! Pwscf input file created with ciftopw.py ! Compound: Zn(BrN)2 &control calculation = 'bands' prefix = 'ZnxBrNx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8311483761036236 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3845918351155926 celldm(5) = -0.3398491496584352 celldm(6) = -0.2755590152259720 nat = 10 ntyp = 3 ecutwfc = 50.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-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 -0.01284371 0.01284371 0.01284371 1.0 -0.02568741 0.02568741 0.02568741 1.0 -0.03853112 0.03853112 0.03853112 1.0 -0.05137483 0.05137483 0.05137483 1.0 -0.06421854 0.06421854 0.06421854 1.0 -0.07706224 0.07706224 0.07706224 1.0 -0.08990595 0.08990595 0.08990595 1.0 -0.10274966 0.10274966 0.10274966 1.0 -0.11559337 0.11559337 0.11559337 1.0 -0.12843707 0.12843707 0.12843707 1.0 -0.14128078 0.14128078 0.14128078 1.0 -0.15412449 0.15412449 0.15412449 1.0 -0.16696820 0.16696820 0.16696820 1.0 -0.17981190 0.17981190 0.17981190 1.0 -0.19265561 0.19265561 0.19265561 1.0 -0.20549932 0.20549932 0.20549932 1.0 -0.21834302 0.21834302 0.21834302 1.0 -0.23118673 0.23118673 0.23118673 1.0 -0.24403044 0.24403044 0.24403044 1.0 -0.25687415 0.25687415 0.25687415 1.0 -0.26971785 0.26971785 0.26971785 1.0 -0.28256156 0.28256156 0.28256156 1.0 -0.29540527 0.29540527 0.29540527 1.0 -0.30824898 0.30824898 0.30824898 1.0 -0.32109268 0.32109268 0.32109268 1.0 -0.33393639 0.33393639 0.33393639 1.0 -0.34678010 0.34678010 0.34678010 1.0 -0.35962381 0.35962381 0.35962381 1.0 -0.37246751 0.37246751 0.37246751 1.0 -0.38531122 0.38531122 0.38531122 1.0 -0.39815493 0.39815493 0.39815493 1.0 -0.41099863 0.41099863 0.41099863 1.0 -0.42384234 0.42384234 0.42384234 1.0 -0.43668605 0.43668605 0.43668605 1.0 -0.44952976 0.44952976 0.44952976 1.0 -0.46237346 0.46237346 0.46237346 1.0 -0.46237346 0.46237346 0.46237346 1.0 -0.45128040 0.45128040 0.47346652 1.0 -0.44018735 0.44018735 0.48455958 1.0 -0.44018735 0.44018735 0.48455958 1.0 -0.42184621 0.42184621 0.48520293 1.0 -0.40350507 0.40350507 0.48584628 1.0 -0.38516393 0.38516393 0.48648963 1.0 -0.36682279 0.36682279 0.48713299 1.0 -0.34848165 0.34848165 0.48777634 1.0 -0.33014051 0.33014051 0.48841969 1.0 -0.31179937 0.31179937 0.48906304 1.0 -0.29345823 0.29345823 0.48970639 1.0 -0.27511709 0.27511709 0.49034974 1.0 -0.25677595 0.25677595 0.49099309 1.0 -0.23843481 0.23843481 0.49163644 1.0 -0.22009367 0.22009367 0.49227979 1.0 -0.20175253 0.20175253 0.49292314 1.0 -0.18341139 0.18341139 0.49356649 1.0 -0.16507025 0.16507025 0.49420984 1.0 -0.14672912 0.14672912 0.49485319 1.0 -0.12838798 0.12838798 0.49549654 1.0 -0.11004684 0.11004684 0.49613990 1.0 -0.09170570 0.09170570 0.49678325 1.0 -0.07336456 0.07336456 0.49742660 1.0 -0.05502342 0.05502342 0.49806995 1.0 -0.03668228 0.03668228 0.49871330 1.0 -0.01834114 0.01834114 0.49935665 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01388889 0.01388889 0.48611111 1.0 0.02777778 0.02777778 0.47222222 1.0 0.04166667 0.04166667 0.45833333 1.0 0.05555556 0.05555556 0.44444444 1.0 0.06944444 0.06944444 0.43055556 1.0 0.08333333 0.08333333 0.41666667 1.0 0.09722222 0.09722222 0.40277778 1.0 0.11111111 0.11111111 0.38888889 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13888889 0.13888889 0.36111111 1.0 0.15277778 0.15277778 0.34722222 1.0 0.16666667 0.16666667 0.33333333 1.0 0.18055556 0.18055556 0.31944444 1.0 0.19444444 0.19444444 0.30555556 1.0 0.20833333 0.20833333 0.29166667 1.0 0.22222222 0.22222222 0.27777778 1.0 0.23611111 0.23611111 0.26388889 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23684211 0.26315789 0.23684211 1.0 0.22368421 0.27631579 0.22368421 1.0 0.21052632 0.28947368 0.21052632 1.0 0.19736842 0.30263158 0.19736842 1.0 0.18421053 0.31578947 0.18421053 1.0 0.17105263 0.32894737 0.17105263 1.0 0.15789474 0.34210526 0.15789474 1.0 0.14473684 0.35526316 0.14473684 1.0 0.13157895 0.36842105 0.13157895 1.0 0.11842105 0.38157895 0.11842105 1.0 0.10526316 0.39473684 0.10526316 1.0 0.09210526 0.40789474 0.09210526 1.0 0.07894737 0.42105263 0.07894737 1.0 0.06578947 0.43421053 0.06578947 1.0 0.05263158 0.44736842 0.05263158 1.0 0.03947368 0.46052632 0.03947368 1.0 0.02631579 0.47368421 0.02631579 1.0 0.01315789 0.48684211 0.01315789 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01849494 0.50150506 -0.01849494 1.0 0.03698988 0.50301012 -0.03698988 1.0 0.05548482 0.50451518 -0.05548482 1.0 0.07397975 0.50602025 -0.07397975 1.0 0.09247469 0.50752531 -0.09247469 1.0 0.11096963 0.50903037 -0.11096963 1.0 0.12946457 0.51053543 -0.12946457 1.0 0.14795951 0.51204049 -0.14795951 1.0 0.16645445 0.51354555 -0.16645445 1.0 0.18494939 0.51505061 -0.18494939 1.0 0.20344432 0.51655568 -0.20344432 1.0 0.22193926 0.51806074 -0.22193926 1.0 0.24043420 0.51956580 -0.24043420 1.0 0.25892914 0.52107086 -0.25892914 1.0 0.27742408 0.52257592 -0.27742408 1.0 0.29591902 0.52408098 -0.29591902 1.0 0.31441396 0.52558604 -0.31441396 1.0 0.33290889 0.52709111 -0.33290889 1.0 0.35140383 0.52859617 -0.35140383 1.0 0.36989877 0.53010123 -0.36989877 1.0 0.38839371 0.53160629 -0.38839371 1.0 0.40688865 0.53311135 -0.40688865 1.0 0.42538359 0.53461641 -0.42538359 1.0 0.44387853 0.53612147 -0.44387853 1.0 0.46237346 0.53762654 -0.46237346 1.0 0.46237346 0.53762654 -0.46237346 1.0 0.47491564 0.52508436 -0.47491564 1.0 0.48745782 0.51254218 -0.48745782 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48611111 0.48611111 -0.48611111 1.0 0.47222222 0.47222222 -0.47222222 1.0 0.45833333 0.45833333 -0.45833333 1.0 0.44444444 0.44444444 -0.44444444 1.0 0.43055556 0.43055556 -0.43055556 1.0 0.41666667 0.41666667 -0.41666667 1.0 0.40277778 0.40277778 -0.40277778 1.0 0.38888889 0.38888889 -0.38888889 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.36111111 0.36111111 -0.36111111 1.0 0.34722222 0.34722222 -0.34722222 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.31944444 0.31944444 -0.31944444 1.0 0.30555556 0.30555556 -0.30555556 1.0 0.29166667 0.29166667 -0.29166667 1.0 0.27777778 0.27777778 -0.27777778 1.0 0.26388889 0.26388889 -0.26388889 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.23611111 0.23611111 -0.23611111 1.0 0.22222222 0.22222222 -0.22222222 1.0 0.20833333 0.20833333 -0.20833333 1.0 0.19444444 0.19444444 -0.19444444 1.0 0.18055556 0.18055556 -0.18055556 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.15277778 0.15277778 -0.15277778 1.0 0.13888889 0.13888889 -0.13888889 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.11111111 0.11111111 -0.11111111 1.0 0.09722222 0.09722222 -0.09722222 1.0 0.08333333 0.08333333 -0.08333333 1.0 0.06944444 0.06944444 -0.06944444 1.0 0.05555556 0.05555556 -0.05555556 1.0 0.04166667 0.04166667 -0.04166667 1.0 0.02777778 0.02777778 -0.02777778 1.0 0.01388889 0.01388889 -0.01388889 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01327261 -0.01327261 0.01327261 1.0 0.02654522 -0.02654522 0.02654522 1.0 0.03981782 -0.03981782 0.03981782 1.0 0.05309043 -0.05309043 0.05309043 1.0 0.06636304 -0.06636304 0.06636304 1.0 0.07963565 -0.07963565 0.07963565 1.0 0.09290825 -0.09290825 0.09290825 1.0 0.10618086 -0.10618086 0.10618086 1.0 0.11945347 -0.11945347 0.11945347 1.0 0.13272608 -0.13272608 0.13272608 1.0 0.14599869 -0.14599869 0.14599869 1.0 0.15927129 -0.15927129 0.15927129 1.0 0.17254390 -0.17254390 0.17254390 1.0 0.18581651 -0.18581651 0.18581651 1.0 0.19908912 -0.19908912 0.19908912 1.0 0.21236173 -0.21236173 0.21236173 1.0 0.22563433 -0.22563433 0.22563433 1.0 0.23890694 -0.23890694 0.23890694 1.0 0.25217955 -0.25217955 0.25217955 1.0 0.26545216 -0.26545216 0.26545216 1.0 0.27872476 -0.27872476 0.27872476 1.0 0.29199737 -0.29199737 0.29199737 1.0 0.30526998 -0.30526998 0.30526998 1.0 0.31854259 -0.31854259 0.31854259 1.0 0.33181520 -0.33181520 0.33181520 1.0 0.34508780 -0.34508780 0.34508780 1.0 0.35836041 -0.35836041 0.35836041 1.0 0.37163302 -0.37163302 0.37163302 1.0 0.38490563 -0.38490563 0.38490563 1.0 0.39817823 -0.39817823 0.39817823 1.0 0.41145084 -0.41145084 0.41145084 1.0 0.42472345 -0.42472345 0.42472345 1.0 0.43799606 -0.43799606 0.43799606 1.0 0.45126867 -0.45126867 0.45126867 1.0 0.46454127 -0.46454127 0.46454127 1.0 0.47781388 -0.47781388 0.47781388 1.0 0.47781388 -0.47781388 0.47781388 1.0 0.47870133 -0.45870133 0.45870133 1.0 0.47958877 -0.43958877 0.43958877 1.0 0.48047622 -0.42047622 0.42047622 1.0 0.48136366 -0.40136366 0.40136366 1.0 0.48225111 -0.38225111 0.38225111 1.0 0.48313855 -0.36313855 0.36313855 1.0 0.48402599 -0.34402599 0.34402599 1.0 0.48491344 -0.32491344 0.32491344 1.0 0.48580088 -0.30580088 0.30580088 1.0 0.48668833 -0.28668833 0.28668833 1.0 0.48757577 -0.26757577 0.26757577 1.0 0.48846322 -0.24846322 0.24846322 1.0 0.48935066 -0.22935066 0.22935066 1.0 0.49023811 -0.21023811 0.21023811 1.0 0.49112555 -0.19112555 0.19112555 1.0 0.49201300 -0.17201300 0.17201300 1.0 0.49290044 -0.15290044 0.15290044 1.0 0.49378789 -0.13378789 0.13378789 1.0 0.49467533 -0.11467533 0.11467533 1.0 0.49556278 -0.09556278 0.09556278 1.0 0.49645022 -0.07645022 0.07645022 1.0 0.49733767 -0.05733767 0.05733767 1.0 0.49822511 -0.03822511 0.03822511 1.0 0.49911256 -0.01911256 0.01911256 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.48750000 0.01250000 0.01250000 1.0 0.47500000 0.02500000 0.02500000 1.0 0.46250000 0.03750000 0.03750000 1.0 0.45000000 0.05000000 0.05000000 1.0 0.43750000 0.06250000 0.06250000 1.0 0.42500000 0.07500000 0.07500000 1.0 0.41250000 0.08750000 0.08750000 1.0 0.40000000 0.10000000 0.10000000 1.0 0.38750000 0.11250000 0.11250000 1.0 0.37500000 0.12500000 0.12500000 1.0 0.36250000 0.13750000 0.13750000 1.0 0.35000000 0.15000000 0.15000000 1.0 0.33750000 0.16250000 0.16250000 1.0 0.32500000 0.17500000 0.17500000 1.0 0.31250000 0.18750000 0.18750000 1.0 0.30000000 0.20000000 0.20000000 1.0 0.28750000 0.21250000 0.21250000 1.0 0.27500000 0.22500000 0.22500000 1.0 0.26250000 0.23750000 0.23750000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.44018735 -0.44018735 0.51544042 1.0 0.45272952 -0.45272952 0.50289824 1.0 0.46527170 -0.46527170 0.49035606 1.0 0.47781388 -0.47781388 0.47781388 1.0 0.52218612 0.47781388 -0.47781388 1.0 0.51109306 0.48890694 -0.48890694 1.0 0.50000000 0.50000000 -0.50000000 1.0