! Pwscf input file created with ciftopw.py ! Compound: Sr2TaN3 &control calculation = 'bands' prefix = 'Sr2TaN3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0673792221423781 celldm(2) = 1.0000000000000000 celldm(3) = 1.9702205524774785 celldm(4) = 0.0184749962306297 celldm(5) = 0.0184749962306297 celldm(6) = -0.5610123068219861 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 Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.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 262 0.00000000 0.00000000 0.00000000 1.0 0.00942073 0.00942073 0.00034291 1.0 0.01884147 0.01884147 0.00068583 1.0 0.02826220 0.02826220 0.00102874 1.0 0.03768294 0.03768294 0.00137165 1.0 0.04710367 0.04710367 0.00171457 1.0 0.05652441 0.05652441 0.00205748 1.0 0.06594514 0.06594514 0.00240039 1.0 0.07536588 0.07536588 0.00274330 1.0 0.08478661 0.08478661 0.00308622 1.0 0.09420734 0.09420734 0.00342913 1.0 0.10362808 0.10362808 0.00377204 1.0 0.11304881 0.11304881 0.00411496 1.0 0.12246955 0.12246955 0.00445787 1.0 0.13189028 0.13189028 0.00480078 1.0 0.14131102 0.14131102 0.00514370 1.0 0.15073175 0.15073175 0.00548661 1.0 0.16015248 0.16015248 0.00582952 1.0 0.16957322 0.16957322 0.00617243 1.0 0.17899395 0.17899395 0.00651535 1.0 0.18841469 0.18841469 0.00685826 1.0 0.19783542 0.19783542 0.00720117 1.0 0.20725616 0.20725616 0.00754409 1.0 0.21667689 0.21667689 0.00788700 1.0 0.22609763 0.22609763 0.00822991 1.0 0.23551836 0.23551836 0.00857283 1.0 0.24493909 0.24493909 0.00891574 1.0 0.25435983 0.25435983 0.00925865 1.0 0.26378056 0.26378056 0.00960156 1.0 0.27320130 0.27320130 0.00994448 1.0 0.28262203 0.28262203 0.01028739 1.0 0.29204277 0.29204277 0.01063030 1.0 0.30146350 0.30146350 0.01097322 1.0 0.31088424 0.31088424 0.01131613 1.0 0.32030497 0.32030497 0.01165904 1.0 0.32030497 0.32030497 0.01165904 1.0 0.32066384 0.32066384 0.04993032 1.0 0.32102272 0.32102272 0.08820160 1.0 0.32138159 0.32138159 0.12647288 1.0 0.32174047 0.32174047 0.16474416 1.0 0.32209934 0.32209934 0.20301544 1.0 0.32245822 0.32245822 0.24128672 1.0 0.32281709 0.32281709 0.27955800 1.0 0.32317597 0.32317597 0.31782928 1.0 0.32353484 0.32353484 0.35610056 1.0 0.32389371 0.32389371 0.39437184 1.0 0.32425259 0.32425259 0.43264312 1.0 0.32461146 0.32461146 0.47091440 1.0 0.32461146 0.32461146 0.47091440 1.0 0.32174047 0.32174047 0.49807749 1.0 0.31886947 0.31886947 0.52524059 1.0 0.31599848 0.31599848 0.55240369 1.0 0.31599848 0.31599848 0.55240369 1.0 0.30670440 0.30670440 0.55086240 1.0 0.29741033 0.29741033 0.54932112 1.0 0.28811626 0.28811626 0.54777983 1.0 0.27882219 0.27882219 0.54623855 1.0 0.26952811 0.26952811 0.54469726 1.0 0.26023404 0.26023404 0.54315598 1.0 0.25093997 0.25093997 0.54161469 1.0 0.24164589 0.24164589 0.54007341 1.0 0.23235182 0.23235182 0.53853212 1.0 0.22305775 0.22305775 0.53699084 1.0 0.21376368 0.21376368 0.53544955 1.0 0.20446960 0.20446960 0.53390827 1.0 0.19517553 0.19517553 0.53236698 1.0 0.18588146 0.18588146 0.53082570 1.0 0.17658738 0.17658738 0.52928441 1.0 0.16729331 0.16729331 0.52774313 1.0 0.15799924 0.15799924 0.52620184 1.0 0.14870517 0.14870517 0.52466056 1.0 0.13941109 0.13941109 0.52311927 1.0 0.13011702 0.13011702 0.52157799 1.0 0.12082295 0.12082295 0.52003670 1.0 0.11152887 0.11152887 0.51849542 1.0 0.10223480 0.10223480 0.51695413 1.0 0.09294073 0.09294073 0.51541285 1.0 0.08364666 0.08364666 0.51387156 1.0 0.07435258 0.07435258 0.51233028 1.0 0.06505851 0.06505851 0.51078899 1.0 0.05576444 0.05576444 0.50924771 1.0 0.04647036 0.04647036 0.50770642 1.0 0.03717629 0.03717629 0.50616514 1.0 0.02788222 0.02788222 0.50462385 1.0 0.01858815 0.01858815 0.50308257 1.0 0.00929407 0.00929407 0.50154128 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01785714 -0.01785714 0.50000000 1.0 0.03571429 -0.03571429 0.50000000 1.0 0.05357143 -0.05357143 0.50000000 1.0 0.07142857 -0.07142857 0.50000000 1.0 0.08928571 -0.08928571 0.50000000 1.0 0.10714286 -0.10714286 0.50000000 1.0 0.12500000 -0.12500000 0.50000000 1.0 0.14285714 -0.14285714 0.50000000 1.0 0.16071429 -0.16071429 0.50000000 1.0 0.17857143 -0.17857143 0.50000000 1.0 0.19642857 -0.19642857 0.50000000 1.0 0.21428571 -0.21428571 0.50000000 1.0 0.23214286 -0.23214286 0.50000000 1.0 0.25000000 -0.25000000 0.50000000 1.0 0.26785714 -0.26785714 0.50000000 1.0 0.28571429 -0.28571429 0.50000000 1.0 0.30357143 -0.30357143 0.50000000 1.0 0.32142857 -0.32142857 0.50000000 1.0 0.33928571 -0.33928571 0.50000000 1.0 0.35714286 -0.35714286 0.50000000 1.0 0.37500000 -0.37500000 0.50000000 1.0 0.39285714 -0.39285714 0.50000000 1.0 0.41071429 -0.41071429 0.50000000 1.0 0.42857143 -0.42857143 0.50000000 1.0 0.44642857 -0.44642857 0.50000000 1.0 0.46428571 -0.46428571 0.50000000 1.0 0.48214286 -0.48214286 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50923098 -0.49076902 0.50153082 1.0 0.51846195 -0.48153805 0.50306164 1.0 0.52769293 -0.47230707 0.50459246 1.0 0.53692390 -0.46307610 0.50612328 1.0 0.54615488 -0.45384512 0.50765411 1.0 0.55538585 -0.44461415 0.50918493 1.0 0.56461683 -0.43538317 0.51071575 1.0 0.57384781 -0.42615219 0.51224657 1.0 0.58307878 -0.41692122 0.51377739 1.0 0.59230976 -0.40769024 0.51530821 1.0 0.60154073 -0.39845927 0.51683903 1.0 0.61077171 -0.38922829 0.51836985 1.0 0.62000268 -0.37999732 0.51990068 1.0 0.62923366 -0.37076634 0.52143150 1.0 0.63846463 -0.36153537 0.52296232 1.0 0.64769561 -0.35230439 0.52449314 1.0 0.65692659 -0.34307341 0.52602396 1.0 0.66615756 -0.33384244 0.52755478 1.0 0.67538854 -0.32461146 0.52908560 1.0 0.68400152 -0.31599848 0.44759631 1.0 0.68364265 -0.31635735 0.40932503 1.0 0.68328377 -0.31671623 0.37105375 1.0 0.68292490 -0.31707510 0.33278247 1.0 0.68256603 -0.31743397 0.29451119 1.0 0.68220715 -0.31779285 0.25623991 1.0 0.68184828 -0.31815172 0.21796864 1.0 0.68148940 -0.31851060 0.17969736 1.0 0.68113053 -0.31886947 0.14142608 1.0 0.68077165 -0.31922835 0.10315480 1.0 0.68041278 -0.31958722 0.06488352 1.0 0.68005390 -0.31994610 0.02661224 1.0 0.67969503 -0.32030497 -0.01165904 1.0 0.67969503 -0.32030497 -0.01165904 1.0 0.67023740 -0.32976260 -0.01104541 1.0 0.66077976 -0.33922024 -0.01043177 1.0 0.65132213 -0.34867787 -0.00981814 1.0 0.64186450 -0.35813550 -0.00920451 1.0 0.63240686 -0.36759314 -0.00859087 1.0 0.62294923 -0.37705077 -0.00797724 1.0 0.61349160 -0.38650840 -0.00736361 1.0 0.60403396 -0.39596604 -0.00674997 1.0 0.59457633 -0.40542367 -0.00613634 1.0 0.58511870 -0.41488130 -0.00552270 1.0 0.57566107 -0.42433893 -0.00490907 1.0 0.56620343 -0.43379657 -0.00429544 1.0 0.55674580 -0.44325420 -0.00368180 1.0 0.54728817 -0.45271183 -0.00306817 1.0 0.53783053 -0.46216947 -0.00245454 1.0 0.52837290 -0.47162710 -0.00184090 1.0 0.51891527 -0.48108473 -0.00122727 1.0 0.50945763 -0.49054237 -0.00061363 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48214286 -0.48214286 0.00000000 1.0 0.46428571 -0.46428571 0.00000000 1.0 0.44642857 -0.44642857 0.00000000 1.0 0.42857143 -0.42857143 0.00000000 1.0 0.41071429 -0.41071429 0.00000000 1.0 0.39285714 -0.39285714 0.00000000 1.0 0.37500000 -0.37500000 0.00000000 1.0 0.35714286 -0.35714286 0.00000000 1.0 0.33928571 -0.33928571 0.00000000 1.0 0.32142857 -0.32142857 0.00000000 1.0 0.30357143 -0.30357143 0.00000000 1.0 0.28571429 -0.28571429 0.00000000 1.0 0.26785714 -0.26785714 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.23214286 -0.23214286 0.00000000 1.0 0.21428571 -0.21428571 0.00000000 1.0 0.19642857 -0.19642857 0.00000000 1.0 0.17857143 -0.17857143 0.00000000 1.0 0.16071429 -0.16071429 0.00000000 1.0 0.14285714 -0.14285714 0.00000000 1.0 0.12500000 -0.12500000 0.00000000 1.0 0.10714286 -0.10714286 0.00000000 1.0 0.08928571 -0.08928571 0.00000000 1.0 0.07142857 -0.07142857 0.00000000 1.0 0.05357143 -0.05357143 0.00000000 1.0 0.03571429 -0.03571429 0.00000000 1.0 0.01785714 -0.01785714 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01666667 -0.00000000 -0.00000000 1.0 0.03333333 -0.00000000 -0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06666667 -0.00000000 -0.00000000 1.0 0.08333333 0.00000000 -0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11666667 0.00000000 0.00000000 1.0 0.13333333 -0.00000000 -0.00000000 1.0 0.15000000 0.00000000 0.00000000 1.0 0.16666667 0.00000000 -0.00000000 1.0 0.18333333 0.00000000 -0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21666667 -0.00000000 0.00000000 1.0 0.23333333 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26666667 -0.00000000 -0.00000000 1.0 0.28333333 0.00000000 -0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31666667 0.00000000 -0.00000000 1.0 0.33333333 0.00000000 -0.00000000 1.0 0.35000000 -0.00000000 0.00000000 1.0 0.36666667 0.00000000 -0.00000000 1.0 0.38333333 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.43333333 -0.00000000 0.00000000 1.0 0.45000000 0.00000000 -0.00000000 1.0 0.46666667 0.00000000 0.00000000 1.0 0.48333333 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