&control
  calculation = 'relax'
  title = 'qe-bivo4'
  restart_mode= 'from_scratch'
  pseudo_dir = '/tigress/fhegner/SG15'
  outdir='./'
  prefix='4Ovac'
  nstep = 200
  !verbosity='high'
  !wf_collect = .true.
  disk_io = 'none'
  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
  tot_magnetization=0. 
  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
  !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      0.000734389   1.294794964   3.726967311
Bi      0.007829296   6.392736634   3.720720598
Bi      5.117220400   1.273460146   3.723500349
Bi      5.113831754   6.403195031   3.715953683
Bi     -0.020139607   3.842052442   6.689457731
Bi     -0.032667802   8.945418661   6.624401757
Bi      5.163352838   3.852606123   6.627449891
Bi      5.103802163   8.961840138   6.690312831
Bi      2.681049715   3.904295670   9.410484193
Bi      2.544537234   8.986889248   9.557225158
Bi      7.612847301   3.779867714   9.603873410
Bi      7.706559341   8.935168120   9.542164784
Bi      2.501425730   1.318311869  12.562164191
Bi      2.646144772   6.463273351  12.593808077
Bi      7.606736046   1.253544969  12.519725047
Bi      7.767721945   6.352322802  12.484997770
Bi      0.036629699   1.353082623  15.201599327  
Bi     -0.020048214   6.230604391  15.116211466
Bi      5.106756695   1.196977844  15.252448130
Bi      5.211092488   6.374754155  15.246425560
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       2.556596748   3.837312484   3.698599364
V       2.547464043   8.958436115   3.702059634
V       7.682400930   3.848629672   3.689819281
V       7.686170601   8.959788384   3.707247138
V       2.546487028   1.300079036   6.706230727
V       2.537902616   6.410081385   6.670098414
V       7.680944798   1.258346846   6.667340482
V       7.688173451   6.409602228   6.670492733
V      -0.048438247   1.438913144   9.694972835
V       0.025345188   6.345832449   9.516199553
V       5.067986729   1.253868299   9.458709297
V       5.144738092   6.425704953   9.453629512
V      -0.102727236   3.680419013  12.262270269
V      -0.011709380   8.943249307  12.500139857
V       5.074259181   3.829911199  12.492693122
V       5.094321510   8.908683418  12.564318073
V       2.577745294   3.793490865  15.282176633
V       2.603265337   8.975316939  15.261807292
V       7.700120136   3.804749096  15.250885986
V       7.709571369   8.857704560  15.266009329
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       3.260387600   2.504107125   2.807809707
O       1.850607748   5.170955524   2.806126964
O       3.252389689   7.622549778   2.814267129
O       1.848635831  10.289455604   2.810141337
O       8.392069888   2.516100632   2.803232995
O       6.966468439   5.176346613   2.800178524
O       8.384876573   7.633732259   2.809463636
O       6.978573752  10.293118766   2.817257929
O       3.824798088   4.509330369   4.628182193
O       1.292160671   3.171210214   4.637052557
O       3.809198934   9.630888507   4.628563119
O       1.274857992   8.301231422   4.652077094
O       8.931861293   4.532973189   4.637285209
O       6.421116714   3.161124386   4.617784092
O       8.963882196   9.627029203   4.652946890
O       6.430822274   8.273272721   4.630974420
O       3.803938707   1.959199412   5.754708605
O       3.800130446   7.102813123   5.742055433
O       8.936967537   1.980633265   5.742465819
O       8.985617023   7.132708768   5.768685921
O       1.277095306   0.610916762   5.787158424
O       1.291872162   5.695432692   5.732355052
O       6.429253310   0.560459888   5.722121245
O       6.442294942   5.698591159   5.720262175
O       3.279874483  -0.006372867   7.603578744
O       3.313899110   5.111454243   7.557928131
O       8.428267565  -0.033175313   7.571834426
O       8.424568870   5.154825971   7.593795762
O       1.836994023   2.641888508   7.583462629
O       1.816790643   7.698897339   7.575695960
O       6.924344067   2.539232739   7.557682704
O       6.955342579   7.704742266   7.562073667
O       4.380031039   2.622668066   8.578151685
O       4.388468611   7.765751536   8.608191661
O       9.438188072   2.598847761   8.639417331
O       9.511812527   7.697523802   8.687755391
O       0.854680329   0.290002551   8.814987118
O       0.795642057   5.136418232   8.534296538
O       5.852784994  -0.001737875   8.562198016
O       5.828492052   5.160145079   8.496649222
O       3.775982917   0.568381541  10.350340632
O       3.884928956   5.721028802  10.379314976
O       8.916416658   0.574488681  10.444925408
O       9.147264251   5.447668971  10.489206796
O       0.953856781   2.483188346  10.753463063
O       1.275101575   6.946333828  10.486611472
O       6.271942695   1.925547685  10.451688532
O       6.445410627   7.059979733  10.365914815
O       3.744372627   3.219010334  11.595335752
O       3.801816726   8.252459512  11.608626178
O       8.588869798   3.028225317  11.542962513
O       9.000697284   8.202277356  11.529635775
O       1.169999411   9.704586439  11.525092025
O       6.257090247   4.514024772  11.493510927
O       6.262809927   9.556418150  11.543379607
O       0.737783504   2.427248686  13.387563067
O       0.869546938   7.715180349  13.392200344
O       5.847715811   2.524145200  13.373688790
O       5.906060233   7.598511449  13.407659615
O       4.408019917   5.151112369  13.430600673
O       4.368658926  10.254154361  13.436098239
O       9.624502555   5.226975942  13.219578920
O       9.454291879  10.197202236  13.418231037
O       1.797030822   5.097266856  14.329513953
O       1.753085786  10.310241175  14.407727983
O       6.925172601   5.151129640  14.357821954
O       6.813819547  10.184601755  14.458203970
O       3.389637985   2.476540381  14.374952489
O       3.453982096   7.637946964  14.338110591
O       8.456240020   2.470212603  14.333411317
O       8.561038975   7.589112503  14.278281184
O       1.387569792   3.028839529  16.195931719
O       1.525705303   8.229423031  16.230784302
O       6.573197879   3.120525315  16.240323028
O       6.603967359   7.981389566  16.199982367
O       3.708902149   4.525892514  16.238552595
O       3.805528310   9.728829426  16.185681052
O       8.948536058   4.546166443  16.119422755
O       8.829639529   9.575223376  16.223469951
                                                              
K_POINTS gamma
