&control
  calculation = 'relax'
  title = 'qe-bivo4'
  restart_mode= 'from_scratch'
  pseudo_dir = '/tigress/fhegner/SG15'
  outdir='./'
  prefix='3Ovac'
  nstep = 200
  disk_io = 'none'
  !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 = 'pbesol'              
  nspin=2
  starting_magnetization(2)=0.01
  lda_plus_u=.true.
  Hubbard_U(2)=2.5
  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 = 0.3            ! Mixing factor, how much new wavefunciton is mixed in
  conv_thr =  1.0d-7
  !1igo_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     -0.003909662   1.275404506   3.724795212
Bi     -0.003624753   6.397243011   3.722166509
Bi      5.117208186   1.281094022   3.724693674
Bi      5.113750116   6.396425790   3.727070005
Bi     -0.003916910   3.841466255   6.664536551
Bi      0.001548749   8.946486175   6.676899476
Bi      5.111615987   3.834331651   6.692916015
Bi      5.103952750   8.959190937   6.677639243
Bi      2.543912327   3.838635279   9.539899082
Bi      2.560431512   8.996576117   9.561617404
Bi      7.677722594   3.842047795   9.543473726
Bi      7.661041544   8.950871007   9.515956971
Bi      2.388698499   1.449952053  12.538433039
Bi      2.549484860   6.369111767  12.425381717
Bi      7.740644903   1.305362721  12.385183426
Bi      7.656723774   6.427490792  12.497006154
Bi     -0.038252985   1.072418493  15.374289111  
Bi     -0.021245615   6.440137124  15.172161114
Bi      5.173402981   1.228976696  15.173379518
Bi      5.036213973   6.368607634  15.203173130
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       2.554435999   3.837974222   3.704311280
V       2.556045220   8.955659066   3.702039026
V       7.670636717   3.837028458   3.703933057
V       7.672222087   8.953902654   3.702465912
V       2.554860612   1.281348336   6.683800636
V       2.554428808   6.404556083   6.695538242
V       7.674378852   1.279370578   6.697196838
V       7.667683309   6.392992427   6.690445765
V      -0.006748449   1.272935705   9.492991726
V      -0.021195278   6.393005411   9.544057932
V       5.129867449   1.277104430   9.527776608
V       5.081165787   6.401743070   9.513298890
V       0.019734920   3.866584408  12.669530962
V       0.007379825   8.987116717  12.467157964
V       5.140750978   3.826302508  12.535470992
V       5.085601441   8.978700117  12.505097766
V       2.450047166   3.714210725  15.258377209
V       2.609714583   9.046448500  15.287889755
V       7.949652411   3.928838061  15.138843260
V       7.634365138   8.920681168  15.326332530
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       3.263904161   2.505155637   2.814772887
O       1.849697563   5.171220821   2.812751741
O       3.265438847   7.624600035   2.811025527
O       1.848225903  10.287483714   2.811124358
O       8.378948940   2.504881952   2.813287279
O       6.967582913   5.171411616   2.813308989
O       8.381510225   7.621095921   2.811460057
O       6.967900913  10.287646597   2.811979518
O       3.810940726   4.512366505   4.644723211
O       1.290217455   3.164456840   4.642284241
O       3.815290304   9.632466145   4.640681247
O       1.296675295   8.276791525   4.639926228
O       8.932858732   4.510512183   4.643216065
O       6.407584193   3.168133825   4.641411870
O       8.935761963   9.624830715   4.638095406
O       6.411872605   8.280147228   4.642565320
O       3.824054455   1.973251006   5.759602136
O       3.814248531   7.102103617   5.759992035
O       8.933339474   1.975567553   5.761966256
O       8.928517021   7.089606902   5.761084785
O       1.295089662   0.575118995   5.756406795
O       1.291277505   5.696321070   5.771763496
O       6.419403748   0.585111928   5.760377198
O       6.402356221   5.692852215   5.767339274
O       3.285862061  -0.006921535   7.600391760
O       3.290160968   5.117844314   7.610106046
O       8.406956044  -0.025223061   7.595521483
O       8.401785943   5.103815437   7.599325852
O       1.828433249   2.586934107   7.575662125
O       1.815684969   7.689468589   7.601098118
O       6.937821973   2.579751503   7.596252611
O       6.932813826   7.686482738   7.597918336
O       4.388202652   2.573922355   8.633149046
O       4.360610227   7.696853686   8.601609805
O       9.487618023   2.546684173   8.582838164
O       9.499031147   7.689325140   8.628614016
O       0.725358238  -0.021247734   8.591744597
O       0.714944748   5.093144244   8.649952567
O       5.856417908  -0.008954281   8.599467278
O       5.842246533   5.094511912   8.640798852
O       3.880521034   0.560329708  10.437920203
O       3.804968727   5.721768188  10.462817507
O       8.963054774   0.568783267  10.444592117
O       8.935204546   5.703517385  10.454528097
O       1.281495003   1.977097450  10.367707647
O       1.237282000   7.082566959  10.493568528
O       6.432006772   1.960451301  10.450999598
O       6.313826044   7.128058118  10.432762991
O       3.910924909   3.144324090  11.578593428
O       3.802054574   8.255647427  11.604218951
O       9.086310078   3.106765848  11.623475721
O       8.976723851   8.267714572  11.567187220
O       1.307982483   4.424253507  11.650216924
O       1.222388066   9.719454610  11.517421861
O       6.348845690   4.506373582  11.548860234
O       6.366975229   9.670271302  11.596952716
O       0.803201744   7.751516430  13.389869190
O       5.948380545   2.499205065  13.374614581
O       5.808209630   7.699404942  13.453597925
O       4.341955967   5.173403799  13.387050567
O       4.336894326  10.235404944  13.453993332
O       9.423881067   5.353504924  13.369819089
O       9.513286009  10.280060059  13.410840606
O       1.418344853   4.760244086  14.247129067
O       1.749269034  10.406175984  14.413270549
O       6.841113218   5.062526148  14.314045687
O       6.939462777  10.314303311  14.443456949
O       3.435622324   2.571917744  14.317039722
O       3.270459421   7.542152467  14.508456828
O       9.108122872   2.801899866  14.218716230
O       8.453790634   7.619649178  14.393184642
O       1.420587518   2.766036863  16.192790207
O       1.456492671   8.518281932  16.318748080
O       7.039560485   2.905514686  16.046166359
O       6.446649111   8.191833938  16.225182273
O       3.470991453   4.703803726  16.143251053
O       3.845939101   9.786149606  16.160371166
O       8.902522986   4.880409160  16.167002262
O       8.831137660   9.579947297  16.304579013
                                                              
K_POINTS automatic
3  3  1   0  0  0                !to match 5x5x5
