! Pwscf input file created with pymatgen.py ! Compound: Na5LiN2 &control calculation = 'bands' prefix = 'Na5LiN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4847169644429936 celldm(2) = 1.0000000000000000 celldm(3) = 1.4216291525499174 celldm(4) = 0.0154361768187870 celldm(5) = 0.0154361768187870 celldm(6) = 0.1237045465337297 nat = 8 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 411.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-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 317 0.00000000 0.00000000 0.00000000 1.0 0.01063830 0.01063830 0.00000000 1.0 0.02127660 0.02127660 0.00000000 1.0 0.03191489 0.03191489 -0.00000000 1.0 0.04255319 0.04255319 0.00000000 1.0 0.05319149 0.05319149 0.00000000 1.0 0.06382979 0.06382979 -0.00000000 1.0 0.07446809 0.07446809 0.00000000 1.0 0.08510638 0.08510638 0.00000000 1.0 0.09574468 0.09574468 -0.00000000 1.0 0.10638298 0.10638298 0.00000000 1.0 0.11702128 0.11702128 0.00000000 1.0 0.12765957 0.12765957 -0.00000000 1.0 0.13829787 0.13829787 0.00000000 1.0 0.14893617 0.14893617 0.00000000 1.0 0.15957447 0.15957447 0.00000000 1.0 0.17021277 0.17021277 0.00000000 1.0 0.18085106 0.18085106 0.00000000 1.0 0.19148936 0.19148936 -0.00000000 1.0 0.20212766 0.20212766 0.00000000 1.0 0.21276596 0.21276596 0.00000000 1.0 0.22340426 0.22340426 0.00000000 1.0 0.23404255 0.23404255 0.00000000 1.0 0.24468085 0.24468085 0.00000000 1.0 0.25531915 0.25531915 -0.00000000 1.0 0.26595745 0.26595745 0.00000000 1.0 0.27659574 0.27659574 0.00000000 1.0 0.28723404 0.28723404 0.00000000 1.0 0.29787234 0.29787234 0.00000000 1.0 0.30851064 0.30851064 0.00000000 1.0 0.31914894 0.31914894 0.00000000 1.0 0.32978723 0.32978723 0.00000000 1.0 0.34042553 0.34042553 0.00000000 1.0 0.35106383 0.35106383 0.00000000 1.0 0.36170213 0.36170213 0.00000000 1.0 0.37234043 0.37234043 0.00000000 1.0 0.38297872 0.38297872 -0.00000000 1.0 0.39361702 0.39361702 0.00000000 1.0 0.40425532 0.40425532 0.00000000 1.0 0.41489362 0.41489362 0.00000000 1.0 0.42553191 0.42553191 0.00000000 1.0 0.43617021 0.43617021 0.00000000 1.0 0.44680851 0.44680851 0.00000000 1.0 0.45744681 0.45744681 0.00000000 1.0 0.46808511 0.46808511 0.00000000 1.0 0.47872340 0.47872340 0.00000000 1.0 0.48936170 0.48936170 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50021747 0.50021747 0.02002813 1.0 0.50043493 0.50043493 0.04005626 1.0 0.50065240 0.50065240 0.06008439 1.0 0.50086987 0.50086987 0.08011252 1.0 0.50108734 0.50108734 0.10014065 1.0 0.50130480 0.50130480 0.12016878 1.0 0.50152227 0.50152227 0.14019691 1.0 0.50173974 0.50173974 0.16022504 1.0 0.50195721 0.50195721 0.18025317 1.0 0.50217467 0.50217467 0.20028130 1.0 0.50239214 0.50239214 0.22030943 1.0 0.50260961 0.50260961 0.24033756 1.0 0.50282707 0.50282707 0.26036569 1.0 0.50304454 0.50304454 0.28039382 1.0 0.50326201 0.50326201 0.30042195 1.0 0.50347948 0.50347948 0.32045008 1.0 0.50369694 0.50369694 0.34047821 1.0 0.50391441 0.50391441 0.36050634 1.0 0.50413188 0.50413188 0.38053447 1.0 0.50434934 0.50434934 0.40056260 1.0 0.50456681 0.50456681 0.42059073 1.0 0.50478428 0.50478428 0.44061886 1.0 0.50500175 0.50500175 0.46064699 1.0 0.50521921 0.50521921 0.48067512 1.0 0.50521921 0.50521921 0.48067512 1.0 0.50260961 0.50260961 0.49033756 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50845657 0.49154343 0.50000000 1.0 0.51691314 0.48308686 0.50000000 1.0 0.52536971 0.47463029 0.50000000 1.0 0.53382627 0.46617373 0.50000000 1.0 0.54228284 0.45771716 0.50000000 1.0 0.55073941 0.44926059 0.50000000 1.0 0.55919598 0.44080402 0.50000000 1.0 0.44080402 -0.44080402 0.50000000 1.0 0.43142521 -0.43142521 0.50000000 1.0 0.42204640 -0.42204640 0.50000000 1.0 0.41266759 -0.41266759 0.50000000 1.0 0.40328878 -0.40328878 0.50000000 1.0 0.39390997 -0.39390997 0.50000000 1.0 0.38453117 -0.38453117 0.50000000 1.0 0.37515236 -0.37515236 0.50000000 1.0 0.36577355 -0.36577355 0.50000000 1.0 0.35639474 -0.35639474 0.50000000 1.0 0.34701593 -0.34701593 0.50000000 1.0 0.33763712 -0.33763712 0.50000000 1.0 0.32825831 -0.32825831 0.50000000 1.0 0.31887950 -0.31887950 0.50000000 1.0 0.30950069 -0.30950069 0.50000000 1.0 0.30012189 -0.30012189 0.50000000 1.0 0.29074308 -0.29074308 0.50000000 1.0 0.28136427 -0.28136427 0.50000000 1.0 0.27198546 -0.27198546 0.50000000 1.0 0.26260665 -0.26260665 0.50000000 1.0 0.25322784 -0.25322784 0.50000000 1.0 0.24384903 -0.24384903 0.50000000 1.0 0.23447022 -0.23447022 0.50000000 1.0 0.22509141 -0.22509141 0.50000000 1.0 0.21571261 -0.21571261 0.50000000 1.0 0.20633380 -0.20633380 0.50000000 1.0 0.19695499 -0.19695499 0.50000000 1.0 0.18757618 -0.18757618 0.50000000 1.0 0.17819737 -0.17819737 0.50000000 1.0 0.16881856 -0.16881856 0.50000000 1.0 0.15943975 -0.15943975 0.50000000 1.0 0.15006094 -0.15006094 0.50000000 1.0 0.14068213 -0.14068213 0.50000000 1.0 0.13130332 -0.13130332 0.50000000 1.0 0.12192452 -0.12192452 0.50000000 1.0 0.11254571 -0.11254571 0.50000000 1.0 0.10316690 -0.10316690 0.50000000 1.0 0.09378809 -0.09378809 0.50000000 1.0 0.08440928 -0.08440928 0.50000000 1.0 0.07503047 -0.07503047 0.50000000 1.0 0.06565166 -0.06565166 0.50000000 1.0 0.05627285 -0.05627285 0.50000000 1.0 0.04689404 -0.04689404 0.50000000 1.0 0.03751524 -0.03751524 0.50000000 1.0 0.02813643 -0.02813643 0.50000000 1.0 0.01875762 -0.01875762 0.50000000 1.0 0.00937881 -0.00937881 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01052725 0.01052725 0.50041117 1.0 0.02105450 0.02105450 0.50082234 1.0 0.03158175 0.03158175 0.50123350 1.0 0.04210900 0.04210900 0.50164467 1.0 0.05263625 0.05263625 0.50205584 1.0 0.06316350 0.06316350 0.50246701 1.0 0.07369076 0.07369076 0.50287817 1.0 0.08421801 0.08421801 0.50328934 1.0 0.09474526 0.09474526 0.50370051 1.0 0.10527251 0.10527251 0.50411168 1.0 0.11579976 0.11579976 0.50452284 1.0 0.12632701 0.12632701 0.50493401 1.0 0.13685426 0.13685426 0.50534518 1.0 0.14738151 0.14738151 0.50575635 1.0 0.15790876 0.15790876 0.50616751 1.0 0.16843601 0.16843601 0.50657868 1.0 0.17896326 0.17896326 0.50698985 1.0 0.18949051 0.18949051 0.50740102 1.0 0.20001776 0.20001776 0.50781218 1.0 0.21054502 0.21054502 0.50822335 1.0 0.22107227 0.22107227 0.50863452 1.0 0.23159952 0.23159952 0.50904569 1.0 0.24212677 0.24212677 0.50945685 1.0 0.25265402 0.25265402 0.50986802 1.0 0.26318127 0.26318127 0.51027919 1.0 0.27370852 0.27370852 0.51069036 1.0 0.28423577 0.28423577 0.51110153 1.0 0.29476302 0.29476302 0.51151269 1.0 0.30529027 0.30529027 0.51192386 1.0 0.31581752 0.31581752 0.51233503 1.0 0.32634477 0.32634477 0.51274620 1.0 0.33687202 0.33687202 0.51315736 1.0 0.34739928 0.34739928 0.51356853 1.0 0.35792653 0.35792653 0.51397970 1.0 0.36845378 0.36845378 0.51439087 1.0 0.37898103 0.37898103 0.51480203 1.0 0.38950828 0.38950828 0.51521320 1.0 0.40003553 0.40003553 0.51562437 1.0 0.41056278 0.41056278 0.51603554 1.0 0.42109003 0.42109003 0.51644670 1.0 0.43161728 0.43161728 0.51685787 1.0 0.44214453 0.44214453 0.51726904 1.0 0.45267178 0.45267178 0.51768021 1.0 0.46319903 0.46319903 0.51809137 1.0 0.47372628 0.47372628 0.51850254 1.0 0.48425354 0.48425354 0.51891371 1.0 0.49478079 0.49478079 0.51932488 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50916008 0.49083992 0.00000000 1.0 0.51832016 0.48167984 0.00000000 1.0 0.52748023 0.47251977 0.00000000 1.0 0.53664031 0.46335969 0.00000000 1.0 0.54580039 0.45419961 0.00000000 1.0 0.55496047 0.44503953 0.00000000 1.0 0.44503953 -0.44503953 -0.00000000 1.0 0.43576788 -0.43576788 -0.00000000 1.0 0.42649622 -0.42649622 -0.00000000 1.0 0.41722456 -0.41722456 -0.00000000 1.0 0.40795290 -0.40795290 -0.00000000 1.0 0.39868125 -0.39868125 -0.00000000 1.0 0.38940959 -0.38940959 -0.00000000 1.0 0.38013793 -0.38013793 -0.00000000 1.0 0.37086628 -0.37086628 -0.00000000 1.0 0.36159462 -0.36159462 -0.00000000 1.0 0.35232296 -0.35232296 -0.00000000 1.0 0.34305131 -0.34305131 -0.00000000 1.0 0.33377965 -0.33377965 -0.00000000 1.0 0.32450799 -0.32450799 -0.00000000 1.0 0.31523634 -0.31523634 -0.00000000 1.0 0.30596468 -0.30596468 -0.00000000 1.0 0.29669302 -0.29669302 -0.00000000 1.0 0.28742136 -0.28742136 -0.00000000 1.0 0.27814971 -0.27814971 -0.00000000 1.0 0.26887805 -0.26887805 -0.00000000 1.0 0.25960639 -0.25960639 -0.00000000 1.0 0.25033474 -0.25033474 -0.00000000 1.0 0.24106308 -0.24106308 -0.00000000 1.0 0.23179142 -0.23179142 -0.00000000 1.0 0.22251977 -0.22251977 -0.00000000 1.0 0.21324811 -0.21324811 -0.00000000 1.0 0.20397645 -0.20397645 -0.00000000 1.0 0.19470480 -0.19470480 -0.00000000 1.0 0.18543314 -0.18543314 -0.00000000 1.0 0.17616148 -0.17616148 -0.00000000 1.0 0.16688982 -0.16688982 -0.00000000 1.0 0.15761817 -0.15761817 -0.00000000 1.0 0.14834651 -0.14834651 -0.00000000 1.0 0.13907485 -0.13907485 -0.00000000 1.0 0.12980320 -0.12980320 -0.00000000 1.0 0.12053154 -0.12053154 -0.00000000 1.0 0.11125988 -0.11125988 -0.00000000 1.0 0.10198823 -0.10198823 -0.00000000 1.0 0.09271657 -0.09271657 -0.00000000 1.0 0.08344491 -0.08344491 -0.00000000 1.0 0.07417326 -0.07417326 -0.00000000 1.0 0.06490160 -0.06490160 -0.00000000 1.0 0.05562994 -0.05562994 -0.00000000 1.0 0.04635828 -0.04635828 -0.00000000 1.0 0.03708663 -0.03708663 -0.00000000 1.0 0.02781497 -0.02781497 -0.00000000 1.0 0.01854331 -0.01854331 -0.00000000 1.0 0.00927166 -0.00927166 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01388889 0.00000000 -0.00000000 1.0 0.02777778 0.00000000 -0.00000000 1.0 0.04166667 0.00000000 0.00000000 1.0 0.05555556 0.00000000 -0.00000000 1.0 0.06944444 0.00000000 0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.09722222 -0.00000000 0.00000000 1.0 0.11111111 0.00000000 -0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13888889 0.00000000 0.00000000 1.0 0.15277778 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18055556 0.00000000 0.00000000 1.0 0.19444444 -0.00000000 0.00000000 1.0 0.20833333 0.00000000 0.00000000 1.0 0.22222222 0.00000000 -0.00000000 1.0 0.23611111 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26388889 0.00000000 0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.29166667 0.00000000 0.00000000 1.0 0.30555556 0.00000000 0.00000000 1.0 0.31944444 0.00000000 -0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34722222 0.00000000 0.00000000 1.0 0.36111111 0.00000000 0.00000000 1.0 0.37500000 -0.00000000 -0.00000000 1.0 0.38888889 -0.00000000 0.00000000 1.0 0.40277778 -0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.43055556 0.00000000 0.00000000 1.0 0.44444444 0.00000000 -0.00000000 1.0 0.45833333 0.00000000 0.00000000 1.0 0.47222222 0.00000000 0.00000000 1.0 0.48611111 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48837209 0.00000000 0.48837209 1.0 0.47674419 -0.00000000 0.47674419 1.0 0.46511628 0.00000000 0.46511628 1.0 0.45348837 0.00000000 0.45348837 1.0 0.44186047 0.00000000 0.44186047 1.0 0.43023256 0.00000000 0.43023256 1.0 0.41860465 0.00000000 0.41860465 1.0 0.40697674 0.00000000 0.40697674 1.0 0.39534884 0.00000000 0.39534884 1.0 0.38372093 -0.00000000 0.38372093 1.0 0.37209302 0.00000000 0.37209302 1.0 0.36046512 0.00000000 0.36046512 1.0 0.34883721 0.00000000 0.34883721 1.0 0.33720930 0.00000000 0.33720930 1.0 0.32558140 0.00000000 0.32558140 1.0 0.31395349 0.00000000 0.31395349 1.0 0.30232558 0.00000000 0.30232558 1.0 0.29069767 0.00000000 0.29069767 1.0 0.27906977 -0.00000000 0.27906977 1.0 0.26744186 0.00000000 0.26744186 1.0 0.25581395 0.00000000 0.25581395 1.0 0.24418605 0.00000000 0.24418605 1.0 0.23255814 0.00000000 0.23255814 1.0 0.22093023 0.00000000 0.22093023 1.0 0.20930233 0.00000000 0.20930233 1.0 0.19767442 -0.00000000 0.19767442 1.0 0.18604651 0.00000000 0.18604651 1.0 0.17441860 0.00000000 0.17441860 1.0 0.16279070 -0.00000000 0.16279070 1.0 0.15116279 0.00000000 0.15116279 1.0 0.13953488 0.00000000 0.13953488 1.0 0.12790698 0.00000000 0.12790698 1.0 0.11627907 -0.00000000 0.11627907 1.0 0.10465116 -0.00000000 0.10465116 1.0 0.09302326 0.00000000 0.09302326 1.0 0.08139535 0.00000000 0.08139535 1.0 0.06976744 -0.00000000 0.06976744 1.0 0.05813953 0.00000000 0.05813953 1.0 0.04651163 0.00000000 0.04651163 1.0 0.03488372 -0.00000000 0.03488372 1.0 0.02325581 0.00000000 0.02325581 1.0 0.01162791 -0.00000000 0.01162791 1.0 0.00000000 0.00000000 0.00000000 1.0