! Pwscf input file created with ciftopw.py ! Compound: NbNiTe5 &control calculation = 'bands' prefix = 'NbNiTe5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8279536279350932 celldm(2) = 1.0000000000000000 celldm(3) = 2.2260486939704962 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8549675152381871 nat = 14 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 267.00000000 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 306 0.00000000 0.00000000 0.00000000 1.0 0.00573503 0.00573503 0.00000000 1.0 0.01147006 0.01147006 0.00000000 1.0 0.01720510 0.01720510 0.00000000 1.0 0.02294013 0.02294013 0.00000000 1.0 0.02867516 0.02867516 0.00000000 1.0 0.03441019 0.03441019 0.00000000 1.0 0.04014522 0.04014522 0.00000000 1.0 0.04588026 0.04588026 0.00000000 1.0 0.05161529 0.05161529 0.00000000 1.0 0.05735032 0.05735032 0.00000000 1.0 0.06308535 0.06308535 0.00000000 1.0 0.06882038 0.06882038 0.00000000 1.0 0.07455541 0.07455541 0.00000000 1.0 0.08029045 0.08029045 0.00000000 1.0 0.08602548 0.08602548 0.00000000 1.0 0.09176051 0.09176051 0.00000000 1.0 0.09749554 0.09749554 0.00000000 1.0 0.10323057 0.10323057 0.00000000 1.0 0.10896561 0.10896561 0.00000000 1.0 0.11470064 0.11470064 0.00000000 1.0 0.12043567 0.12043567 0.00000000 1.0 0.12617070 0.12617070 0.00000000 1.0 0.13190573 0.13190573 0.00000000 1.0 0.13764077 0.13764077 0.00000000 1.0 0.14337580 0.14337580 0.00000000 1.0 0.14911083 0.14911083 0.00000000 1.0 0.15484586 0.15484586 0.00000000 1.0 0.16058089 0.16058089 0.00000000 1.0 0.16631593 0.16631593 0.00000000 1.0 0.17205096 0.17205096 0.00000000 1.0 0.17778599 0.17778599 0.00000000 1.0 0.18352102 0.18352102 0.00000000 1.0 0.18925605 0.18925605 0.00000000 1.0 0.19499108 0.19499108 0.00000000 1.0 0.20072612 0.20072612 0.00000000 1.0 0.20646115 0.20646115 0.00000000 1.0 0.21219618 0.21219618 0.00000000 1.0 0.21793121 0.21793121 0.00000000 1.0 0.22366624 0.22366624 0.00000000 1.0 0.22940128 0.22940128 0.00000000 1.0 0.23513631 0.23513631 0.00000000 1.0 0.24087134 0.24087134 0.00000000 1.0 0.24660637 0.24660637 0.00000000 1.0 0.25234140 0.25234140 0.00000000 1.0 0.25807644 0.25807644 0.00000000 1.0 0.26381147 0.26381147 0.00000000 1.0 0.26954650 0.26954650 0.00000000 1.0 0.26954650 0.26954650 0.00000000 1.0 0.24881215 0.28727369 0.00000000 1.0 0.22807781 0.30500088 0.00000000 1.0 0.20734346 0.32272808 0.00000000 1.0 0.18660911 0.34045527 0.00000000 1.0 0.16587477 0.35818246 0.00000000 1.0 0.14514042 0.37590965 0.00000000 1.0 0.12440608 0.39363685 0.00000000 1.0 0.10367173 0.41136404 0.00000000 1.0 0.08293738 0.42909123 0.00000000 1.0 0.06220304 0.44681842 0.00000000 1.0 0.04146869 0.46454562 0.00000000 1.0 0.02073435 0.48227281 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 0.02073435 0.48227281 0.50000000 1.0 0.04146869 0.46454562 0.50000000 1.0 0.06220304 0.44681842 0.50000000 1.0 0.08293738 0.42909123 0.50000000 1.0 0.10367173 0.41136404 0.50000000 1.0 0.12440608 0.39363685 0.50000000 1.0 0.14514042 0.37590965 0.50000000 1.0 0.16587477 0.35818246 0.50000000 1.0 0.18660911 0.34045527 0.50000000 1.0 0.20734346 0.32272808 0.50000000 1.0 0.22807781 0.30500088 0.50000000 1.0 0.24881215 0.28727369 0.50000000 1.0 0.26954650 0.26954650 0.50000000 1.0 0.26954650 0.26954650 0.50000000 1.0 0.26381147 0.26381147 0.50000000 1.0 0.25807644 0.25807644 0.50000000 1.0 0.25234140 0.25234140 0.50000000 1.0 0.24660637 0.24660637 0.50000000 1.0 0.24087134 0.24087134 0.50000000 1.0 0.23513631 0.23513631 0.50000000 1.0 0.22940128 0.22940128 0.50000000 1.0 0.22366624 0.22366624 0.50000000 1.0 0.21793121 0.21793121 0.50000000 1.0 0.21219618 0.21219618 0.50000000 1.0 0.20646115 0.20646115 0.50000000 1.0 0.20072612 0.20072612 0.50000000 1.0 0.19499108 0.19499108 0.50000000 1.0 0.18925605 0.18925605 0.50000000 1.0 0.18352102 0.18352102 0.50000000 1.0 0.17778599 0.17778599 0.50000000 1.0 0.17205096 0.17205096 0.50000000 1.0 0.16631593 0.16631593 0.50000000 1.0 0.16058089 0.16058089 0.50000000 1.0 0.15484586 0.15484586 0.50000000 1.0 0.14911083 0.14911083 0.50000000 1.0 0.14337580 0.14337580 0.50000000 1.0 0.13764077 0.13764077 0.50000000 1.0 0.13190573 0.13190573 0.50000000 1.0 0.12617070 0.12617070 0.50000000 1.0 0.12043567 0.12043567 0.50000000 1.0 0.11470064 0.11470064 0.50000000 1.0 0.10896561 0.10896561 0.50000000 1.0 0.10323057 0.10323057 0.50000000 1.0 0.09749554 0.09749554 0.50000000 1.0 0.09176051 0.09176051 0.50000000 1.0 0.08602548 0.08602548 0.50000000 1.0 0.08029045 0.08029045 0.50000000 1.0 0.07455541 0.07455541 0.50000000 1.0 0.06882038 0.06882038 0.50000000 1.0 0.06308535 0.06308535 0.50000000 1.0 0.05735032 0.05735032 0.50000000 1.0 0.05161529 0.05161529 0.50000000 1.0 0.04588026 0.04588026 0.50000000 1.0 0.04014522 0.04014522 0.50000000 1.0 0.03441019 0.03441019 0.50000000 1.0 0.02867516 0.02867516 0.50000000 1.0 0.02294013 0.02294013 0.50000000 1.0 0.01720510 0.01720510 0.50000000 1.0 0.01147006 0.01147006 0.50000000 1.0 0.00573503 0.00573503 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 -0.02000000 0.02000000 0.00000000 1.0 -0.04000000 0.04000000 0.00000000 1.0 -0.06000000 0.06000000 0.00000000 1.0 -0.08000000 0.08000000 0.00000000 1.0 -0.10000000 0.10000000 0.00000000 1.0 -0.12000000 0.12000000 0.00000000 1.0 -0.14000000 0.14000000 0.00000000 1.0 -0.16000000 0.16000000 0.00000000 1.0 -0.18000000 0.18000000 0.00000000 1.0 -0.20000000 0.20000000 0.00000000 1.0 -0.22000000 0.22000000 0.00000000 1.0 -0.24000000 0.24000000 0.00000000 1.0 -0.26000000 0.26000000 0.00000000 1.0 -0.28000000 0.28000000 0.00000000 1.0 -0.30000000 0.30000000 0.00000000 1.0 -0.32000000 0.32000000 0.00000000 1.0 -0.34000000 0.34000000 0.00000000 1.0 -0.36000000 0.36000000 0.00000000 1.0 -0.38000000 0.38000000 0.00000000 1.0 -0.40000000 0.40000000 0.00000000 1.0 -0.42000000 0.42000000 0.00000000 1.0 -0.44000000 0.44000000 0.00000000 1.0 -0.46000000 0.46000000 0.00000000 1.0 -0.48000000 0.48000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49423866 0.50576134 0.00000000 1.0 -0.48847732 0.51152268 0.00000000 1.0 -0.48271599 0.51728401 0.00000000 1.0 -0.47695465 0.52304535 0.00000000 1.0 -0.47119331 0.52880669 0.00000000 1.0 -0.46543197 0.53456803 0.00000000 1.0 -0.45967064 0.54032936 0.00000000 1.0 -0.45390930 0.54609070 0.00000000 1.0 -0.44814796 0.55185204 0.00000000 1.0 -0.44238662 0.55761338 0.00000000 1.0 -0.43662529 0.56337471 0.00000000 1.0 -0.43086395 0.56913605 0.00000000 1.0 -0.42510261 0.57489739 0.00000000 1.0 -0.41934127 0.58065873 0.00000000 1.0 -0.41357994 0.58642006 0.00000000 1.0 -0.40781860 0.59218140 0.00000000 1.0 -0.40205726 0.59794274 0.00000000 1.0 -0.39629592 0.60370408 0.00000000 1.0 -0.39053459 0.60946541 0.00000000 1.0 -0.38477325 0.61522675 0.00000000 1.0 -0.37901191 0.62098809 0.00000000 1.0 -0.37325057 0.62674943 0.00000000 1.0 -0.36748924 0.63251076 0.00000000 1.0 -0.36172790 0.63827210 0.00000000 1.0 -0.35596656 0.64403344 0.00000000 1.0 -0.35020522 0.64979478 0.00000000 1.0 -0.34444389 0.65555611 0.00000000 1.0 -0.33868255 0.66131745 0.00000000 1.0 -0.33292121 0.66707879 0.00000000 1.0 -0.32715987 0.67284013 0.00000000 1.0 -0.32139854 0.67860146 0.00000000 1.0 -0.31563720 0.68436280 0.00000000 1.0 -0.30987586 0.69012414 0.00000000 1.0 -0.30411452 0.69588548 0.00000000 1.0 -0.29835319 0.70164681 0.00000000 1.0 -0.29259185 0.70740815 0.00000000 1.0 -0.28683051 0.71316949 0.00000000 1.0 -0.28106917 0.71893083 0.00000000 1.0 -0.27530784 0.72469216 0.00000000 1.0 -0.26954650 0.73045350 0.00000000 1.0 -0.26954650 0.73045350 0.00000000 1.0 -0.26954650 0.73045350 0.04545455 1.0 -0.26954650 0.73045350 0.09090909 1.0 -0.26954650 0.73045350 0.13636364 1.0 -0.26954650 0.73045350 0.18181818 1.0 -0.26954650 0.73045350 0.22727273 1.0 -0.26954650 0.73045350 0.27272727 1.0 -0.26954650 0.73045350 0.31818182 1.0 -0.26954650 0.73045350 0.36363636 1.0 -0.26954650 0.73045350 0.40909091 1.0 -0.26954650 0.73045350 0.45454545 1.0 -0.26954650 0.73045350 0.50000000 1.0 -0.26954650 0.73045350 0.50000000 1.0 -0.27530784 0.72469216 0.50000000 1.0 -0.28106917 0.71893083 0.50000000 1.0 -0.28683051 0.71316949 0.50000000 1.0 -0.29259185 0.70740815 0.50000000 1.0 -0.29835319 0.70164681 0.50000000 1.0 -0.30411452 0.69588548 0.50000000 1.0 -0.30987586 0.69012414 0.50000000 1.0 -0.31563720 0.68436280 0.50000000 1.0 -0.32139854 0.67860146 0.50000000 1.0 -0.32715987 0.67284013 0.50000000 1.0 -0.33292121 0.66707879 0.50000000 1.0 -0.33868255 0.66131745 0.50000000 1.0 -0.34444389 0.65555611 0.50000000 1.0 -0.35020522 0.64979478 0.50000000 1.0 -0.35596656 0.64403344 0.50000000 1.0 -0.36172790 0.63827210 0.50000000 1.0 -0.36748924 0.63251076 0.50000000 1.0 -0.37325057 0.62674943 0.50000000 1.0 -0.37901191 0.62098809 0.50000000 1.0 -0.38477325 0.61522675 0.50000000 1.0 -0.39053459 0.60946541 0.50000000 1.0 -0.39629592 0.60370408 0.50000000 1.0 -0.40205726 0.59794274 0.50000000 1.0 -0.40781860 0.59218140 0.50000000 1.0 -0.41357994 0.58642006 0.50000000 1.0 -0.41934127 0.58065873 0.50000000 1.0 -0.42510261 0.57489739 0.50000000 1.0 -0.43086395 0.56913605 0.50000000 1.0 -0.43662529 0.56337471 0.50000000 1.0 -0.44238662 0.55761338 0.50000000 1.0 -0.44814796 0.55185204 0.50000000 1.0 -0.45390930 0.54609070 0.50000000 1.0 -0.45967064 0.54032936 0.50000000 1.0 -0.46543197 0.53456803 0.50000000 1.0 -0.47119331 0.52880669 0.50000000 1.0 -0.47695465 0.52304535 0.50000000 1.0 -0.48271599 0.51728401 0.50000000 1.0 -0.48847732 0.51152268 0.50000000 1.0 -0.49423866 0.50576134 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 -0.02000000 0.02000000 0.50000000 1.0 -0.04000000 0.04000000 0.50000000 1.0 -0.06000000 0.06000000 0.50000000 1.0 -0.08000000 0.08000000 0.50000000 1.0 -0.10000000 0.10000000 0.50000000 1.0 -0.12000000 0.12000000 0.50000000 1.0 -0.14000000 0.14000000 0.50000000 1.0 -0.16000000 0.16000000 0.50000000 1.0 -0.18000000 0.18000000 0.50000000 1.0 -0.20000000 0.20000000 0.50000000 1.0 -0.22000000 0.22000000 0.50000000 1.0 -0.24000000 0.24000000 0.50000000 1.0 -0.26000000 0.26000000 0.50000000 1.0 -0.28000000 0.28000000 0.50000000 1.0 -0.30000000 0.30000000 0.50000000 1.0 -0.32000000 0.32000000 0.50000000 1.0 -0.34000000 0.34000000 0.50000000 1.0 -0.36000000 0.36000000 0.50000000 1.0 -0.38000000 0.38000000 0.50000000 1.0 -0.40000000 0.40000000 0.50000000 1.0 -0.42000000 0.42000000 0.50000000 1.0 -0.44000000 0.44000000 0.50000000 1.0 -0.46000000 0.46000000 0.50000000 1.0 -0.48000000 0.48000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0