&control
  calculation = 'relax'
  title = 'qe-bivo4'
  restart_mode= 'from_scratch'
  pseudo_dir = '/tigress/fhegner/SG15'
  outdir='./'
  prefix='bulk-bridge'
  nstep = 200
  !verbosity='high'
  disk_io='none'
  !wf_collect = .true.
/
&system
  ibrav=0            ! no Bravais lattice specified
  nat = 191          ! 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
/
&electrons
  diagonalization='david'      ! Davidson algorithm (=Default)   
  mixing_mode = 'plain'       
  mixing_beta = 0.4            ! Mixing factor, how much new wavefunciton is mixed in
  conv_thr =  1.0d-6   ! decrease in first opt
  !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    23.175670918

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     -0.000576063         3.838649826         1.977582462
Bi     -0.001344147         8.956849593         1.977582462
Bi      5.116923766         3.838649826         1.977582462
Bi      5.116155682         8.956849593         1.977582462
Bi      2.558173851         3.838649826         4.874312967
Bi      2.557405768         8.956849593         4.874312967
Bi      7.675673680         3.838649826         4.874312967
Bi      7.674905596         8.956849593         4.874312967
Bi      2.558557893         1.279549942         7.771043991
Bi      2.557789809         6.397749710         7.771043991
Bi      7.676057722         1.279549942         7.771043991
Bi      7.675289638         6.397749710         7.771043991
Bi     -0.000192021         1.279549942        10.668237776
Bi     -0.000960105         6.397749710        10.668237776
Bi      5.117307807         1.279549942        10.668237776
Bi      5.116539724         6.397749710        10.668237776
Bi     -0.000576063         3.838649826        13.565432252
Bi     -0.001344147         8.956849593        13.565432252
Bi      5.116923766         3.838649826        13.565432252
Bi      5.116155682         8.956849593        13.565432252
Bi      2.558173851         3.838649826        16.462162584
Bi      2.557405768         8.956849593        16.462162584
Bi      7.585794902         3.941628131        16.800527305
Bi      7.674905596         8.956849593        16.462162584
Bi      2.558557893         1.279549942        19.358892917
Bi      2.557789809         6.397749710        19.358892917
Bi      7.676057722         1.279549942        19.358892917
Bi      7.675289638         6.397749710        19.358892917
Bi      0.420032324         1.444458369        22.392128391
Bi     -0.000960105         6.397749710        22.256087393
Bi      4.912988675         1.470663446        22.575216406
Bi      5.116539724         6.397749710        22.256087393
V       2.558557893         1.279549942         1.977118837
V       2.557789809         6.397749710         1.977118837
V       7.676057722         1.279549942         1.977118837
V       7.675289638         6.397749710         1.977118837
V      -0.000192021         1.279549942         4.875008492
V      -0.000960105         6.397749710         4.875008492
V       5.117307807         1.279549942         4.875008492
V       5.116539724         6.397749710         4.875008492
V      -0.000576063         3.838649826         7.771507443
V      -0.001344147         8.956849593         7.771507443
V       5.116923766         3.838649826         7.771507443
V       5.116155682         8.956849593         7.771507443
V       2.558173851         3.838649826        10.668933300
V       2.557405768         8.956849593        10.668933300
V       7.675673680         3.838649826        10.668933300
V       7.674905596         8.956849593        10.668933300
V       2.558557893         1.279549942        13.564968108
V       2.557789809         6.397749710        13.564968108
V       7.676057722         1.279549942        13.564968108
V       7.675289638         6.397749710        13.564968108
V      -0.000192021         1.279549942        16.462857418
V      -0.000960105         6.397749710        16.462857418
V       5.117307807         1.279549942        16.462857418
V       5.116539724         6.397749710        16.462857418
V      -0.000576063         3.838649826        19.359357060
V      -0.001344147         8.956849593        19.359357060
V       4.715629238         3.707214427        19.544298887
V       5.116155682         8.956849593        19.359357060
V       3.117120644         3.749900219        21.977747748
V       2.557405768         8.956849593        22.256782227
V       7.675673680         3.838649826        22.256782227
V       7.674905596         8.956849593        22.256782227
O       3.920457235         4.486920954        22.982181805
O       2.175698514         3.112991366        23.131665005
O       3.833295708         9.672885583         0.000000000
O       1.281618163         8.240813604         0.000000000
O       8.951563926         4.554686120         0.000000000
O       6.399885923         3.122613531         0.000000000
O       8.950795842         9.672885583         0.000000000
O       6.399117839         8.240813604         0.000000000
O       1.282872641         0.563411411         1.058202434
O       3.834243146         1.995688434         1.058202434
O       1.282104557         5.681611217         1.058202434
O       3.833475062         7.113888202         1.058202434
O       6.400372469         0.563411411         1.058202434
O       8.951742974         1.995688434         1.058202434
O       6.399604385         5.681611217         1.058202434
O       8.950974890         7.113888202         1.058202434
O       1.842530526         2.555517160         2.896035326
O       3.274585245         0.003685104         2.896035326
O       1.841762442         7.673716927         2.896035326
O       3.273817177         5.121782492         2.896035326
O       6.960030659         2.555517160         2.896035326
O       8.392084768         0.003685104         2.896035326
O       6.959262576         7.673716927         2.896035326
O       8.391316700         5.121782492         2.896035326
O       0.715937652         0.003787468         3.956091830
O       4.401177982         2.555312459         3.956091830
O       0.715169568         5.121987498         3.956091830
O       4.400409898         7.673511921         3.956091830
O       5.833437328         0.003787468         3.956091830
O       9.518678115         2.555312459         3.956091830
O       5.832669244         5.121987498         3.956091830
O       9.517910032         7.673511921         3.956091830
O       1.275697905         1.995688434         5.793461356
O       3.841520371         0.563411411         5.793461356
O       1.274929821         7.113888202         5.793461356
O       3.840752287         5.681611217         5.793461356
O       6.393198038         1.995688434         5.793461356
O       8.959019894         0.563411411         5.793461356
O       6.392429954         7.113888202         5.793461356
O       8.958251810         5.681611217         5.793461356
O       3.841238482         3.122716034         6.852126983
O       1.275109220         4.554583617         6.852126983
O       3.840470398         8.240916107         6.852126983
O       1.274341121         9.672885583         6.852126983
O       8.958738311         3.122716034         6.852126983
O       6.392609049         4.554583617         6.852126983
O       8.957970227         8.240916107         6.852126983
O       6.391840950         9.672885583         6.852126983
O       4.400793925         5.114514540         8.689960307
O       0.715553641         2.562682608         8.689960307
O       4.400025826        10.232816811         8.689960307
O       0.714785542         7.680984879         8.689960307
O       9.518294058         5.114514540         8.689960307
O       5.833053301         2.562785111         8.689960307
O       9.517525959        10.232816811         8.689960307
O       5.832285217         7.680984879         8.689960307
O       3.274201203         2.562785111         9.750016984
O       1.842146500         5.114514540         9.750016984
O       3.273433119         7.680984879         9.750016984
O       1.841378416        10.232714308         9.750016984
O       8.391700726         2.562785111         9.750016984
O       6.959646633         5.114514540         9.750016984
O       8.390932643         7.680984879         9.750016984
O       6.958878549        10.232714308         9.750016984
O       3.834063792         4.554686120        11.587849617
O       1.282386247         3.122613531        11.587849617
O       3.833295708         9.672885583        11.587849617
O       1.281618163         8.240813604        11.587849617
O       8.951563926         4.554686120        11.587849617
O       6.399885923         3.122613531        11.587849617
O       8.950795842         9.672885583        11.587849617
O       6.399117839         8.240813604        11.587849617
O       1.282872641         0.563411411        12.646052483
O       3.834243146         1.995688434        12.646052483
O       1.282104557         5.681611217        12.646052483
O       3.833475062         7.113888202        12.646052483
O       6.400372469         0.563411411        12.646052483
O       8.951742974         1.995688434        12.646052483
O       6.399604385         5.681611217        12.646052483
O       8.950974890         7.113888202        12.646052483
O       1.842530526         2.555517160        14.483885116
O       3.274585245         0.003685104        14.483885116
O       1.841762442         7.673716927        14.483885116
O       3.273817177         5.121782492        14.483885116
O       6.960030659         2.555517160        14.483885116
O       8.392084768         0.003685104        14.483885116
O       6.959262576         7.673716927        14.483885116
O       8.305775528         4.967826938        14.667667965
O       0.715937652         0.003787468        15.543941792
O       4.401177982         2.555312459        15.543941792
O       0.715169568         5.121987498        15.543941792
O       4.400409898         7.673511921        15.543941792
O       5.833437328         0.003787468        15.543941792
O       9.518678115         2.555312459        15.543941792
O       5.832669244         5.121987498        15.543941792
O       9.517910032         7.673511921        15.543941792
O       1.275697905         1.995688434        17.381542354
O       3.841520371         0.563411411        17.381542354
O       1.274929821         7.113888202        17.381542354
O       3.840752287         5.681611217        17.381542354
O       6.393198038         1.995688434        17.381542354
O       8.959019894         0.563411411        17.381542354
O       6.392429954         7.113888202        17.381542354
O       8.958251810         5.681611217        17.381542354
O       3.841238482         3.122716034        18.439977291
O       1.275109220         4.554583617        18.439977291
O       3.840470398         8.240916107        18.439977291
O       1.274341121         9.672885583        18.439977291
O       8.958738311         3.122716034        18.439977291
O       6.099370294         4.595631496        18.972786346
O       8.957970227         8.240916107        18.439977291
O       6.391840950         9.672885583        18.439977291
O       0.715553641         2.562682608        20.277809924
O       4.400025826        10.232816811        20.277809924
O       0.714785542         7.680984879        20.277809924
O       9.518294058         5.114514540        20.277809924
O       5.736731876         2.632392586        20.724637786
O       9.517525959        10.232816811        20.277809924
O       5.832285217         7.680984879        20.277809924
O       3.775034402         3.014005492        20.706791747
O       1.874836139         4.847754120        21.066710129
O       3.273433119         7.680984879        21.337866601
O       1.841378416        10.232714308        21.337866601
O       8.391700726         2.562785111        21.337866601
O       6.959646633         5.114514540        21.337866601
O       8.390932643         7.680984879        21.337866601
O       6.958878549        10.232714308        21.337866601

K_POINTS gamma
