! Pwscf input file created with ciftopw.py ! Compound: Ta2B &control calculation = 'bands' prefix = 'Ta2B' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9918066456443508 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.2614495932793879 celldm(5) = -0.2614495932793879 celldm(6) = -0.4771008134412239 nat = 6 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 325.00000000 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 Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 350 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01282051 1.0 -0.00000000 0.00000000 0.02564103 1.0 -0.00000000 0.00000000 0.03846154 1.0 -0.00000000 0.00000000 0.05128205 1.0 0.00000000 0.00000000 0.06410256 1.0 -0.00000000 0.00000000 0.07692308 1.0 -0.00000000 0.00000000 0.08974359 1.0 -0.00000000 0.00000000 0.10256410 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.12820513 1.0 -0.00000000 0.00000000 0.14102564 1.0 -0.00000000 0.00000000 0.15384615 1.0 0.00000000 -0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.17948718 1.0 0.00000000 0.00000000 0.19230769 1.0 -0.00000000 0.00000000 0.20512821 1.0 0.00000000 0.00000000 0.21794872 1.0 0.00000000 0.00000000 0.23076923 1.0 -0.00000000 0.00000000 0.24358974 1.0 0.00000000 0.00000000 0.25641026 1.0 0.00000000 0.00000000 0.26923077 1.0 -0.00000000 0.00000000 0.28205128 1.0 -0.00000000 0.00000000 0.29487179 1.0 -0.00000000 0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.32051282 1.0 0.00000000 -0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.34615385 1.0 -0.00000000 0.00000000 0.35897436 1.0 -0.00000000 0.00000000 0.37179487 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 -0.00000000 0.39743590 1.0 -0.00000000 0.00000000 0.41025641 1.0 -0.00000000 0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.43589744 1.0 0.00000000 0.00000000 0.44871795 1.0 0.00000000 0.00000000 0.46153846 1.0 -0.00000000 0.00000000 0.47435897 1.0 -0.00000000 0.00000000 0.48717949 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01282051 0.01282051 0.50000000 1.0 -0.02564103 0.02564103 0.50000000 1.0 -0.03846154 0.03846154 0.50000000 1.0 -0.05128205 0.05128205 0.50000000 1.0 -0.06410256 0.06410256 0.50000000 1.0 -0.07692308 0.07692308 0.50000000 1.0 -0.08974359 0.08974359 0.50000000 1.0 -0.10256410 0.10256410 0.50000000 1.0 -0.11538462 0.11538462 0.50000000 1.0 -0.12820513 0.12820513 0.50000000 1.0 -0.14102564 0.14102564 0.50000000 1.0 -0.15384615 0.15384615 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.17948718 0.17948718 0.50000000 1.0 -0.19230769 0.19230769 0.50000000 1.0 -0.20512821 0.20512821 0.50000000 1.0 -0.21794872 0.21794872 0.50000000 1.0 -0.23076923 0.23076923 0.50000000 1.0 -0.24358974 0.24358974 0.50000000 1.0 -0.25641026 0.25641026 0.50000000 1.0 -0.26923077 0.26923077 0.50000000 1.0 -0.28205128 0.28205128 0.50000000 1.0 -0.29487179 0.29487179 0.50000000 1.0 -0.30769231 0.30769231 0.50000000 1.0 -0.32051282 0.32051282 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.34615385 0.34615385 0.50000000 1.0 -0.35897436 0.35897436 0.50000000 1.0 -0.37179487 0.37179487 0.50000000 1.0 -0.38461538 0.38461538 0.50000000 1.0 -0.39743590 0.39743590 0.50000000 1.0 -0.41025641 0.41025641 0.50000000 1.0 -0.42307692 0.42307692 0.50000000 1.0 -0.43589744 0.43589744 0.50000000 1.0 -0.44871795 0.44871795 0.50000000 1.0 -0.46153846 0.46153846 0.50000000 1.0 -0.47435897 0.47435897 0.50000000 1.0 -0.48717949 0.48717949 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.49090909 0.49090909 0.49090909 1.0 -0.48181818 0.48181818 0.48181818 1.0 -0.47272727 0.47272727 0.47272727 1.0 -0.46363636 0.46363636 0.46363636 1.0 -0.45454545 0.45454545 0.45454545 1.0 -0.44545455 0.44545455 0.44545455 1.0 -0.43636364 0.43636364 0.43636364 1.0 -0.42727273 0.42727273 0.42727273 1.0 -0.41818182 0.41818182 0.41818182 1.0 -0.40909091 0.40909091 0.40909091 1.0 -0.40000000 0.40000000 0.40000000 1.0 -0.39090909 0.39090909 0.39090909 1.0 -0.38181818 0.38181818 0.38181818 1.0 -0.37272727 0.37272727 0.37272727 1.0 -0.36363636 0.36363636 0.36363636 1.0 -0.35454545 0.35454545 0.35454545 1.0 -0.34545455 0.34545455 0.34545455 1.0 -0.33636364 0.33636364 0.33636364 1.0 -0.32727273 0.32727273 0.32727273 1.0 -0.31818182 0.31818182 0.31818182 1.0 -0.30909091 0.30909091 0.30909091 1.0 -0.30000000 0.30000000 0.30000000 1.0 -0.29090909 0.29090909 0.29090909 1.0 -0.28181818 0.28181818 0.28181818 1.0 -0.27272727 0.27272727 0.27272727 1.0 -0.26363636 0.26363636 0.26363636 1.0 -0.25454545 0.25454545 0.25454545 1.0 -0.24545455 0.24545455 0.24545455 1.0 -0.23636364 0.23636364 0.23636364 1.0 -0.22727273 0.22727273 0.22727273 1.0 -0.21818182 0.21818182 0.21818182 1.0 -0.20909091 0.20909091 0.20909091 1.0 -0.20000000 0.20000000 0.20000000 1.0 -0.19090909 0.19090909 0.19090909 1.0 -0.18181818 0.18181818 0.18181818 1.0 -0.17272727 0.17272727 0.17272727 1.0 -0.16363636 0.16363636 0.16363636 1.0 -0.15454545 0.15454545 0.15454545 1.0 -0.14545455 0.14545455 0.14545455 1.0 -0.13636364 0.13636364 0.13636364 1.0 -0.12727273 0.12727273 0.12727273 1.0 -0.11818182 0.11818182 0.11818182 1.0 -0.10909091 0.10909091 0.10909091 1.0 -0.10000000 0.10000000 0.10000000 1.0 -0.09090909 0.09090909 0.09090909 1.0 -0.08181818 0.08181818 0.08181818 1.0 -0.07272727 0.07272727 0.07272727 1.0 -0.06363636 0.06363636 0.06363636 1.0 -0.05454545 0.05454545 0.05454545 1.0 -0.04545455 0.04545455 0.04545455 1.0 -0.03636364 0.03636364 0.03636364 1.0 -0.02727273 0.02727273 0.02727273 1.0 -0.01818182 0.01818182 0.01818182 1.0 -0.00909091 0.00909091 0.00909091 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00762503 0.00762503 -0.00762503 1.0 0.01525007 0.01525007 -0.01525007 1.0 0.02287510 0.02287510 -0.02287510 1.0 0.03050013 0.03050013 -0.03050013 1.0 0.03812517 0.03812517 -0.03812517 1.0 0.04575020 0.04575020 -0.04575020 1.0 0.05337523 0.05337523 -0.05337523 1.0 0.06100027 0.06100027 -0.06100027 1.0 0.06862530 0.06862530 -0.06862530 1.0 0.07625033 0.07625033 -0.07625033 1.0 0.08387537 0.08387537 -0.08387537 1.0 0.09150040 0.09150040 -0.09150040 1.0 0.09912543 0.09912543 -0.09912543 1.0 0.10675047 0.10675047 -0.10675047 1.0 0.11437550 0.11437550 -0.11437550 1.0 0.12200053 0.12200053 -0.12200053 1.0 0.12962557 0.12962557 -0.12962557 1.0 0.13725060 0.13725060 -0.13725060 1.0 0.14487563 0.14487563 -0.14487563 1.0 0.15250066 0.15250066 -0.15250066 1.0 0.16012570 0.16012570 -0.16012570 1.0 0.16775073 0.16775073 -0.16775073 1.0 0.17537576 0.17537576 -0.17537576 1.0 0.18300080 0.18300080 -0.18300080 1.0 0.19062583 0.19062583 -0.19062583 1.0 0.19825086 0.19825086 -0.19825086 1.0 0.20587590 0.20587590 -0.20587590 1.0 0.21350093 0.21350093 -0.21350093 1.0 0.22112596 0.22112596 -0.22112596 1.0 0.22875100 0.22875100 -0.22875100 1.0 0.23637603 0.23637603 -0.23637603 1.0 0.24400106 0.24400106 -0.24400106 1.0 0.25162610 0.25162610 -0.25162610 1.0 0.25925113 0.25925113 -0.25925113 1.0 0.26687616 0.26687616 -0.26687616 1.0 0.27450120 0.27450120 -0.27450120 1.0 0.28212623 0.28212623 -0.28212623 1.0 0.28975126 0.28975126 -0.28975126 1.0 0.29737630 0.29737630 -0.29737630 1.0 0.30500133 0.30500133 -0.30500133 1.0 0.31262636 0.31262636 -0.31262636 1.0 0.32025140 0.32025140 -0.32025140 1.0 0.32787643 0.32787643 -0.32787643 1.0 0.33550146 0.33550146 -0.33550146 1.0 0.34312650 0.34312650 -0.34312650 1.0 0.35075153 0.35075153 -0.35075153 1.0 0.35837656 0.35837656 -0.35837656 1.0 0.36600160 0.36600160 -0.36600160 1.0 0.37362663 0.37362663 -0.37362663 1.0 0.38125166 0.38125166 -0.38125166 1.0 0.38887670 0.38887670 -0.38887670 1.0 0.39650173 0.39650173 -0.39650173 1.0 0.40412676 0.40412676 -0.40412676 1.0 0.41175179 0.41175179 -0.41175179 1.0 0.41937683 0.41937683 -0.41937683 1.0 0.42700186 0.42700186 -0.42700186 1.0 0.42700186 0.42700186 -0.42700186 1.0 0.42306849 0.42306849 -0.41195738 1.0 0.41913511 0.41913511 -0.39691289 1.0 0.41520174 0.41520174 -0.38186840 1.0 0.41126836 0.41126836 -0.36682392 1.0 0.40733499 0.40733499 -0.35177943 1.0 0.40340161 0.40340161 -0.33673495 1.0 0.39946824 0.39946824 -0.32169046 1.0 0.39553486 0.39553486 -0.30664597 1.0 0.39160149 0.39160149 -0.29160149 1.0 0.38766811 0.38766811 -0.27655700 1.0 0.38373474 0.38373474 -0.26151252 1.0 0.37980136 0.37980136 -0.24646803 1.0 0.37586799 0.37586799 -0.23142355 1.0 0.37193462 0.37193462 -0.21637906 1.0 0.36800124 0.36800124 -0.20133457 1.0 0.36406787 0.36406787 -0.18629009 1.0 0.36013449 0.36013449 -0.17124560 1.0 0.35620112 0.35620112 -0.15620112 1.0 0.35226774 0.35226774 -0.14115663 1.0 0.34833437 0.34833437 -0.12611215 1.0 0.34440099 0.34440099 -0.11106766 1.0 0.34046762 0.34046762 -0.09602317 1.0 0.33653424 0.33653424 -0.08097869 1.0 0.33260087 0.33260087 -0.06593420 1.0 0.32866749 0.32866749 -0.05088972 1.0 0.32473412 0.32473412 -0.03584523 1.0 0.32080074 0.32080074 -0.02080074 1.0 0.31686737 0.31686737 -0.00575626 1.0 0.31293400 0.31293400 0.00928823 1.0 0.30900062 0.30900062 0.02433271 1.0 0.30506725 0.30506725 0.03937720 1.0 0.30113387 0.30113387 0.05442168 1.0 0.29720050 0.29720050 0.06946617 1.0 0.29326712 0.29326712 0.08451066 1.0 0.28933375 0.28933375 0.09955514 1.0 0.28540037 0.28540037 0.11459963 1.0 0.28146700 0.28146700 0.12964411 1.0 0.27753362 0.27753362 0.14468860 1.0 0.27360025 0.27360025 0.15973309 1.0 0.26966687 0.26966687 0.17477757 1.0 0.26573350 0.26573350 0.18982206 1.0 0.26180012 0.26180012 0.20486654 1.0 0.25786675 0.25786675 0.21991103 1.0 0.25393337 0.25393337 0.23495551 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.24107143 0.25892857 0.24107143 1.0 0.23214286 0.26785714 0.23214286 1.0 0.22321429 0.27678571 0.22321429 1.0 0.21428571 0.28571429 0.21428571 1.0 0.20535714 0.29464286 0.20535714 1.0 0.19642857 0.30357143 0.19642857 1.0 0.18750000 0.31250000 0.18750000 1.0 0.17857143 0.32142857 0.17857143 1.0 0.16964286 0.33035714 0.16964286 1.0 0.16071429 0.33928571 0.16071429 1.0 0.15178571 0.34821429 0.15178571 1.0 0.14285714 0.35714286 0.14285714 1.0 0.13392857 0.36607143 0.13392857 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11607143 0.38392857 0.11607143 1.0 0.10714286 0.39285714 0.10714286 1.0 0.09821429 0.40178571 0.09821429 1.0 0.08928571 0.41071429 0.08928571 1.0 0.08035714 0.41964286 0.08035714 1.0 0.07142857 0.42857143 0.07142857 1.0 0.06250000 0.43750000 0.06250000 1.0 0.05357143 0.44642857 0.05357143 1.0 0.04464286 0.45535714 0.04464286 1.0 0.03571429 0.46428571 0.03571429 1.0 0.02678571 0.47321429 0.02678571 1.0 0.01785714 0.48214286 0.01785714 1.0 0.00892857 0.49107143 0.00892857 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.01186116 0.50202773 0.01186116 1.0 -0.02372233 0.50405545 0.02372233 1.0 -0.03558349 0.50608318 0.03558349 1.0 -0.04744465 0.50811090 0.04744465 1.0 -0.05930581 0.51013863 0.05930581 1.0 -0.07116698 0.51216636 0.07116698 1.0 -0.08302814 0.51419408 0.08302814 1.0 -0.09488930 0.51622181 0.09488930 1.0 -0.10675047 0.51824953 0.10675047 1.0 -0.11861163 0.52027726 0.11861163 1.0 -0.13047279 0.52230499 0.13047279 1.0 -0.14233395 0.52433271 0.14233395 1.0 -0.15419512 0.52636044 0.15419512 1.0 -0.16605628 0.52838817 0.16605628 1.0 -0.17791744 0.53041589 0.17791744 1.0 -0.18977861 0.53244362 0.18977861 1.0 -0.20163977 0.53447134 0.20163977 1.0 -0.21350093 0.53649907 0.21350093 1.0 -0.22536209 0.53852680 0.22536209 1.0 -0.23722326 0.54055452 0.23722326 1.0 -0.24908442 0.54258225 0.24908442 1.0 -0.26094558 0.54460997 0.26094558 1.0 -0.27280674 0.54663770 0.27280674 1.0 -0.28466791 0.54866543 0.28466791 1.0 -0.29652907 0.55069315 0.29652907 1.0 -0.30839023 0.55272088 0.30839023 1.0 -0.32025140 0.55474860 0.32025140 1.0 -0.33211256 0.55677633 0.33211256 1.0 -0.34397372 0.55880406 0.34397372 1.0 -0.35583488 0.56083178 0.35583488 1.0 -0.36769605 0.56285951 0.36769605 1.0 -0.37955721 0.56488723 0.37955721 1.0 -0.39141837 0.56691496 0.39141837 1.0 -0.40327954 0.56894269 0.40327954 1.0 -0.41514070 0.57097041 0.41514070 1.0 -0.42700186 0.57299814 0.42700186 1.0 -0.42700186 0.57299814 0.42700186 1.0 -0.43430168 0.56569832 0.43430168 1.0 -0.44160149 0.55839851 0.44160149 1.0 -0.44890130 0.55109870 0.44890130 1.0 -0.45620112 0.54379888 0.45620112 1.0 -0.46350093 0.53649907 0.46350093 1.0 -0.47080074 0.52919926 0.47080074 1.0 -0.47810056 0.52189944 0.47810056 1.0 -0.48540037 0.51459963 0.48540037 1.0 -0.49270019 0.50729981 0.49270019 1.0 -0.50000000 0.50000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00757576 0.00757576 0.49242424 1.0 0.01515152 0.01515152 0.48484848 1.0 0.02272727 0.02272727 0.47727273 1.0 0.03030303 0.03030303 0.46969697 1.0 0.03787879 0.03787879 0.46212121 1.0 0.04545455 0.04545455 0.45454545 1.0 0.05303030 0.05303030 0.44696970 1.0 0.06060606 0.06060606 0.43939394 1.0 0.06818182 0.06818182 0.43181818 1.0 0.07575758 0.07575758 0.42424242 1.0 0.08333333 0.08333333 0.41666667 1.0 0.09090909 0.09090909 0.40909091 1.0 0.09848485 0.09848485 0.40151515 1.0 0.10606061 0.10606061 0.39393939 1.0 0.11363636 0.11363636 0.38636364 1.0 0.12121212 0.12121212 0.37878788 1.0 0.12878788 0.12878788 0.37121212 1.0 0.13636364 0.13636364 0.36363636 1.0 0.14393939 0.14393939 0.35606061 1.0 0.15151515 0.15151515 0.34848485 1.0 0.15909091 0.15909091 0.34090909 1.0 0.16666667 0.16666667 0.33333333 1.0 0.17424242 0.17424242 0.32575758 1.0 0.18181818 0.18181818 0.31818182 1.0 0.18939394 0.18939394 0.31060606 1.0 0.19696970 0.19696970 0.30303030 1.0 0.20454545 0.20454545 0.29545455 1.0 0.21212121 0.21212121 0.28787879 1.0 0.21969697 0.21969697 0.28030303 1.0 0.22727273 0.22727273 0.27272727 1.0 0.23484848 0.23484848 0.26515152 1.0 0.24242424 0.24242424 0.25757576 1.0 0.25000000 0.25000000 0.25000000 1.0