&control
  calculation = 'scf'
  title = 'qe-bivo4'
  restart_mode= 'from_scratch'
  pseudo_dir = '/tigress/fhegner/QE-ONCV-PP'
  outdir='./'
  prefix='3Ovac'
  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     -0.004909558   1.272946024   3.724223541
Bi     -0.003986133   6.396286298   3.723357852
Bi      5.118588698   1.278089047   3.724276340
Bi      5.113219798   6.398246259   3.727533166
Bi     -0.004398236   3.840798740   6.666541509
Bi      0.005336770   8.942854418   6.683047083
Bi      5.101487834   3.832594069   6.680384041
Bi      5.102132905   8.956268107   6.682894529
Bi      2.548626903   3.831430940   9.528772187
Bi      2.555585386   9.009583919   9.580603858
Bi      7.655197589   3.843919579   9.513617087
Bi      7.666521884   8.950929119   9.519020569
Bi      2.294138924   1.536273487  12.583316719
Bi      2.554064721   6.383678267  12.438971963
Bi      7.708114705   1.274074240  12.397819366
Bi      7.655817407   6.414922353  12.490870904
Bi     -0.026463659   1.093117859  15.357434008  
Bi     -0.015993161   6.447432376  15.189548940
Bi      5.175047041   1.228848505  15.177974934
Bi      5.041391440   6.362471289  15.204736834
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       2.553553011   3.836638262   3.702340873
V       2.555364681   8.954772983   3.703127035
V       7.669231569   3.836107992   3.702536492
V       7.672558208   8.952962664   3.702118212
V       2.554277653   1.277950920   6.682807464
V       2.551752850   6.403414781   6.694831569
V       7.673625259   1.277647157   6.699961534
V       7.664361939   6.391008203   6.691079610
V      -0.013066287   1.272577383   9.487630919
V      -0.025392401   6.387641450   9.546569015
V       5.126925722   1.274680403   9.512377138
V       5.081749923   6.404433782   9.517803821
V       0.035148359   3.852207800  12.692447556
V      -0.002299439   8.978309346  12.469163166
V       5.137043502   3.827346016  12.533932833
V       5.086824324   8.973033601  12.511604425
V       2.454165855   3.728392440  15.255572265
V       2.619319131   9.043071039  15.285962508
V       7.939266911   3.928376595  15.146984064
V       7.658957981   8.927973468  15.304675124
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       3.262775376   2.506881820   2.812542543
O       1.851269945   5.169003910   2.810935763
O       3.262785426   7.625372227   2.810525075
O       1.848690648  10.285402441   2.812194646
O       8.377487565   2.505928263   2.812159407
O       6.968051852   5.169541329   2.812358103
O       8.378911823   7.621163722   2.810373507
O       6.969449883  10.285781798   2.811302571
O       3.810737262   4.508857503   4.644481803
O       1.292336993   3.163017960   4.641403569
O       3.814238685   9.628986304   4.642412378
O       1.296677488   8.278129664   4.641395976
O       8.930328018   4.505947863   4.643033951
O       6.407023224   3.168669945   4.641997072
O       8.935378742   9.619749271   4.638728047
O       6.412928202   8.282247379   4.643623996
O       3.822684836   1.968667638   5.756863116
O       3.811496625   7.099674214   5.760318431
O       8.929315051   1.971032581   5.762000674
O       8.927807465   7.079528608   5.763099233
O       1.296099641   0.574146005   5.754291718
O       1.291248309   5.697158951   5.767116755
O       6.421411915   0.586945198   5.760819246
O       6.399781476   5.695828369   5.766615859
O       3.282205858  -0.007706136   7.600871942
O       3.286150027   5.114490111   7.608163227
O       8.405605869  -0.026642341   7.594341742
O       8.392818335   5.097110623   7.601329751
O       1.828048808   2.584831756   7.572534484
O       1.818571312   7.685922003   7.600968167
O       6.933204787   2.579997359   7.599354088
O       6.935303090   7.681755792   7.600761677
O       4.380051341   2.577012376   8.622912002
O       4.364875453   7.697716201   8.607181137
O       9.484562008   2.544492270   8.575384264
O       9.501330541   7.690710656   8.633108772
O       0.720771018  -0.022686999   8.588284714
O       0.709316523   5.091435668   8.648324607
O       5.861886338  -0.008541838   8.587705793
O       5.843259161   5.093392634   8.643303428
O       3.888278596   0.552236002  10.414578583
O       3.807526151   5.726501689  10.459592710
O       8.952241118   0.581217933  10.436936069
O       8.927042850   5.700589395  10.450615522
O       1.277103163   1.977185255  10.356088989
O       1.230019167   7.065137118  10.502268776
O       6.412661989   1.959356461  10.452913642
O       6.308795129   7.130486412  10.447817038
O       3.897793166   3.168193905  11.580703094
O       3.791602091   8.263681343  11.611426396
O       9.153862860   3.112916337  11.644696715
O       8.957185401   8.272438194  11.569936007
O       1.294420866   4.408835249  11.664043448
O       1.190054107   9.711659430  11.505465699
O       6.350801875   4.499952451  11.548842834
O       6.372822050   9.678107909  11.606608176
O       0.799663684   7.736378213  13.383484893
O       5.935340974   2.491431349  13.371908607
O       5.815329312   7.687326476  13.442816394
O       4.346621136   5.173288646  13.393985264
O       4.372045449  10.197791033  13.489085993
O       9.441759615   5.324755592  13.365341583
O       9.502510642  10.267150348  13.413988882
O       1.428231092   4.797743511  14.265596694
O       1.749132051  10.390915789  14.413214413
O       6.841159164   5.057411477  14.308325265
O       6.959672764  10.327484243  14.426875788
O       3.443362324   2.573687557  14.329392085
O       3.283585599   7.543242879  14.499965552
O       9.083917983   2.807814237  14.230419016
O       8.459809079   7.608297778  14.382405803
O       1.430558991   2.790400853  16.201365971
O       1.473115864   8.495640385  16.316470691
O       7.022332567   2.910915062  16.056925487
O       6.473445244   8.216378694  16.215515541
O       3.485519370   4.717009785  16.135010687
O       3.839615173   9.786762877  16.172375590
O       8.898518299   4.885357934  16.165076818
O       8.855846172   9.584132004  16.283793705
                                                              
K_POINTS gamma
