&control
  calculation = 'scf'
  title = '2Ovac-scf'
  restart_mode= 'from_scratch'
  outdir='./'
  prefix='2Ovac'
  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'       
  electron_maxstep = 300
  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      -0.000696523   1.279911840   3.722772429
Bi       0.001543545   6.394636247   3.724304457
Bi       5.118309799   1.279542525   3.723683425
Bi       5.116077122   6.396289460   3.725171195
Bi       0.002777793   3.837099173   6.686801408
Bi       0.003285292   8.951931430   6.675501888
Bi       5.115196992   3.835715336   6.684063459
Bi       5.120358520   8.952558834   6.685035985
Bi       2.566631244   3.808337084   9.541349454
Bi       2.545029585   8.985746641   9.516572790
Bi       7.668956809   3.844416861   9.532026981
Bi       7.690489413   8.969763860   9.522655060
Bi       2.556505525   1.255932828  12.568669639
Bi       2.596817917   6.490855713  12.361447847
Bi       7.671810870   1.297148212  12.536125050
Bi       7.716302494   6.457584790  12.542032816
Bi      -0.115060363   1.164027113  15.279083149  
Bi       0.266529254   6.142041618  15.253757941
Bi       5.056758059   1.278086202  15.257216683
Bi       5.055745675   6.314451575  15.182448637
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        2.560789635   3.837261872   3.703331167
V        2.556840552   8.957041761   3.703953966
V        7.676140187   3.837969450   3.702307146
V        7.675326335   8.955166412   3.702679552
V        2.559541467   1.280168002   6.687964220
V        2.564333452   6.395620634   6.698965577
V        7.675268873   1.280247677   6.698139389
V        7.678876738   6.394529467   6.695154539
V       -0.010679981   1.288501461   9.532089511
V        0.019711159   6.391066583   9.509826525
V        5.107022724   1.268643153   9.527742920
V        5.124143404   6.394496430   9.507340394
V        0.065212858   3.899650819  12.536346498
V        0.013801877   8.929784737  12.617375880
V        5.110666647   3.828972852  12.474783771
V        5.113395745   8.953229094  12.537924404
V        2.261785731   3.752574069  15.170023287
V        2.578870201   8.908728534  15.280240151
V        7.664356022   3.860555637  15.260840506
V        7.673918457   8.954610325  15.211706182
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        3.267433168   2.504598372   2.810992742
O        1.852509377   5.170758111   2.813025993
O        3.264015711   7.623105054   2.814131960
O        1.850206373  10.291093653   2.813294119
O        8.384107275   2.504043119   2.811740452
O        6.967922725   5.171540408   2.812521184
O        8.382764337   7.620684409   2.813715725
O        6.968283822  10.289846708   2.813517512
O        3.824172265   4.509040772   4.639837880
O        1.301414500   3.161307489   4.641328614
O        3.816740289   9.629087315   4.643254543
O        1.293271468   8.284549001   4.640956795
O        8.936750169   4.510385622   4.640591815
O        6.417188673   3.163127283   4.641484995
O        8.935518375   9.627333088   4.641882199
O        6.415611318   8.283451327   4.643653304
O        3.817660604   1.979126948   5.757639375
O        3.822499591   7.090681323   5.763918075
O        8.935559685   1.973676466   5.767511528
O        8.944093146   7.088645334   5.767896110
O        1.297793198   0.577982881   5.763840748
O        1.309549225   5.698668616   5.762778260
O        6.411098389   0.585164828   5.771792342
O        6.417203162   5.699675885   5.766584145
O        3.297603725  -0.010795507   7.597281931
O        3.302542136   5.098162344   7.601459987
O        8.409037757  -0.019179200   7.599709539
O        8.407827393   5.097485095   7.603513975
O        1.823099877   2.568934070   7.597027279
O        1.825281878   7.703722921   7.587386085
O        6.945427841   2.575275358   7.607812423
O        6.945767154   7.692735842   7.597113236
O        4.373690889   2.563971857   8.612025725
O        4.371029532   7.674754241   8.600904988
O        9.509798414   2.588789725   8.616423386
O        9.505212450   7.682402099   8.613509803
O        0.727946553  -0.015825548   8.631691027
O        0.748034574   5.106914904   8.591302788
O        5.854462719  -0.033884634   8.630981953
O        5.865472659   5.083865520   8.616543114
O        3.851544009   0.575102560  10.467714156
O        3.867303537   5.684467195  10.455903996
O        8.938279605   0.608943983  10.430987783
O        9.013575919   5.681337455  10.441202005
O        1.243146317   1.975383637  10.476397332
O        1.314686465   7.095492962  10.415908086
O        6.356911875   1.979400382  10.444098525
O        6.376636990   7.100303175  10.415248685
O        3.839621756   3.104786920  11.579220027
O        3.868702471   8.272424988  11.555885512
O        9.080216051   3.113757486  11.656209865
O        9.073896099   8.303230867  11.563950242
O        1.279016814   4.578517539  11.548584680
O        1.244158863   9.571842960  11.631860325
O        6.358518179   4.501794837  11.538537824
O        6.345346632   9.608865392  11.583142913
O        0.959959385   2.824648570  13.615427703
O        0.810579708   7.555666313  13.416624541
O        5.841575002   2.566338344  13.437143026
O        5.852973502   7.605221627  13.366419888
O        4.322852041   5.125437709  13.362443987
O        4.330633780  10.294569670  13.407934940
O        9.515511756   5.206174463  13.391293033
O        9.503986543  10.414297494  13.349798503
O        1.623209268  10.133511641  14.380111745
O        6.897896105   5.198914505  14.322387410
O        6.789285152  10.239761757  14.330694172
O        3.302224183   2.392958981  14.467894832
O        3.450123023   7.667020142  14.321822891
O        8.469996304   2.473531781  14.407078490
O        8.544102191   7.865871657  14.152522668
O        1.265688465   3.168598086  16.324650619
O        1.568889507   8.024861008  16.254731354
O        6.457954539   3.218986674  16.208777789
O        6.587593338   8.084787576  16.114310443
O        3.285417090   4.883530666  15.887735919
O        3.705760463   9.780152671  16.178457130
O        8.861522753   4.570053269  16.175293355
O        8.820418411   9.799427328  16.167435502
                                                              
K_POINTS gamma
