000000 1.0 -0.45965175 0.54034825 0.50000000 1.0 -0.46541579 0.53458421 0.50000000 1.0 -0.47117982 0.52882018 0.50000000 1.0 -0.47694386 0.52305614 0.50000000 1.0 -0.48270789 0.51729211 0.50000000 1.0 -0.48847193 0.51152807 0.50000000 1.0 -0.49423596 0.50576404 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.45454545 1.0 -0.50000000 0.50000000 0.40909091 1.0 -0.50000000 0.50000000 0.36363636 1.0 -0.50000000 0.50000000 0.31818182 1.0 -0.50000000 0.50000000 0.27272727 1.0 -0.50000000 0.50000000 0.22727273 1.0 -0.50000000 0.50000000 0.18181818 1.0 -0.50000000 0.50000000 0.13636364 1.0 -0.50000000 0.50000000 0.09090909 1.0 -0.50000000 0.50000000 0.04545455 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.02083333 0.02083333 0.50000000 1.0 -0.04166667 0.04166667 0.50000000 1.0 -0.06250000 0.06250000 0.50000000 1.0 -0.08333333 0.08333333 0.50000000 1.0 -0.10416667 0.10416667 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.14583333 0.14583333 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.18750000 0.18750000 0.50000000 1.0 -0.20833333 0.20833333 0.50000000 1.0 -0.22916667 0.22916667 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.27083333 0.27083333 0.50000000 1.0 -0.29166667 0.29166667 0.50000000 1.0 -0.31250000 0.31250000 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.35416667 0.35416667 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.39583333 0.39583333 0.50000000 1.0 -0.41666667 0.41666667 0.50000000 1.0 -0.43750000 0.43750000 0.50000000 1.0 -0.45833333 0.45833333 0.50000000 1.0 -0.47916667 0.47916667 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0