! Pwscf input file created with ciftopw.py 
! Compound: Ni(BMo)3
&control
         calculation     = 'bands'
         prefix          = 'NixBMox3'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =            8.5007926840565879
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            2.3861679163132230
         celldm(4)       =            0.0000000000000001
         celldm(5)       =            0.0000000000000001
         celldm(6)       =           -0.7509214747217838
         nat             =       14
         ntyp            =        3
         ecutwfc         =       50.00000000
         ecutrho         =      325.00000000
         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
Mo  95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
Ni  58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
 B  10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
388
      0.00000000       0.00000000       0.00000000 1.0 
      0.00500989       0.00500989       0.00000000 1.0 
      0.01001979       0.01001979       0.00000000 1.0 
      0.01502968       0.01502968       0.00000000 1.0 
      0.02003957       0.02003957       0.00000000 1.0 
      0.02504947       0.02504947       0.00000000 1.0 
      0.03005936       0.03005936       0.00000000 1.0 
      0.03506925       0.03506925       0.00000000 1.0 
      0.04007915       0.04007915       0.00000000 1.0 
      0.04508904       0.04508904       0.00000000 1.0 
      0.05009893       0.05009893       0.00000000 1.0 
      0.05510883       0.05510883       0.00000000 1.0 
      0.06011872       0.06011872       0.00000000 1.0 
      0.06512861       0.06512861       0.00000000 1.0 
      0.07013851       0.07013851       0.00000000 1.0 
      0.07514840       0.07514840       0.00000000 1.0 
      0.08015829       0.08015829       0.00000000 1.0 
      0.08516819       0.08516819       0.00000000 1.0 
      0.09017808       0.09017808       0.00000000 1.0 
      0.09518797       0.09518797       0.00000000 1.0 
      0.10019787       0.10019787       0.00000000 1.0 
      0.10520776       0.10520776       0.00000000 1.0 
      0.11021765       0.11021765       0.00000000 1.0 
      0.11522755       0.11522755       0.00000000 1.0 
      0.12023744       0.12023744       0.00000000 1.0 
      0.12524733       0.12524733       0.00000000 1.0 
      0.13025723       0.13025723       0.00000000 1.0 
      0.13526712       0.13526712       0.00000000 1.0 
      0.14027701       0.14027701       0.00000000 1.0 
      0.14528691       0.14528691       0.00000000 1.0 
      0.15029680       0.15029680       0.00000000 1.0 
      0.15530669       0.15530669       0.00000000 1.0 
      0.16031659       0.16031659       0.00000000 1.0 
      0.16532648       0.16532648       0.00000000 1.0 
      0.17033637       0.17033637       0.00000000 1.0 
      0.17534627       0.17534627       0.00000000 1.0 
      0.18035616       0.18035616       0.00000000 1.0 
      0.18536605       0.18536605       0.00000000 1.0 
      0.19037595       0.19037595       0.00000000 1.0 
      0.19538584       0.19538584       0.00000000 1.0 
      0.20039573       0.20039573       0.00000000 1.0 
      0.20540563       0.20540563       0.00000000 1.0 
      0.21041552       0.21041552       0.00000000 1.0 
      0.21542541       0.21542541       0.00000000 1.0 
      0.22043531       0.22043531       0.00000000 1.0 
      0.22544520       0.22544520       0.00000000 1.0 
      0.23045509       0.23045509       0.00000000 1.0 
      0.23546499       0.23546499       0.00000000 1.0 
      0.24047488       0.24047488       0.00000000 1.0 
      0.24548477       0.24548477       0.00000000 1.0 
      0.25049467       0.25049467       0.00000000 1.0 
      0.25550456       0.25550456       0.00000000 1.0 
      0.26051445       0.26051445       0.00000000 1.0 
      0.26552435       0.26552435       0.00000000 1.0 
      0.27053424       0.27053424       0.00000000 1.0 
      0.27554413       0.27554413       0.00000000 1.0 
      0.28055403       0.28055403       0.00000000 1.0 
      0.28556392       0.28556392       0.00000000 1.0 
      0.28556392       0.28556392       0.00000000 1.0 
      0.27128572       0.29628572       0.00000000 1.0 
      0.25700753       0.30700753       0.00000000 1.0 
      0.24272933       0.31772933       0.00000000 1.0 
      0.22845114       0.32845114       0.00000000 1.0 
      0.21417294       0.33917294       0.00000000 1.0 
      0.19989474       0.34989474       0.00000000 1.0 
      0.18561655       0.36061655       0.00000000 1.0 
      0.17133835       0.37133835       0.00000000 1.0 
      0.15706016       0.38206016       0.00000000 1.0 
      0.14278196       0.39278196       0.00000000 1.0 
      0.12850376       0.40350376       0.00000000 1.0 
      0.11422557       0.41422557       0.00000000 1.0 
      0.09994737       0.42494737       0.00000000 1.0 
      0.08566918       0.43566918       0.00000000 1.0 
      0.07139098       0.44639098       0.00000000 1.0 
      0.05711278       0.45711278       0.00000000 1.0 
      0.04283459       0.46783459       0.00000000 1.0 
      0.02855639       0.47855639       0.00000000 1.0 
      0.01427820       0.48927820       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00000000       0.50000000       0.03333333 1.0 
      0.00000000       0.50000000       0.06666667 1.0 
      0.00000000       0.50000000       0.10000000 1.0 
      0.00000000       0.50000000       0.13333333 1.0 
      0.00000000       0.50000000       0.16666667 1.0 
      0.00000000       0.50000000       0.20000000 1.0 
      0.00000000       0.50000000       0.23333333 1.0 
      0.00000000       0.50000000       0.26666667 1.0 
      0.00000000       0.50000000       0.30000000 1.0 
      0.00000000       0.50000000       0.33333333 1.0 
      0.00000000       0.50000000       0.36666667 1.0 
      0.00000000       0.50000000       0.40000000 1.0 
      0.00000000       0.50000000       0.43333333 1.0 
      0.00000000       0.50000000       0.46666667 1.0 
      0.00000000       0.50000000       0.50000000 1.0 
      0.00000000       0.50000000       0.50000000 1.0 
      0.01427820       0.48927820       0.50000000 1.0 
      0.02855639       0.47855639       0.50000000 1.0 
      0.04283459       0.46783459       0.50000000 1.0 
      0.05711278       0.45711278       0.50000000 1.0 
      0.07139098       0.44639098       0.50000000 1.0 
      0.08566918       0.43566918       0.50000000 1.0 
      0.09994737       0.42494737       0.50000000 1.0 
      0.11422557       0.41422557       0.50000000 1.0 
      0.12850376       0.40350376       0.50000000 1.0 
      0.14278196       0.39278196       0.50000000 1.0 
      0.15706016       0.38206016       0.50000000 1.0 
      0.17133835       0.37133835       0.50000000 1.0 
      0.18561655       0.36061655       0.50000000 1.0 
      0.19989474       0.34989474       0.50000000 1.0 
      0.21417294       0.33917294       0.50000000 1.0 
      0.22845114       0.32845114       0.50000000 1.0 
      0.24272933       0.31772933       0.50000000 1.0 
      0.25700753       0.30700753       0.50000000 1.0 
      0.27128572       0.29628572       0.50000000 1.0 
      0.28556392       0.28556392       0.50000000 1.0 
      0.28556392       0.28556392       0.50000000 1.0 
      0.28055403       0.28055403       0.50000000 1.0 
      0.27554413       0.27554413       0.50000000 1.0 
      0.27053424       0.27053424       0.50000000 1.0 
      0.26552435       0.26552435       0.50000000 1.0 
      0.26051445       0.26051445       0.50000000 1.0 
      0.25550456       0.25550456       0.50000000 1.0 
      0.25049467       0.25049467       0.50000000 1.0 
      0.24548477       0.24548477       0.50000000 1.0 
      0.24047488       0.24047488       0.50000000 1.0 
      0.23546499       0.23546499       0.50000000 1.0 
      0.23045509       0.23045509       0.50000000 1.0 
      0.22544520       0.22544520       0.50000000 1.0 
      0.22043531       0.22043531       0.50000000 1.0 
      0.21542541       0.21542541       0.50000000 1.0 
      0.21041552       0.21041552       0.50000000 1.0 
      0.20540563       0.20540563       0.50000000 1.0 
      0.20039573       0.20039573       0.50000000 1.0 
      0.19538584       0.19538584       0.50000000 1.0 
      0.19037595       0.19037595       0.50000000 1.0 
      0.18536605       0.18536605       0.50000000 1.0 
      0.18035616       0.18035616       0.50000000 1.0 
      0.17534627       0.17534627       0.50000000 1.0 
      0.17033637       0.17033637       0.50000000 1.0 
      0.16532648       0.16532648       0.50000000 1.0 
      0.16031659       0.16031659       0.50000000 1.0 
      0.15530669       0.15530669       0.50000000 1.0 
      0.15029680       0.15029680       0.50000000 1.0 
      0.14528691       0.14528691       0.50000000 1.0 
      0.14027701       0.14027701       0.50000000 1.0 
      0.13526712       0.13526712       0.50000000 1.0 
      0.13025723       0.13025723       0.50000000 1.0 
      0.12524733       0.12524733       0.50000000 1.0 
      0.12023744       0.12023744       0.50000000 1.0 
      0.11522755       0.11522755       0.50000000 1.0 
      0.11021765       0.11021765       0.50000000 1.0 
      0.10520776       0.10520776       0.50000000 1.0 
      0.10019787       0.10019787       0.50000000 1.0 
      0.09518797       0.09518797       0.50000000 1.0 
      0.09017808       0.09017808       0.50000000 1.0 
      0.08516819       0.08516819       0.50000000 1.0 
      0.08015829       0.08015829       0.50000000 1.0 
      0.07514840       0.07514840       0.50000000 1.0 
      0.07013851       0.07013851       0.50000000 1.0 
      0.06512861       0.06512861       0.50000000 1.0 
      0.06011872       0.06011872       0.50000000 1.0 
      0.05510883       0.05510883       0.50000000 1.0 
      0.05009893       0.05009893       0.50000000 1.0 
      0.04508904       0.04508904       0.50000000 1.0 
      0.04007915       0.04007915       0.50000000 1.0 
      0.03506925       0.03506925       0.50000000 1.0 
      0.03005936       0.03005936       0.50000000 1.0 
      0.02504947       0.02504947       0.50000000 1.0 
      0.02003957       0.02003957       0.50000000 1.0 
      0.01502968       0.01502968       0.50000000 1.0 
      0.01001979       0.01001979       0.50000000 1.0 
      0.00500989       0.00500989       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.00000000      -0.00000000       0.50000000 1.0 
      0.00000000       0.00000000       0.46666667 1.0 
      0.00000000      -0.00000000       0.43333333 1.0 
      0.00000000      -0.00000000       0.40000000 1.0 
      0.00000000      -0.00000000       0.36666667 1.0 
      0.00000000      -0.00000000       0.33333333 1.0 
      0.00000000      -0.00000000       0.30000000 1.0 
      0.00000000      -0.00000000       0.26666667 1.0 
      0.00000000       0.00000000       0.23333333 1.0 
      0.00000000      -0.00000000       0.20000000 1.0 
      0.00000000      -0.00000000       0.16666667 1.0 
      0.00000000       0.00000000       0.13333333 1.0 
     -0.00000000      -0.00000000       0.10000000 1.0 
     -0.00000000       0.00000000       0.06666667 1.0 
      0.00000000      -0.00000000       0.03333333 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
     -0.01315789       0.01315789       0.00000000 1.0 
     -0.02631579       0.02631579       0.00000000 1.0 
     -0.03947368       0.03947368       0.00000000 1.0 
     -0.05263158       0.05263158       0.00000000 1.0 
     -0.06578947       0.06578947       0.00000000 1.0 
     -0.07894737       0.07894737       0.00000000 1.0 
     -0.09210526       0.09210526       0.00000000 1.0 
     -0.10526316       0.10526316       0.00000000 1.0 
     -0.11842105       0.11842105       0.00000000 1.0 
     -0.13157895       0.13157895       0.00000000 1.0 
     -0.14473684       0.14473684       0.00000000 1.0 
     -0.15789474       0.15789474       0.00000000 1.0 
     -0.17105263       0.17105263       0.00000000 1.0 
     -0.18421053       0.18421053       0.00000000 1.0 
     -0.19736842       0.19736842       0.00000000 1.0 
     -0.21052632       0.21052632       0.00000000 1.0 
     -0.22368421       0.22368421       0.00000000 1.0 
     -0.23684211       0.23684211       0.00000000 1.0 
     -0.25000000       0.25000000       0.00000000 1.0 
     -0.26315789       0.26315789       0.00000000 1.0 
     -0.27631579       0.27631579       0.00000000 1.0 
     -0.28947368       0.28947368       0.00000000 1.0 
     -0.30263158       0.30263158       0.00000000 1.0 
     -0.31578947       0.31578947       0.00000000 1.0 
     -0.32894737       0.32894737       0.00000000 1.0 
     -0.34210526       0.34210526       0.00000000 1.0 
     -0.35526316       0.35526316       0.00000000 1.0 
     -0.36842105       0.36842105       0.00000000 1.0 
     -0.38157895       0.38157895       0.00000000 1.0 
     -0.39473684       0.39473684       0.00000000 1.0 
     -0.40789474       0.40789474       0.00000000 1.0 
     -0.42105263       0.42105263       0.00000000 1.0 
     -0.43421053       0.43421053       0.00000000 1.0 
     -0.44736842       0.44736842       0.00000000 1.0 
     -0.46052632       0.46052632       0.00000000 1.0 
     -0.47368421       0.47368421       0.00000000 1.0 
     -0.48684211       0.48684211       0.00000000 1.0 
     -0.50000000       0.50000000       0.00000000 1.0 
     -0.50000000       0.50000000       0.00000000 1.0 
     -0.49501311       0.50498689       0.00000000 1.0 
     -0.49002623       0.50997377       0.00000000 1.0 
     -0.48503934       0.51496066       0.00000000 1.0 
     -0.48005246       0.51994754       0.00000000 1.0 
     -0.47506557       0.52493443       0.00000000 1.0 
     -0.47007869       0.52992131       0.00000000 1.0 
     -0.46509180       0.53490820       0.00000000 1.0 
     -0.46010492       0.53989508       0.00000000 1.0 
     -0.45511803       0.54488197       0.00000000 1.0 
     -0.45013114       0.54986886       0.00000000 1.0 
     -0.44514426       0.55485574       0.00000000 1.0 
     -0.44015737       0.55984263       0.00000000 1.0 
     -0.43517049       0.56482951       0.00000000 1.0 
     -0.43018360       0.56981640       0.00000000 1.0 
     -0.42519672       0.57480328       0.00000000 1.0 
     -0.42020983       0.57979017       0.00000000 1.0 
     -0.41522295       0.58477705       0.00000000 1.0 
     -0.41023606       0.58976394       0.00000000 1.0 
     -0.40524917       0.59475083       0.00000000 1.0 
     -0.40026229       0.59973771       0.00000000 1.0 
     -0.39527540       0.60472460       0.00000000 1.0 
     -0.39028852       0.60971148       0.00000000 1.0 
     -0.38530163       0.61469837       0.00000000 1.0 
     -0.38031475       0.61968525       0.00000000 1.0 
     -0.37532786       0.62467214       0.00000000 1.0 
     -0.37034097       0.62965903       0.00000000 1.0 
     -0.36535409       0.63464591       0.00000000 1.0 
     -0.36036720       0.63963280       0.00000000 1.0 
     -0.35538032       0.64461968       0.00000000 1.0 
     -0.35039343       0.64960657       0.00000000 1.0 
     -0.34540655       0.65459345       0.00000000 1.0 
     -0.34041966       0.65958034       0.00000000 1.0 
     -0.33543278       0.66456722       0.00000000 1.0 
     -0.33044589       0.66955411       0.00000000 1.0 
     -0.32545900       0.67454100       0.00000000 1.0 
     -0.32047212       0.67952788       0.00000000 1.0 
     -0.31548523       0.68451477       0.00000000 1.0 
     -0.31049835       0.68950165       0.00000000 1.0 
     -0.30551146       0.69448854       0.00000000 1.0 
     -0.30052458       0.69947542       0.00000000 1.0 
     -0.29553769       0.70446231       0.00000000 1.0 
     -0.29055081       0.70944919       0.00000000 1.0 
     -0.28556392       0.71443608       0.00000000 1.0 
     -0.28556392       0.71443608       0.00000000 1.0 
     -0.28556392       0.71443608       0.03333333 1.0 
     -0.28556392       0.71443608       0.06666667 1.0 
     -0.28556392       0.71443608       0.10000000 1.0 
     -0.28556392       0.71443608       0.13333333 1.0 
     -0.28556392       0.71443608       0.16666667 1.0 
     -0.28556392       0.71443608       0.20000000 1.0 
     -0.28556392       0.71443608       0.23333333 1.0 
     -0.28556392       0.71443608       0.26666667 1.0 
     -0.28556392       0.71443608       0.30000000 1.0 
     -0.28556392       0.71443608       0.33333333 1.0 
     -0.28556392       0.71443608       0.36666667 1.0 
     -0.28556392       0.71443608       0.40000000 1.0 
     -0.28556392       0.71443608       0.43333333 1.0 
     -0.28556392       0.71443608       0.46666667 1.0 
     -0.28556392       0.71443608       0.50000000 1.0 
     -0.28556392       0.71443608       0.50000000 1.0 
     -0.29055081       0.70944919       0.50000000 1.0 
     -0.29553769       0.70446231       0.50000000 1.0 
     -0.30052458       0.69947542       0.50000000 1.0 
     -0.30551146       0.69448854       0.50000000 1.0 
     -0.31049835       0.68950165       0.50000000 1.0 
     -0.31548523       0.68451477       0.50000000 1.0 
     -0.32047212       0.67952788       0.50000000 1.0 
     -0.32545900       0.67454100       0.50000000 1.0 
     -0.33044589       0.66955411       0.50000000 1.0 
     -0.33543278       0.66456722       0.50000000 1.0 
     -0.34041966       0.65958034       0.50000000 1.0 
     -0.34540655       0.65459345       0.50000000 1.0 
     -0.35039343       0.64960657       0.50000000 1.0 
     -0.35538032       0.64461968       0.50000000 1.0 
     -0.36036720       0.63963280       0.50000000 1.0 
     -0.36535409       0.63464591       0.50000000 1.0 
     -0.37034097       0.62965903       0.50000000 1.0 
     -0.37532786       0.62467214       0.50000000 1.0 
     -0.38031475       0.61968525       0.50000000 1.0 
     -0.38530163       0.61469837       0.50000000 1.0 
     -0.39028852       0.60971148       0.50000000 1.0 
     -0.39527540       0.60472460       0.50000000 1.0 
     -0.40026229       0.59973771       0.50000000 1.0 
     -0.40524917       0.59475083       0.50000000 1.0 
     -0.41023606       0.58976394       0.50000000 1.0 
     -0.41522295       0.58477705       0.50000000 1.0 
     -0.42020983       0.57979017       0.50000000 1.0 
     -0.42519672       0.57480328       0.50000000 1.0 
     -0.43018360       0.56981640       0.50000000 1.0 
     -0.43517049       0.56482951       0.50000000 1.0 
     -0.44015737       0.55984263       0.50000000 1.0 
     -0.44514426       0.55485574       0.50000000 1.0 
     -0.45013114       0.54986886       0.50000000 1.0 
     -0.45511803       0.54488197       0.50000000 1.0 
     -0.46010492       0.53989508       0.50000000 1.0 
     -0.46509180       0.53490820       0.50000000 1.0 
     -0.47007869       0.52992131       0.50000000 1.0 
     -0.47506557       0.52493443       0.50000000 1.0 
     -0.48005246       0.51994754       0.50000000 1.0 
     -0.48503934       0.51496066       0.50000000 1.0 
     -0.49002623       0.50997377       0.50000000 1.0 
     -0.49501311       0.50498689       0.50000000 1.0 
     -0.50000000       0.50000000       0.50000000 1.0 
     -0.50000000       0.50000000       0.50000000 1.0 
     -0.50000000       0.50000000       0.46666667 1.0 
     -0.50000000       0.50000000       0.43333333 1.0 
     -0.50000000       0.50000000       0.40000000 1.0 
     -0.50000000       0.50000000       0.36666667 1.0 
     -0.50000000       0.50000000       0.33333333 1.0 
     -0.50000000       0.50000000       0.30000000 1.0 
     -0.50000000       0.50000000       0.26666667 1.0 
     -0.50000000       0.50000000       0.23333333 1.0 
     -0.50000000       0.50000000       0.20000000 1.0 
     -0.50000000       0.50000000       0.16666667 1.0 
     -0.50000000       0.50000000       0.13333333 1.0 
     -0.50000000       0.50000000       0.10000000 1.0 
     -0.50000000       0.50000000       0.06666667 1.0 
     -0.50000000       0.50000000       0.03333333 1.0 
     -0.50000000       0.50000000       0.00000000 1.0 
      0.00000000      -0.00000000       0.50000000 1.0 
     -0.01315789       0.01315789       0.50000000 1.0 
     -0.02631579       0.02631579       0.50000000 1.0 
     -0.03947368       0.03947368       0.50000000 1.0 
     -0.05263158       0.05263158       0.50000000 1.0 
     -0.06578947       0.06578947       0.50000000 1.0 
     -0.07894737       0.07894737       0.50000000 1.0 
     -0.09210526       0.09210526       0.50000000 1.0 
     -0.10526316       0.10526316       0.50000000 1.0 
     -0.11842105       0.11842105       0.50000000 1.0 
     -0.13157895       0.13157895       0.50000000 1.0 
     -0.14473684       0.14473684       0.50000000 1.0 
     -0.15789474       0.15789474       0.50000000 1.0 
     -0.17105263       0.17105263       0.50000000 1.0 
     -0.18421053       0.18421053       0.50000000 1.0 
     -0.19736842       0.19736842       0.50000000 1.0 
     -0.21052632       0.21052632       0.50000000 1.0 
     -0.22368421       0.22368421       0.50000000 1.0 
     -0.23684211       0.23684211       0.50000000 1.0 
     -0.25000000       0.25000000       0.50000000 1.0 
     -0.26315789       0.26315789       0.50000000 1.0 
     -0.27631579       0.27631579       0.50000000 1.0 
     -0.28947368       0.28947368       0.50000000 1.0 
     -0.30263158       0.30263158       0.50000000 1.0 
     -0.31578947       0.31578947       0.50000000 1.0 
     -0.32894737       0.32894737       0.50000000 1.0 
     -0.34210526       0.34210526       0.50000000 1.0 
     -0.35526316       0.35526316       0.50000000 1.0 
     -0.36842105       0.36842105       0.50000000 1.0 
     -0.38157895       0.38157895       0.50000000 1.0 
     -0.39473684       0.39473684       0.50000000 1.0 
     -0.40789474       0.40789474       0.50000000 1.0 
     -0.42105263       0.42105263       0.50000000 1.0 
     -0.43421053       0.43421053       0.50000000 1.0 
     -0.44736842       0.44736842       0.50000000 1.0 
     -0.46052632       0.46052632       0.50000000 1.0 
     -0.47368421       0.47368421       0.50000000 1.0 
     -0.48684211       0.48684211       0.50000000 1.0 
     -0.50000000       0.50000000       0.50000000 1.0 

