! Pwscf input file created with ciftopw.py 
! Compound: Ba3NiO4
&control
         calculation     = 'bands'
         prefix          = 'Ba3NiO4'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           13.4926435614599995
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.0000000000000000
         celldm(4)       =            0.3939419095909515
         celldm(5)       =            0.3939419095909515
         celldm(6)       =            0.3939419095909515
         nat             =       16
         ntyp            =        3
         ecutwfc         =       47.00000000
         ecutrho         =      324.00000000
         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 
 O  15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Ni  58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
195
      0.00000000       0.00000000       0.00000000 1.0 
      0.02000000       0.00000000       0.00000000 1.0 
      0.04000000       0.00000000       0.00000000 1.0 
      0.06000000      -0.00000000       0.00000000 1.0 
      0.08000000       0.00000000       0.00000000 1.0 
      0.10000000       0.00000000       0.00000000 1.0 
      0.12000000      -0.00000000       0.00000000 1.0 
      0.14000000       0.00000000       0.00000000 1.0 
      0.16000000       0.00000000       0.00000000 1.0 
      0.18000000       0.00000000       0.00000000 1.0 
      0.20000000       0.00000000       0.00000000 1.0 
      0.22000000       0.00000000       0.00000000 1.0 
      0.24000000      -0.00000000       0.00000000 1.0 
      0.26000000       0.00000000       0.00000000 1.0 
      0.28000000       0.00000000       0.00000000 1.0 
      0.30000000       0.00000000       0.00000000 1.0 
      0.32000000       0.00000000       0.00000000 1.0 
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      0.36000000       0.00000000       0.00000000 1.0 
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      0.42000000       0.00000000       0.00000000 1.0 
      0.44000000       0.00000000       0.00000000 1.0 
      0.46000000      -0.00000000       0.00000000 1.0 
      0.48000000      -0.00000000       0.00000000 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.50000000       0.01215914      -0.01215914 1.0 
      0.50000000       0.02431828      -0.02431828 1.0 
      0.50000000       0.03647742      -0.03647742 1.0 
      0.50000000       0.04863656      -0.04863656 1.0 
      0.50000000       0.06079570      -0.06079570 1.0 
      0.50000000       0.07295484      -0.07295484 1.0 
      0.50000000       0.08511398      -0.08511398 1.0 
      0.50000000       0.09727312      -0.09727312 1.0 
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      0.50000000       0.14590969      -0.14590969 1.0 
      0.50000000       0.15806883      -0.15806883 1.0 
      0.50000000       0.17022797      -0.17022797 1.0 
      0.50000000       0.18238711      -0.18238711 1.0 
      0.50000000       0.19454625      -0.19454625 1.0 
      0.50000000       0.20670539      -0.20670539 1.0 
      0.50000000       0.21886453      -0.21886453 1.0 
      0.50000000       0.23102367      -0.23102367 1.0 
      0.50000000       0.24318281      -0.24318281 1.0 
      0.50000000       0.25534195      -0.25534195 1.0 
      0.50000000       0.26750109      -0.26750109 1.0 
      0.50000000       0.27966023      -0.27966023 1.0 
      0.72033977       0.50000000       0.27966023 1.0 
      0.70809867       0.50000000       0.29190133 1.0 
      0.69585757       0.50000000       0.30414243 1.0 
      0.68361648       0.50000000       0.31638352 1.0 
      0.67137538       0.50000000       0.32862462 1.0 
      0.65913428       0.50000000       0.34086572 1.0 
      0.64689318       0.50000000       0.35310682 1.0 
      0.63465208       0.50000000       0.36534792 1.0 
      0.62241098       0.50000000       0.37758902 1.0 
      0.61016989       0.50000000       0.38983011 1.0 
      0.59792879       0.50000000       0.40207121 1.0 
      0.58568769       0.50000000       0.41431231 1.0 
      0.57344659       0.50000000       0.42655341 1.0 
      0.56120549       0.50000000       0.43879451 1.0 
      0.54896439       0.50000000       0.45103561 1.0 
      0.53672330       0.50000000       0.46327670 1.0 
      0.52448220       0.50000000       0.47551780 1.0 
      0.51224110       0.50000000       0.48775890 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.48275862       0.48275862       0.48275862 1.0 
      0.46551724       0.46551724       0.46551724 1.0 
      0.44827586       0.44827586       0.44827586 1.0 
      0.43103448       0.43103448       0.43103448 1.0 
      0.41379310       0.41379310       0.41379310 1.0 
      0.39655172       0.39655172       0.39655172 1.0 
      0.37931034       0.37931034       0.37931034 1.0 
      0.36206897       0.36206897       0.36206897 1.0 
      0.34482759       0.34482759       0.34482759 1.0 
      0.32758621       0.32758621       0.32758621 1.0 
      0.31034483       0.31034483       0.31034483 1.0 
      0.29310345       0.29310345       0.29310345 1.0 
      0.27586207       0.27586207       0.27586207 1.0 
      0.25862069       0.25862069       0.25862069 1.0 
      0.24137931       0.24137931       0.24137931 1.0 
      0.22413793       0.22413793       0.22413793 1.0 
      0.20689655       0.20689655       0.20689655 1.0 
      0.18965517       0.18965517       0.18965517 1.0 
      0.17241379       0.17241379       0.17241379 1.0 
      0.15517241       0.15517241       0.15517241 1.0 
      0.13793103       0.13793103       0.13793103 1.0 
      0.12068966       0.12068966       0.12068966 1.0 
      0.10344828       0.10344828       0.10344828 1.0 
      0.08620690       0.08620690       0.08620690 1.0 
      0.06896552       0.06896552       0.06896552 1.0 
      0.05172414       0.05172414       0.05172414 1.0 
      0.03448276       0.03448276       0.03448276 1.0 
      0.01724138       0.01724138       0.01724138 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.01218219       0.00000000      -0.01218219 1.0 
      0.02436438       0.00000000      -0.02436438 1.0 
      0.03654657       0.00000000      -0.03654657 1.0 
      0.04872876       0.00000000      -0.04872876 1.0 
      0.06091096       0.00000000      -0.06091096 1.0 
      0.07309315       0.00000000      -0.07309315 1.0 
      0.08527534       0.00000000      -0.08527534 1.0 
      0.09745753       0.00000000      -0.09745753 1.0 
      0.10963972       0.00000000      -0.10963972 1.0 
      0.12182191       0.00000000      -0.12182191 1.0 
      0.13400410       0.00000000      -0.13400410 1.0 
      0.14618629       0.00000000      -0.14618629 1.0 
      0.15836848       0.00000000      -0.15836848 1.0 
      0.17055068       0.00000000      -0.17055068 1.0 
      0.18273287       0.00000000      -0.18273287 1.0 
      0.19491506       0.00000000      -0.19491506 1.0 
      0.20709725       0.00000000      -0.20709725 1.0 
      0.21927944       0.00000000      -0.21927944 1.0 
      0.23146163       0.00000000      -0.23146163 1.0 
      0.24364382       0.00000000      -0.24364382 1.0 
      0.25582601       0.00000000      -0.25582601 1.0 
      0.26800820       0.00000000      -0.26800820 1.0 
      0.28019040       0.00000000      -0.28019040 1.0 
      0.29237259       0.00000000      -0.29237259 1.0 
      0.30455478       0.00000000      -0.30455478 1.0 
      0.31673697       0.00000000      -0.31673697 1.0 
      0.32891916       0.00000000      -0.32891916 1.0 
      0.34110135       0.00000000      -0.34110135 1.0 
      0.35328354       0.00000000      -0.35328354 1.0 
      0.36546573       0.00000000      -0.36546573 1.0 
      0.37764792       0.00000000      -0.37764792 1.0 
      0.38983011       0.00000000      -0.38983011 1.0 
      0.61016989       0.38983011       0.00000000 1.0 
      0.59792879       0.40207121       0.00000000 1.0 
      0.58568769       0.41431231       0.00000000 1.0 
      0.57344659       0.42655341       0.00000000 1.0 
      0.56120549       0.43879451       0.00000000 1.0 
      0.54896439       0.45103561       0.00000000 1.0 
      0.53672330       0.46327670       0.00000000 1.0 
      0.52448220       0.47551780       0.00000000 1.0 
      0.51224110       0.48775890       0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.50847461       0.50847461       0.02151233 1.0 
      0.51694921       0.51694921       0.04302465 1.0 
      0.52542382       0.52542382       0.06453698 1.0 
      0.53389843       0.53389843       0.08604930 1.0 
      0.54237303       0.54237303       0.10756163 1.0 
      0.55084764       0.55084764       0.12907395 1.0 
      0.55932225       0.55932225       0.15058628 1.0 
      0.56779685       0.56779685       0.17209860 1.0 
      0.57627146       0.57627146       0.19361093 1.0 
      0.58474607       0.58474607       0.21512325 1.0 
      0.59322067       0.59322067       0.23663558 1.0 
      0.60169528       0.60169528       0.25814790 1.0 
      0.61016989       0.61016989       0.27966023 1.0 
      0.61016989       0.61016989       0.27966023 1.0 
      0.60328427       0.60328427       0.29343147 1.0 
      0.59639865       0.59639865       0.30720270 1.0 
      0.58951303       0.58951303       0.32097394 1.0 
      0.58262741       0.58262741       0.33474517 1.0 
      0.57574180       0.57574180       0.34851641 1.0 
      0.56885618       0.56885618       0.36228764 1.0 
      0.56197056       0.56197056       0.37605888 1.0 
      0.55508494       0.55508494       0.38983011 1.0 
      0.54819932       0.54819932       0.40360135 1.0 
      0.54131371       0.54131371       0.41737259 1.0 
      0.53442809       0.53442809       0.43114382 1.0 
      0.52754247       0.52754247       0.44491506 1.0 
      0.52065685       0.52065685       0.45868629 1.0 
      0.51377124       0.51377124       0.47245753 1.0 
      0.50688562       0.50688562       0.48622876 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.51049237       0.01856334       0.01856334 1.0 
      0.52098474       0.03712668       0.03712668 1.0 
      0.53147711       0.05569002       0.05569002 1.0 
      0.54196948       0.07425336       0.07425336 1.0 
      0.55246185       0.09281669       0.09281669 1.0 
      0.56295422       0.11138003       0.11138003 1.0 
      0.57344659       0.12994337       0.12994337 1.0 
      0.58393896       0.14850671       0.14850671 1.0 
      0.59443133       0.16707005       0.16707005 1.0 
      0.60492370       0.18563339       0.18563339 1.0 
      0.61541607       0.20419673       0.20419673 1.0 
      0.62590844       0.22276007       0.22276007 1.0 
      0.63640081       0.24132340       0.24132340 1.0 
      0.64689318       0.25988674       0.25988674 1.0 
      0.65738555       0.27845008       0.27845008 1.0 
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      0.67837029       0.31557676       0.31557676 1.0 
      0.68886266       0.33414010       0.33414010 1.0 
      0.69935503       0.35270344       0.35270344 1.0 
      0.70984740       0.37126678       0.37126678 1.0 
      0.72033977       0.38983011       0.38983011 1.0 

