! Pwscf input file created with ciftopw.py ! Compound: Ba2TaN3 &control calculation = 'bands' prefix = 'Ba2TaN3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5766597500141799 celldm(2) = 1.0000000000000000 celldm(3) = 1.9928531335260735 celldm(4) = 0.0096447475778655 celldm(5) = 0.0096447475778655 celldm(6) = -0.5758123678449295 nat = 24 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 321.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 256 0.00000000 0.00000000 0.00000000 1.0 0.00961505 0.00961505 0.00018481 1.0 0.01923010 0.01923010 0.00036961 1.0 0.02884515 0.02884515 0.00055442 1.0 0.03846020 0.03846020 0.00073923 1.0 0.04807525 0.04807525 0.00092403 1.0 0.05769030 0.05769030 0.00110884 1.0 0.06730535 0.06730535 0.00129365 1.0 0.07692040 0.07692040 0.00147845 1.0 0.08653545 0.08653545 0.00166326 1.0 0.09615050 0.09615050 0.00184807 1.0 0.10576555 0.10576555 0.00203287 1.0 0.11538060 0.11538060 0.00221768 1.0 0.12499565 0.12499565 0.00240249 1.0 0.13461070 0.13461070 0.00258729 1.0 0.14422575 0.14422575 0.00277210 1.0 0.15384080 0.15384080 0.00295691 1.0 0.16345585 0.16345585 0.00314171 1.0 0.17307091 0.17307091 0.00332652 1.0 0.18268596 0.18268596 0.00351133 1.0 0.19230101 0.19230101 0.00369613 1.0 0.20191606 0.20191606 0.00388094 1.0 0.21153111 0.21153111 0.00406575 1.0 0.22114616 0.22114616 0.00425055 1.0 0.23076121 0.23076121 0.00443536 1.0 0.24037626 0.24037626 0.00462017 1.0 0.24999131 0.24999131 0.00480497 1.0 0.25960636 0.25960636 0.00498978 1.0 0.26922141 0.26922141 0.00517459 1.0 0.27883646 0.27883646 0.00535939 1.0 0.28845151 0.28845151 0.00554420 1.0 0.29806656 0.29806656 0.00572901 1.0 0.30768161 0.30768161 0.00591381 1.0 0.31729666 0.31729666 0.00609862 1.0 0.31729666 0.31729666 0.00609862 1.0 0.31748926 0.31748926 0.04589476 1.0 0.31768186 0.31768186 0.08569091 1.0 0.31787446 0.31787446 0.12548705 1.0 0.31806706 0.31806706 0.16528319 1.0 0.31825966 0.31825966 0.20507933 1.0 0.31845226 0.31845226 0.24487548 1.0 0.31864486 0.31864486 0.28467162 1.0 0.31883746 0.31883746 0.32446776 1.0 0.31903006 0.31903006 0.36426391 1.0 0.31922266 0.31922266 0.40406005 1.0 0.31941526 0.31941526 0.44385619 1.0 0.31960786 0.31960786 0.48365233 1.0 0.31960786 0.31960786 0.48365233 1.0 0.31729666 0.31729666 0.50609862 1.0 0.31498546 0.31498546 0.52854491 1.0 0.31498546 0.31498546 0.52854491 1.0 0.30544044 0.30544044 0.52767991 1.0 0.29589543 0.29589543 0.52681491 1.0 0.28635042 0.28635042 0.52594992 1.0 0.27680540 0.27680540 0.52508492 1.0 0.26726039 0.26726039 0.52421992 1.0 0.25771537 0.25771537 0.52335493 1.0 0.24817036 0.24817036 0.52248993 1.0 0.23862535 0.23862535 0.52162493 1.0 0.22908033 0.22908033 0.52075993 1.0 0.21953532 0.21953532 0.51989494 1.0 0.20999031 0.20999031 0.51902994 1.0 0.20044529 0.20044529 0.51816494 1.0 0.19090028 0.19090028 0.51729994 1.0 0.18135526 0.18135526 0.51643495 1.0 0.17181025 0.17181025 0.51556995 1.0 0.16226524 0.16226524 0.51470495 1.0 0.15272022 0.15272022 0.51383996 1.0 0.14317521 0.14317521 0.51297496 1.0 0.13363019 0.13363019 0.51210996 1.0 0.12408518 0.12408518 0.51124496 1.0 0.11454017 0.11454017 0.51037997 1.0 0.10499515 0.10499515 0.50951497 1.0 0.09545014 0.09545014 0.50864997 1.0 0.08590512 0.08590512 0.50778498 1.0 0.07636011 0.07636011 0.50691998 1.0 0.06681510 0.06681510 0.50605498 1.0 0.05727008 0.05727008 0.50518998 1.0 0.04772507 0.04772507 0.50432499 1.0 0.03818006 0.03818006 0.50345999 1.0 0.02863504 0.02863504 0.50259499 1.0 0.01909003 0.01909003 0.50172999 1.0 0.00954501 0.00954501 0.50086500 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01851852 -0.01851852 0.50000000 1.0 0.03703704 -0.03703704 0.50000000 1.0 0.05555556 -0.05555556 0.50000000 1.0 0.07407407 -0.07407407 0.50000000 1.0 0.09259259 -0.09259259 0.50000000 1.0 0.11111111 -0.11111111 0.50000000 1.0 0.12962963 -0.12962963 0.50000000 1.0 0.14814815 -0.14814815 0.50000000 1.0 0.16666667 -0.16666667 0.50000000 1.0 0.18518519 -0.18518519 0.50000000 1.0 0.20370370 -0.20370370 0.50000000 1.0 0.22222222 -0.22222222 0.50000000 1.0 0.24074074 -0.24074074 0.50000000 1.0 0.25925926 -0.25925926 0.50000000 1.0 0.27777778 -0.27777778 0.50000000 1.0 0.29629630 -0.29629630 0.50000000 1.0 0.31481481 -0.31481481 0.50000000 1.0 0.33333333 -0.33333333 0.50000000 1.0 0.35185185 -0.35185185 0.50000000 1.0 0.37037037 -0.37037037 0.50000000 1.0 0.38888889 -0.38888889 0.50000000 1.0 0.40740741 -0.40740741 0.50000000 1.0 0.42592593 -0.42592593 0.50000000 1.0 0.44444444 -0.44444444 0.50000000 1.0 0.46296296 -0.46296296 0.50000000 1.0 0.48148148 -0.48148148 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50949432 -0.49050568 0.50086040 1.0 0.51898865 -0.48101135 0.50172081 1.0 0.52848297 -0.47151703 0.50258121 1.0 0.53797729 -0.46202271 0.50344161 1.0 0.54747162 -0.45252838 0.50430202 1.0 0.55696594 -0.44303406 0.50516242 1.0 0.56646026 -0.43353974 0.50602282 1.0 0.57595458 -0.42404542 0.50688323 1.0 0.58544891 -0.41455109 0.50774363 1.0 0.59494323 -0.40505677 0.50860403 1.0 0.60443755 -0.39556245 0.50946444 1.0 0.61393188 -0.38606812 0.51032484 1.0 0.62342620 -0.37657380 0.51118525 1.0 0.63292052 -0.36707948 0.51204565 1.0 0.64241485 -0.35758515 0.51290605 1.0 0.65190917 -0.34809083 0.51376646 1.0 0.66140349 -0.33859651 0.51462686 1.0 0.67089782 -0.32910218 0.51548726 1.0 0.68039214 -0.31960786 0.51634767 1.0 0.68501454 -0.31498546 0.47145509 1.0 0.68482194 -0.31517806 0.43165895 1.0 0.68462934 -0.31537066 0.39186281 1.0 0.68443674 -0.31556326 0.35206666 1.0 0.68424414 -0.31575586 0.31227052 1.0 0.68405154 -0.31594846 0.27247438 1.0 0.68385894 -0.31614106 0.23267824 1.0 0.68366634 -0.31633366 0.19288209 1.0 0.68347374 -0.31652626 0.15308595 1.0 0.68328114 -0.31671886 0.11328981 1.0 0.68308854 -0.31691146 0.07349366 1.0 0.68289594 -0.31710406 0.03369752 1.0 0.68270334 -0.31729666 -0.00609862 1.0 0.68270334 -0.31729666 -0.00609862 1.0 0.67308738 -0.32691262 -0.00577764 1.0 0.66347141 -0.33652859 -0.00545666 1.0 0.65385544 -0.34614456 -0.00513568 1.0 0.64423948 -0.35576052 -0.00481470 1.0 0.63462351 -0.36537649 -0.00449372 1.0 0.62500755 -0.37499245 -0.00417274 1.0 0.61539158 -0.38460842 -0.00385176 1.0 0.60577562 -0.39422438 -0.00353078 1.0 0.59615965 -0.40384035 -0.00320980 1.0 0.58654369 -0.41345631 -0.00288882 1.0 0.57692772 -0.42307228 -0.00256784 1.0 0.56731176 -0.43268824 -0.00224686 1.0 0.55769579 -0.44230421 -0.00192588 1.0 0.54807983 -0.45192017 -0.00160490 1.0 0.53846386 -0.46153614 -0.00128392 1.0 0.52884790 -0.47115210 -0.00096294 1.0 0.51923193 -0.48076807 -0.00064196 1.0 0.50961597 -0.49038403 -0.00032098 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48148148 -0.48148148 0.00000000 1.0 0.46296296 -0.46296296 0.00000000 1.0 0.44444444 -0.44444444 0.00000000 1.0 0.42592593 -0.42592593 0.00000000 1.0 0.40740741 -0.40740741 0.00000000 1.0 0.38888889 -0.38888889 0.00000000 1.0 0.37037037 -0.37037037 0.00000000 1.0 0.35185185 -0.35185185 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.31481481 -0.31481481 0.00000000 1.0 0.29629630 -0.29629630 0.00000000 1.0 0.27777778 -0.27777778 0.00000000 1.0 0.25925926 -0.25925926 0.00000000 1.0 0.24074074 -0.24074074 0.00000000 1.0 0.22222222 -0.22222222 0.00000000 1.0 0.20370370 -0.20370370 0.00000000 1.0 0.18518519 -0.18518519 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.14814815 -0.14814815 0.00000000 1.0 0.12962963 -0.12962963 0.00000000 1.0 0.11111111 -0.11111111 0.00000000 1.0 0.09259259 -0.09259259 0.00000000 1.0 0.07407407 -0.07407407 0.00000000 1.0 0.05555556 -0.05555556 0.00000000 1.0 0.03703704 -0.03703704 0.00000000 1.0 0.01851852 -0.01851852 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.00000000 0.00000000 1.0 0.03448276 0.00000000 0.00000000 1.0 0.05172414 0.00000000 0.00000000 1.0 0.06896552 0.00000000 0.00000000 1.0 0.08620690 0.00000000 0.00000000 1.0 0.10344828 0.00000000 0.00000000 1.0 0.12068966 0.00000000 0.00000000 1.0 0.13793103 0.00000000 0.00000000 1.0 0.15517241 0.00000000 0.00000000 1.0 0.17241379 0.00000000 0.00000000 1.0 0.18965517 0.00000000 -0.00000000 1.0 0.20689655 0.00000000 0.00000000 1.0 0.22413793 0.00000000 0.00000000 1.0 0.24137931 0.00000000 0.00000000 1.0 0.25862069 0.00000000 0.00000000 1.0 0.27586207 0.00000000 0.00000000 1.0 0.29310345 0.00000000 0.00000000 1.0 0.31034483 0.00000000 0.00000000 1.0 0.32758621 0.00000000 -0.00000000 1.0 0.34482759 0.00000000 0.00000000 1.0 0.36206897 0.00000000 0.00000000 1.0 0.37931034 0.00000000 -0.00000000 1.0 0.39655172 0.00000000 0.00000000 1.0 0.41379310 0.00000000 0.00000000 1.0 0.43103448 0.00000000 0.00000000 1.0 0.44827586 0.00000000 0.00000000 1.0 0.46551724 0.00000000 0.00000000 1.0 0.48275862 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48437500 0.00000000 0.48437500 1.0 0.46875000 0.00000000 0.46875000 1.0 0.45312500 0.00000000 0.45312500 1.0 0.43750000 0.00000000 0.43750000 1.0 0.42187500 0.00000000 0.42187500 1.0 0.40625000 0.00000000 0.40625000 1.0 0.39062500 0.00000000 0.39062500 1.0 0.37500000 0.00000000 0.37500000 1.0 0.35937500 0.00000000 0.35937500 1.0 0.34375000 0.00000000 0.34375000 1.0 0.32812500 0.00000000 0.32812500 1.0 0.31250000 0.00000000 0.31250000 1.0 0.29687500 0.00000000 0.29687500 1.0 0.28125000 0.00000000 0.28125000 1.0 0.26562500 0.00000000 0.26562500 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23437500 -0.00000000 0.23437500 1.0 0.21875000 0.00000000 0.21875000 1.0 0.20312500 0.00000000 0.20312500 1.0 0.18750000 0.00000000 0.18750000 1.0 0.17187500 0.00000000 0.17187500 1.0 0.15625000 0.00000000 0.15625000 1.0 0.14062500 0.00000000 0.14062500 1.0 0.12500000 -0.00000000 0.12500000 1.0 0.10937500 0.00000000 0.10937500 1.0 0.09375000 -0.00000000 0.09375000 1.0 0.07812500 0.00000000 0.07812500 1.0 0.06250000 0.00000000 0.06250000 1.0 0.04687500 0.00000000 0.04687500 1.0 0.03125000 0.00000000 0.03125000 1.0 0.01562500 0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0