&control
  calculation = 'scf'
  title = 'qe-bivo4'
  restart_mode= 'from_scratch'
  pseudo_dir = '/tigress/fhegner/QE-ONCV-PP'
  outdir='./'
  prefix='1Ovac'
  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       
  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
  startingpot = 'file'
  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
/

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       0.000964317   1.278904016   3.723848862
Bi      -0.000338283   6.398032474   3.724649464
Bi       5.116529564   1.278765263   3.725039759
Bi       5.115642118   6.398462396   3.723674916
Bi       0.000814251   3.837073175   6.675011372
Bi      -0.000619818   8.959591658   6.670917398
Bi       5.121290601   3.838557918   6.674304830
Bi       5.119493978   8.954449897   6.678679580
Bi       2.567410676   3.853720956   9.520495123
Bi       2.557462524   8.947057056   9.515497201
Bi       7.673058920   3.829795552   9.529828965
Bi       7.682012012   8.957646736   9.530450241
Bi       2.599165784   1.272962188  12.431693848
Bi       2.558750450   6.394016171  12.513199600
Bi       7.706029279   1.287807874  12.557271110
Bi       7.734235851   6.426618819  12.491027451
Bi       0.109100278   1.436495525  15.264116144  
Bi       0.070928110   6.529818845  15.253460317
Bi       5.149618597   1.344398706  15.267223651
Bi       5.187802637   6.501382338  15.175144478
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        2.558497752   3.838410562   3.703197779
V        2.557815728   8.957066818   3.703168790
V        7.676372112   3.838758320   3.701426915
V        7.675315354   8.956586870   3.702476928
V        2.561070279   1.280961950   6.684582441
V        2.557711933   6.399432381   6.680099688
V        7.679303888   1.277258106   6.686092734
V        7.677498926   6.396897387   6.690616986
V        0.004706485   1.284830060   9.525250538
V        0.013899994   6.402458340   9.523742908
V        5.117089730   1.276069013   9.521781089
V        5.123629781   6.394805832   9.516275102
V       -0.001406639   3.895452414  12.440402793
V        0.026804025   8.992157503  12.493243281
V        5.126900637   3.850597513  12.480268063
V        5.097169757   8.955220150  12.531287437
V        2.158391000   3.558407837  15.137948624
V        2.590423308   9.016136939  15.238537217
V        7.731274193   3.874254689  15.254369535
V        7.643706947   8.907929602  15.313229950
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        3.263592756   2.507989650   2.811176310
O        1.852944702   5.168523289   2.810816913
O        3.262743394   7.626201919   2.811483838
O        1.852673924  10.286575807   2.810390537
O        8.381959405   2.507369854   2.810968460
O        6.970818473   5.169598493   2.810735895
O        8.380074703   7.626617692   2.810291072
O        6.970039542  10.286938994   2.811380855
O        3.819296402   4.511150582   4.641427949
O        1.297882401   3.164292714   4.641768143
O        3.817616054   9.630919883   4.641152683
O        1.295372881   8.285416577   4.641893132
O        8.935070888   4.511540294   4.642182672
O        6.417692777   3.166358463   4.642651096
O        8.935466148   9.628916677   4.643558536
O        6.416377497   8.283211860   4.641910249
O        3.818385517   1.977090362   5.749980794
O        3.813743942   7.098836315   5.747107163
O        8.941572247   1.976303948   5.758852911
O        8.938434646   7.094207332   5.760625975
O        1.300718957   0.579213391   5.756496421
O        1.301349168   5.698205100   5.749100011
O        6.417382874   0.580443817   5.757872677
O        6.412438432   5.703252061   5.762686535
O        3.295014649  -0.011058065   7.589628628
O        3.294276911   5.107365316   7.583577523
O        8.407228360  -0.014520935   7.596021212
O        8.407065642   5.104663467   7.596622606
O        1.829334900   2.576279643   7.587288333
O        1.823229424   7.694709177   7.583570088
O        6.947688182   2.567701769   7.592787896
O        6.951299903   7.693188562   7.596739439
O        4.388274643   2.561202947   8.605337614
O        4.384405712   7.676579138   8.598594234
O        9.506601061   2.574021454   8.613841624
O        9.503685341   7.690282716   8.622142250
O        0.738593662  -0.003665509   8.613741467
O        0.744298050   5.123380142   8.597945270
O        5.847364476  -0.024352706   8.623393443
O        5.848998148   5.093520322   8.613450896
O        3.853183667   0.573435079  10.460334223
O        3.866415856   5.697882606  10.454651494
O        8.984627542   0.579640534  10.448771314
O        8.999910608   5.677722779  10.449985772
O        1.264184502   1.997135788  10.456256088
O        1.279060384   7.110883607  10.444891609
O        6.373754979   1.966383535  10.445932076
O        6.388713558   7.096585846  10.428927871
O        3.877005878   3.131950501  11.552145267
O        3.881881330   8.275013107  11.557575095
O        8.997129206   3.125787359  11.551323108
O        9.031536558   8.271078321  11.547515006
O        1.265605617   4.576992593  11.513212649
O        1.296860980   9.648267612  11.549372913
O        6.387742562   4.522245174  11.553245479
O        6.357886362   9.605720435  11.606191787
O        0.866343192   2.710668933  13.431938319
O        0.794911493   7.682958851  13.429826311
O        5.874653681   2.585763640  13.443285244
O        5.909917312   7.635886686  13.414062421
O        4.383674781   5.144676321  13.368562238
O        4.393870008  10.316488987  13.393888907
O        9.544293685   5.211736692  13.358981704
O        9.522912418  10.322563117  13.327182891
O        1.761803186   5.221344504  14.507796395
O        1.716019073  10.313402273  14.372714382
O        6.938505687   5.257322921  14.414108546
O        6.918317413  10.343090094  14.484421204
O        3.354863835   2.486371440  14.422043651
O        3.464655453   7.765871884  14.294943092
O        8.576780575   2.601474676  14.301824214
O        8.526383605   7.713345404  14.322800805
O        1.488348725   8.165117173  16.183869812
O        6.552687927   3.103950278  16.172915983
O        6.400833011   8.050947113  16.146186284
O        2.517249083   3.700889450  16.690294734
O        3.708382965   9.785391124  16.201620776
O        8.913624286   4.517336619  16.219986657
O        8.708826643   9.448005516  16.405427094
                                                              
K_POINTS gamma
