&control
  calculation = 'scf'
  title = 'qe-bivo4'
  restart_mode= 'from_scratch'
  pseudo_dir = '/tigress/fhegner/QE-ONCV-PP'
  outdir='./'
  prefix='5Ovac'
  nstep = 200
  !verbosity='high'
  wf_collect = .true.
  tefield = .true.              ! adds electrical fie
  dipfield = .true.             ! adds dipolar field
/
&system
  ibrav=0            ! no Bravais lattice specified
  nat = 143          ! number of atoms               
  ntyp = 3           ! number of species               
  ecutwfc = 80       ! kinetic wavefunction cutoff               
  occupations= 'smearing'       ! Gaussian smearing by default (for SC)
  degauss = 0.001               ! Smearing parameter (in Ry) -> sigma (eV)
  input_dft = 'pbe0'        
  exx_fraction = 0.10       
  nspin=2
  starting_magnetization(2)=0.01
  edir = 3                      ! tefield in z-direction
  emaxpos = 0.9                  ! position of maximum potential 
  eopreg = 0.015                ! distance in between which saw-like pot decreases
  eamp = 0.0                    ! amplitude of electric field   
/
&electrons
  diagonalization='david'      ! Davidson algorithm (=Default)   
  mixing_mode = 'local-TF'       
  mixing_beta = 0.4            ! Mixing factor, how much new wavefunciton is mixed in
  conv_thr =  1.0d-7
  diago_full_acc = .true.      ! all states are diagonalized at same level of accuracy
/
&ions
/
CELL_PARAMETERS {angstrom}
  10.2349996566   0.0000000000    0.0000000000
  -0.0015361676   10.2363995354   0.0000000000
  0.0000000000    0.0000000000    31.3234004974

ATOMIC_SPECIES
Bi 208.98     Bi_ONCV_PBE-1.0.upf
V  50.94      V_ONCV_PBE-1.0.upf
O  16.00      O_ONCV_PBE-1.0.upf

ATOMIC_POSITIONS {angstrom}
Bi      2.558557987   1.279549956   0.918715358   0  0  0
Bi      2.557789903   6.397749724   0.918715358   0  0  0
Bi      7.676057815   1.279549956   0.918715358   0  0  0
Bi      7.675289732   6.397749724   0.918715358   0  0  0
Bi     -0.002139915   1.278003649   3.722723128
Bi      0.000271502   6.396268168   3.724313997
Bi      5.124553180   1.285819340   3.734176396
Bi      5.119002235   6.394379917   3.732656968
Bi      0.022964772   3.862206992   6.646638660
Bi      0.001016219   8.932017907   6.655755793
Bi      5.076738255   3.839535770   6.745717327
Bi      5.112275470   8.950739323   6.684329272
Bi      2.355745079   3.583602558   9.607446322
Bi      2.579715930   8.939760161   9.518797028
Bi      7.661694720   3.852963349   9.532053112
Bi      7.680106393   8.947984272   9.525935970
Bi      2.585053810   1.284465169  12.550413904
Bi      2.573956860   6.391579250  12.475845441
Bi      7.650352719   1.272227086  12.519872827
Bi      7.666827495   6.412503937  12.493111566
Bi     -0.010946349   1.276638135  15.244387733  
Bi     -0.001086488   6.416318766  15.217630945
Bi      5.121793136   1.300724180  15.260189231
Bi      5.113406108   6.396128794  15.238053546
V      -0.000576063   3.838649750   0.919028580   0  0  0
V      -0.001344147   8.956849518   0.919028580   0  0  0
V       5.116923765   3.838649750   0.919028580   0  0  0
V       5.116155682   8.956849518   0.919028580   0  0  0
V       2.558197649   3.838484899   3.704578771
V       2.556906782   8.953263552   3.711531801
V       7.676931816   3.839739905   3.708169909
V       7.677779599   8.956452411   3.709294828
V       2.564440540   1.263437828   6.662743331
V       2.560610652   6.394929818   6.683736185
V       7.686414692   1.267561729   6.698492523
V       7.677322513   6.396359264   6.693927858
V      -0.012977200   1.284470521   9.625480443
V       0.018253114   6.396182676   9.538106654
V       5.116055254   1.267532201   9.526873781
V       5.113075251   6.389003029   9.549546335
V       0.010178558   3.825592136  12.555682096
V      -0.008835807   8.999389969  12.504140458
V       5.122179562   3.840067410  12.524256113
V       5.101571592   8.965317133  12.547353056
V       2.541061901   3.836739962  15.275274599
V       2.557250399   8.962688122  15.247904930
V       7.681585764   3.850361904  15.273198557
V       7.661587966   8.950966650  15.276144435
O       3.841238260   3.122664928   0.000000000  0  0  0 
O       1.275109172   4.554635048   0.000000000  0  0  0
O       3.840470176   8.240864696   0.000000000  0  0  0
O       1.274341088   9.672834816   0.000000000  0  0  0
O       8.958738088   3.122664928   0.000000000  0  0  0
O       6.392609000   4.554635048   0.000000000  0  0  0
O       8.957970004   8.240864696   0.000000000  0  0  0
O       6.391840916   9.672834816   0.000000000  0  0  0
O       4.400793552   5.114565849   1.837743878  0  0  0
O       0.715553641   2.562733889   1.837743878  0  0  0
O       4.400025468  10.232765617   1.837743878  0  0  0
O       0.714785557   7.680933657   1.837743878  0  0  0
O       9.518293380   5.114565849   1.837743878  0  0  0
O       5.833053469   2.562733889   1.837743878  0  0  0
O       9.517525297  10.232765617   1.837743878  0  0  0
O       5.832285386   7.680933657   1.837743878  0  0  0
O       3.261437300   2.505707355   2.816142987
O       1.856887650   5.171645824   2.813017766
O       3.258240130   7.625484850   2.815881394
O       1.853755158  10.280303068   2.815384739
O       8.383775000   2.512294275   2.812555750
O       6.970780949   5.173650613   2.818245409
O       8.380693394   7.629767456   2.814249459
O       6.977450827  10.286773886   2.818101386
O       3.813979829   4.503581898   4.649768958
O       1.286990489   3.169731593   4.639817819
O       3.823518837   9.623140269   4.639898560
O       1.289180107   8.276226321   4.652781652
O       8.940869267   4.515727509   4.651382489
O       6.426882218   3.165687374   4.645349798
O       8.941690519   9.625798673   4.653747456
O       6.417817998   8.281883712   4.646013267
O       3.831333227   1.948128743   5.738154254
O       3.811706864   7.113460324   5.749218409
O       8.955275261   1.967937841   5.782386567
O       8.956358403   7.109853715   5.778412913
O       1.311107169   0.572859477   5.726356836
O       1.278118312   5.689602383   5.763131717
O       6.411100265   0.589259789   5.771379644
O       6.414431352   5.697981744   5.775532251
O       3.277631452  -0.042344590   7.577644588
O       3.299249047   5.121317354   7.562060500
O       8.416922799  -0.027491645   7.600542267
O       8.407330564   5.119448450   7.615723844
O       1.842848350   2.601352421   7.514219076
O       1.821925495   7.683485154   7.612831174
O       6.992494841   2.554166415   7.639238952
O       6.942630570   7.677198846   7.605956238
O       4.345276289   2.503271523   8.582797605
O       4.375145255   7.695614228   8.642149789
O       9.621623444   2.608299005   8.734297196
O       9.523319280   7.705593285   8.640299814
O       0.786891884   0.126712057   8.668110517
O       0.746543558   5.089534879   8.648880915
O       5.852619064  -0.030750755   8.629751694
O       5.841863664   5.054120137   8.654734109
O       3.852347654   0.574473546  10.455662264
O       3.910171112   5.747287490  10.531353186
O       8.922172893   0.571125810  10.481232397
O       8.996060334   5.703742176  10.473300296
O       1.266871842   7.106110992  10.484022294
O       6.361509995   1.996636259  10.454103972
O       6.396840674   7.090640993  10.455982123
O       3.885387351   3.157047472  11.577533425
O       3.848338261   8.304321495  11.600689619
O       9.086845623   3.089065766  11.558029753
O       8.979465131   8.288852256  11.589942419
O       1.258031651   4.482209735  11.590773124
O       1.154048490   9.780818918  11.509223175
O       6.395886917   4.501918867  11.600225143
O       6.337036322   9.637287353  11.596465171
O       0.777138921   2.523357243  13.455051769
O       0.778339712   7.704434370  13.382983220
O       5.869469303   2.533287886  13.439099131
O       5.866851017   7.644167927  13.422386359
O       4.363176397   5.150358080  13.413811086
O       4.337501307  10.294815410  13.429679468
O       9.467168396   5.156163843  13.399862971
O       9.439273933  10.273861452  13.434759602
O       1.714881869   5.150867945  14.371702922
O       1.720242014  10.282994852  14.342250374
O       6.842678016   5.161312228  14.384675300
O       6.814727039  10.270003129  14.382640132
O       3.387847940   2.522420578  14.375821515
O       3.392051532   7.645231015  14.363978309
O       8.513602224   2.537558335  14.363226584
O       8.500791771   7.643792001  14.375766789
O       1.406113597   3.056653400  16.218796640
O       1.403154515   8.203428069  16.185238290
O       6.547703085   3.071212862  16.221183326
O       6.520149041   8.173105080  16.214891230
O       3.691577021   4.598183822  16.212149651
O       3.693428141   9.732876311  16.195312983
O       8.834671783   4.623855675  16.201501363
O       8.799547115   9.720872052  16.220073561
                                                              
K_POINTS gamma
