&control
  calculation = 'scf'
  title = 'qe-bivo4'
  restart_mode= 'from_scratch'
  pseudo_dir = '/tigress/fhegner/SG15'
  outdir='./'
  prefix='1vac'
  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
  startingpot='file'
  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-8           ! use 1.0d-8 for scf & 1.0d-7 for 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    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         -0.000773166   1.279364743   3.722533968
Bi         -0.000522838   6.398152175   3.723037076
Bi          5.116387740   1.279529763   3.722925695
Bi          5.115408543   6.397091050   3.723077458
Bi         -0.005024903   3.838951495   6.673949070
Bi         -0.003713072   8.958442868   6.678868339
Bi          5.115669596   3.839450334   6.676878181
Bi          5.113274633   8.953967214   6.674031818
Bi          2.548084827   3.824991188   9.517526992
Bi          2.558132218   8.965569152   9.517235042
Bi          7.677106259   3.846248803   9.527685008
Bi          7.666540757   8.953240789   9.527045734
Bi          2.561393542   1.286831461  12.525259066
Bi          2.511702528   6.400184855  12.442440514
Bi          7.622723809   1.247074994  12.487646510
Bi          7.651444290   6.394281881  12.555879617
Bi         -0.074142775   1.185252982  15.178732208
Bi         -0.022074995   6.340919961  15.267163716
Bi          5.046345711   1.153876873  15.255356928
Bi          5.002092744   6.232499055  15.249432649
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           2.556964201   3.838462049   3.701156021
V           2.557136551   8.956556360   3.701712035
V           7.674318134   3.838578382   3.700115278
V           7.674230548   8.956595187   3.701413932
V           2.556533280   1.278372291   6.685132995
V           2.556044396   6.396135133   6.687903912
V           7.673046867   1.279802493   6.691638478
V           7.672792444   6.399912452   6.688988099
V          -0.008758282   1.283275874   9.513354704
V          -0.000661946   6.399281349   9.519898563
V           5.099558480   1.274608209   9.518729973
V           5.112333696   6.392802288   9.522913316
V          -0.013837791   3.828326832  12.479115974
V           0.016128187   8.959533859  12.535395916
V           5.124094117   3.779475921  12.438172093
V           5.090849756   8.917868421  12.511026167
V           2.939681007   4.110185870  15.149016338
V           2.527237079   8.902215628  15.244244944
V           7.621092361   3.797463164  15.258556070
V           7.701309121   9.004385940  15.307844231
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           3.265000183   2.506166807   2.810002108
O           1.850601010   5.171699700   2.810024360
O           3.263868818   7.623654423   2.810510837
O           1.850832493  10.290041370   2.811032116
O           8.382795696   2.505657901   2.810304931
O           6.967120214   5.171991586   2.810008665
O           8.382025171   7.623883103   2.810831585
O           6.967117224  10.289672002   2.810959792
O           3.817955783   4.512322973   4.639493900
O           1.295006659   3.165127127   4.638667981
O           3.819895551   9.627965512   4.640202281
O           1.296234193   8.283370982   4.639945896
O           8.933133100   4.513399366   4.640273571
O           6.414906021   3.164793613   4.639766042
O           8.933580219   9.630737023   4.640769980
O           6.414425386   8.282778042   4.641715842
O           3.812077472   1.977272650   5.751944755
O           3.817742154   7.097002153   5.760039602
O           8.935990136   1.975463079   5.761687540
O           8.935918657   7.097637773   5.761980723
O           1.299595084   0.578529418   5.753040653
O           1.299307915   5.697917675   5.753827185
O           6.409815894   0.582722773   5.763730029
O           6.411582973   5.699517207   5.760993782
O           3.294189020  -0.020516968   7.585629246
O           3.290525131   5.099895223   7.590502330
O           8.403416109  -0.018117045   7.596331716
O           8.408196369   5.109977118   7.596982201
O           1.817514492   2.575953030   7.584875752
O           1.818555107   7.690694745   7.590714009
O           6.941361117   2.575872650   7.595277851
O           6.940768639   7.693609095   7.597034732
O           4.367027644   2.554720151   8.591303987
O           4.375314678   7.686518836   8.615359117
O           9.496094521   2.583042681   8.607543635
O           9.498604731   7.701698047   8.624284095
O           0.738559392   0.002604978   8.597519489
O           0.733158750   5.112648556   8.604170227
O           5.849603841  -0.015269135   8.619849490
O           5.847477483   5.102732473   8.608789019
O           3.833353549   0.569994045  10.440282687
O           3.853568977   5.680166190  10.451487467
O           8.961214247   0.573656567  10.423001267
O           8.984344421   5.702935124  10.450488013
O           1.242003891   1.985526252  10.454947678
O           1.260240895   7.105561033  10.456660722
O           6.349282997   1.998719933  10.445300867
O           6.369505027   7.094859859  10.447420130
O           3.856598456   3.096841320  11.514029018
O           3.834131586   8.266526644  11.554225369
O           8.960100197   3.146491852  11.556914099
O           8.987838969   8.307255048  11.612259429
O           1.241239601   4.547418619  11.556129748
O           1.232780298   9.636362179  11.563377028
O           6.357704003   4.548895359  11.547479025
O           6.316510247   9.633072683  11.558567071
O           0.736274020   2.543931598  13.378136567
O           0.722524764   7.598823317  13.398869821
O           5.821355634   2.471396584  13.359759881
O           5.831709503   7.579304028  13.345296442
O           4.249862718   4.973510856  13.418807885
O           4.315011311  10.233993921  13.433008819
O           9.475874218   5.094526006  13.442205897
O           9.441885771  10.284647540  13.416909033
O           1.766499660   5.232881287  14.428659043
O           1.650417394  10.154748488  14.303015613
O           6.780980259   5.080995320  14.307730658
O           6.818378635  10.196544350  14.311916728
O           3.368773138   2.440449583  14.503103745
O           3.404400768   7.612176284  14.365478412
O           8.412268167   2.412382365  14.411776620
O           8.442048207   7.580737396  14.473109132
O           2.599023981   3.975342577  16.706741940
O           1.406691945   8.123219937  16.198922075
O           6.431453045   3.152875923  16.217047320
O           6.627341974   8.450624432  16.385978133
O           3.631167241   9.747225712  16.190958339
O           8.804517534   4.555934478  16.174596664
O           8.936738380   9.869319740  16.146178202
O        
                                                              
K_POINTS automatic
3  3  1   0  0  0                !to match 5x5x5
