&control
  calculation = 'scf'
  title = 'qe-bivo4'
  restart_mode= 'from_scratch'
  pseudo_dir = '/tigress/fhegner/QE-ONCV-PP'
  outdir='./'
  prefix='4Ovac'
  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    -0.001642953   1.287924597   3.727491114
Bi     0.001936191   6.399578733   3.728643160
Bi     5.117173239   1.282219893   3.727556384
Bi     5.115106971   6.405303911   3.724459584
Bi    -0.002592670   3.844310213   6.674794780
Bi    -0.006608198   8.971279161   6.663765077
Bi     5.122544377   3.857314011   6.657186101
Bi     5.106001044   8.967606515   6.686439925
Bi     2.597230901   3.886573942   9.502040215
Bi     2.572633429   8.970052809   9.576406620
Bi     7.637357548   3.823135568   9.534378964
Bi     7.670967998   8.969822675   9.540945736
Bi     2.556792647   1.281259095  12.522247813
Bi     2.401794883   6.138596897  12.399259333
Bi     7.633011773   1.245130980  12.503973805
Bi     7.710031367   6.371518616  12.484272033
Bi    -0.057043999   1.188843106  15.213448702  
Bi     0.042684562   6.347031698  15.198016151
Bi     5.054682241   1.211977504  15.223111697
Bi     5.106510158   6.317556536  15.162905384
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      2.556623018   3.841386732   3.701038965
V      2.553209788   8.961006456   3.709699357
V      7.676668067   3.845927754   3.700195679
V      7.681288683   8.960832392   3.711001883
V      2.552334882   1.301436478   6.705920365
V      2.547219159   6.409927893   6.680642235
V      7.673897889   1.281174224   6.683558960
V      7.687575615   6.417406890   6.683843775
V     -0.038787574   1.381329656   9.613358835
V      0.035313484   6.381380361   9.495563881
V      5.083645944   1.291576154   9.504810628
V      5.142220204   6.410039199   9.509906544
V      0.008480504   3.760794380  12.275893733
V      0.037158915   8.949081901  12.513214599
V      5.130701451   3.821488807  12.492266241
V      5.097260645   8.907794605  12.527058582
V      2.591325659   3.813707769  15.326083543
V      2.558861175   8.935720941  15.212702743
V      7.694610836   3.791457401  15.236830206
V      7.684616388   8.916064746  15.227122089
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      3.262766427   2.509791428   2.812157092
O      1.851113696   5.168462778   2.805979850
O      3.254947167   7.626240581   2.820306976
O      1.851763443  10.287673668   2.814261407
O      8.383600103   2.514000398   2.811883221
O      6.968072174   5.170875545   2.805674855
O      8.378115148   7.629788882   2.816773205
O      6.975825387  10.291127237   2.819094173
O      3.817072052   4.520921105   4.636191398
O      1.293553586   3.170593791   4.638850788
O      3.812712208   9.638233813   4.642399819
O      1.285411430   8.303370137   4.657038680
O      8.932052351   4.528716999   4.641047063
O      6.414008585   3.172091556   4.635632668
O      8.950400707   9.628193518   4.653631552
O      6.420373652   8.289114325   4.643890759
O      3.806141736   1.987293343   5.759068458
O      3.813668896   7.105734980   5.754897845
O      8.928445302   1.980045802   5.747646284
O      8.973917498   7.124981494   5.774713924
O      1.282742993   0.608419655   5.781923357
O      1.298624376   5.698373609   5.740815404
O      6.414328618   0.580970746   5.752477633
O      6.437067440   5.712414687   5.744072497
O      3.285068529   0.003855722   7.598017454
O      3.299702711   5.127487853   7.591986274
O      8.407785945  -0.009738613   7.589163744
O      8.417827115   5.142152014   7.605563480
O      1.827470785   2.607187114   7.611653782
O      1.823186371   7.702532629   7.583850672
O      6.931828395   2.574995783   7.581463986
O      6.952096586   7.709467922   7.578247998
O      4.380876829   2.605073873   8.595429921
O      4.403275784   7.713997533   8.627484320
O      9.458836135   2.595506206   8.610125462
O      9.504351423   7.693753690   8.653200468
O      0.785032935   0.156944018   8.735864364
O      0.776404118   5.124294617   8.549216621
O      5.834044598   0.001036975   8.612268892
O      5.842591995   5.135961337   8.564829076
O      3.785121115   0.619903398  10.413764074
O      3.881175322   5.694192532  10.432983084
O      8.908103001   0.611022078  10.430722728
O      9.128637641   5.567777182  10.476768334
O      1.028050377   2.321761083  10.660670966
O      1.309479838   7.056382409  10.427969636
O      6.328975396   1.983364664  10.447047414
O      6.450484152   7.067505674  10.406251781
O      3.870486010   3.147680605  11.563990342
O      3.892378538   8.286112082  11.530774592
O      8.815183573   3.112531062  11.558587543
O      9.045684117   8.286376831  11.539443003
O      1.228032032   9.667854261  11.518768101
O      6.342079418   4.550795343  11.534943529
O      6.321621314   9.588034015  11.553417828
O      0.755229937   2.666204578  13.352277580
O      0.800367093   7.599065189  13.343608679
O      5.865416962   2.524059412  13.403003538
O      5.890358817   7.535727592  13.336749948
O      4.319403554   5.062346999  13.426470569
O      4.326471072  10.284300188  13.376977690
O      9.693631927   5.117322380  13.206029556
O      9.464127988  10.280631748  13.372104728
O      1.811174871   5.203146636  14.489971122
O      1.662222025  10.176062496  14.251997709
O      6.914138134   5.104929328  14.282102646
O      6.772404894  10.145837013  14.323849783
O      3.330310249   2.425114352  14.408395256
O      3.463993454   7.679884239  14.373387145
O      8.455041984   2.381964510  14.399910609
O      8.539922853   7.641752299  14.301505805
O      1.458228287   3.117802817  16.295394625
O      1.425845451   8.141531328  16.150298231
O      6.547738010   3.151860533  16.233091975
O      6.599785789   8.123272116  16.194046295
O      3.811575086   4.522784025  16.226890629
O      3.637300421   9.833618826  16.154928167
O      8.909502475   4.561952648  16.098953808
O      8.835097152   9.778577191  16.134237858
                                                              
K_POINTS gamma
