&control
  calculation = 'relax'
  title = 'qe-bivo4'
  restart_mode= 'from_scratch'
  pseudo_dir = '/tigress/fhegner/SG15'
  outdir='./'
  prefix='1Ovac'
  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 = 0.2            ! 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       0.000612250   1.278829449   3.723855307
Bi      -0.000283253   6.398702884   3.725099304
Bi       5.116686854   1.279262233   3.724813846
Bi       5.115420694   6.398399067   3.723939814
Bi      -0.004838758   3.838827549   6.674411707
Bi      -0.004549236   8.959221716   6.678769137
Bi       5.115341302   3.840080685   6.675275842
Bi       5.115202849   8.954064282   6.671223177
Bi       2.548975664   3.823537206   9.520810857
Bi       2.557274905   8.966426204   9.515490421
Bi       7.678426873   3.847528345   9.529831849
Bi       7.667781555   8.955873085   9.530437642
Bi       2.557788938   1.283324741  12.513188710
Bi       2.517638016   6.404670629  12.431403700
Bi       7.617352931   1.250626881  12.490343123
Bi       7.645332602   6.389377237  12.557304817
Bi      -0.071722328   1.176694923  15.175326731   
Bi      -0.033420415   6.333642598  15.267413857
Bi       5.045385135   1.148033526  15.253216324
Bi       5.007977935   6.242025201  15.263962208
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        2.557800697   3.838937634   3.703241756
V        2.557074771   8.956639212   3.703166592
V        7.674859798   3.838569887   3.701453054
V        7.674369681   8.957116772   3.702532117
V        2.558519852   1.277968964   6.680544862
V        2.555210237   6.396237863   6.684948328
V        7.673627561   1.280371387   6.690906010
V        7.672124713   6.400074827   6.686543870
V       -0.007500970   1.282657896   9.516015465
V       -0.000637089   6.401161367   9.522054821
V        5.102281614   1.274848932   9.523803159
V        5.111607955   6.392468748   9.525325407
V       -0.010744467   3.826722803  12.480460454
V        0.017599413   8.958096409  12.531743499
V        5.117892556   3.781605193  12.440299469
V        5.087540121   8.921329818  12.493393422
V        2.959038766   4.118860369  15.136791022
V        2.524325643   8.897550961  15.238500698
V        7.619662047   3.802797374  15.254141665
V        7.706165736   9.006290438  15.312798405
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        3.263429010   2.508871150   2.810860132
O        1.852906731   5.169437869   2.811161459
O        3.262120577   7.627063785   2.810411828
O        1.852131618  10.287522305   2.811557468
O        8.380551355   2.507777690   2.810780084
O        6.969211070   5.169983897   2.810990954
O        8.379811171   7.626824709   2.811409981
O        6.969642243  10.287149123   2.810397649
O        3.818395108   4.512940032   4.641879646
O        1.296951029   3.166297382   4.641538625
O        3.819484852   9.628209933   4.641940390
O        1.297204867   8.282960669   4.641254201
O        8.933512626   4.510956606   4.642655326
O        6.416232084   3.165788410   4.642295875
O        8.933361529   9.630431767   4.641934111
O        6.414349009   8.284739671   4.643687742
O        3.814813456   1.978909875   5.749333291
O        3.815510722   7.097893856   5.756850639
O        8.938621365   1.974027039   5.762959621
O        8.934014541   7.096840003   5.758231256
O        1.302621452   0.578703283   5.747384347
O        1.298111815   5.700062911   5.750166385
O        6.412610525   0.583162474   5.760871145
O        6.409763317   5.701285035   5.759381458
O        3.293068765  -0.017505264   7.583778525
O        3.286985805   5.100962475   7.587702571
O        8.399909652  -0.015921849   7.596980021
O        8.404016321   5.109836021   7.593351491
O        1.821615166   2.570270899   7.583620847
O        1.821174803   7.688396216   7.589833704
O        6.944246508   2.572719242   7.596951189
O        6.944273474   7.692179513   7.596133199
O        4.371700447   2.553742259   8.597716862
O        4.377467929   7.681071297   8.614023381
O        9.502057787   2.584035588   8.613279842
O        9.504269227   7.701673405   8.623574386
O        0.732295965   0.001261606   8.598356386
O        0.728224870   5.116340514   8.605415050
O        5.847528490  -0.012869966   8.622178659
O        5.844636741   5.103356224   8.613856551
O        3.837003164   0.566370221  10.444705010
O        3.852386210   5.680213923  10.456671410
O        8.962382074   0.580384243  10.428295723
O        8.978000621   5.710321052  10.446243406
O        1.249350389   1.979721071  10.454663294
O        1.263506782   7.103513251  10.460537857
O        6.351249275   1.999635237  10.450023525
O        6.366724305   7.097402527  10.448808198
O        3.851080529   3.100038964  11.512699089
O        3.817350965   8.265043221  11.549536237
O        8.963422410   3.154386599  11.553592631
O        8.991988942   8.307798355  11.606324331
O        1.239296531   4.545623307  11.552832735
O        1.232606024   9.638033596  11.557662977
O        6.354509863   4.551585890  11.551625057
O        6.317455855   9.642221321  11.547451630
O        0.733268121   2.533488338  13.369103453
O        0.721260487   7.596906087  13.394607807
O        5.807330146   2.465556582  13.359132551
O        5.826859556   7.590910894  13.327327426
O        4.249605968   4.966095554  13.431708422
O        4.319551715  10.230481432  13.429702573
O        9.476967749   5.091707782  13.443371041
O        9.439470945  10.277846254  13.413656947
O        1.761890931   5.192177331  14.423847684
O        1.650012207  10.148403288  14.295355257
O        6.774503341   5.076744892  14.302229887
O        6.822840600  10.200448701  14.322657372
O        3.355377214   2.455482816  14.505551339
O        3.399385935   7.600769064  14.372639329
O        8.412238775   2.419925416  14.413371357
O        8.432391810   7.571835328  14.483524327
O        2.603480200   3.974205503  16.689448347
O        1.406497761   8.127581753  16.201405036
O        6.437467502   3.159038348  16.219585784
O        6.641323147   8.464942701  16.404806523
O        3.626330138   9.747950947  16.184142537
O        8.798801869   4.571738013  16.172766380
O        8.948395464   9.863707166  16.146373489
                                                              
K_POINTS automatic
3  3  1   0  0  0                !to match 5x5x5
