&control
  calculation = 'relax'
  title = 'qe-bivo4'
  restart_mode= 'from_scratch'
  pseudo_dir = '/tigress/fhegner/QE-ONCV-PP'
  outdir='./'
  prefix='vac'
  nstep = 200
  !verbosity='high'
  disk_io = 'none' 
  !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)=0.005
  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      2.558557893   1.279549942   0.918715345  0  0  0
Bi      2.557789809   6.397749710   0.918715345  0  0  0
Bi      7.676057722   1.279549942   0.918715345  0  0  0
Bi      7.675289638   6.397749710   0.918715345  0  0  0
Bi     10.235971624   1.279385391   3.730649720
Bi      0.003194324   6.391049371   3.726592797
Bi      5.118453362   1.276987292   3.722447693
Bi      5.118748558   6.396445278   3.726035857
Bi      0.013093147   3.835276358   6.696650950
Bi      0.001768120   8.945430851   6.663264198
Bi      5.132398574   3.830076593   6.668415509
Bi      5.142787528   8.953000783   6.686626388
Bi      2.616204730   3.861804044   9.533350577
Bi      2.573067336   8.964909320   9.499347764
Bi      7.657371014   3.774318435   9.577588579
Bi      7.688375087   8.928204674   9.549030862
Bi      2.546037781   1.256839363  12.364885033
Bi      2.628936333   6.479211087  12.416786737
Bi      7.677783826   1.321143705  12.496191324
Bi      7.731154573   6.392018017  12.492771345
Bi     10.003744454   0.986066607  15.342609265
Bi     -0.008730687   6.408847602  15.239826014
Bi      5.057763132   1.312098169  15.218292170
Bi      5.123953804   6.406915355  15.126008557
V      -0.000576063   3.838649826   0.919028596  0  0  0
V      -0.001344147   8.956849593   0.919028596  0  0  0
V       5.116923766   3.838649826   0.919028596  0  0  0
V       5.116155682   8.956849593   0.919028596  0  0  0
V       2.561655199   3.833677413   3.707487305
V       2.553837127   8.954439151   3.709184783
V       7.683984562   3.839299365   3.703824089
V       7.682006499   8.955560137   3.707306365
V       2.553845164   1.270329217   6.675842475
V       2.562096436   6.398293663   6.684991820
V       7.691836855   1.268039408   6.696517315
V       7.695879962   6.381634953   6.707885573
V      10.232157545   1.272704102   9.552891086
V       0.074560867   6.349701280   9.611491292
V       5.112280841   1.259567942   9.540965290
V       5.150652188   6.389749055   9.508545312
V      -0.046547324   4.080380490  12.191689962
V       0.038920844   8.965085120  12.519451914
V       5.124871632   3.850397464  12.489345819
V       5.109435529   8.974983937  12.631260719
V       1.852683867   3.457070165  14.768972427
V       2.594094897   9.078517460  15.273904772
V       7.684133117   3.861314491  15.288858624
V       7.528252281   8.833478637  15.310585375
O       3.841238482   3.122716034   0.000000000 0  0  0 
O       1.275109205   4.554686120   0.000000000 0  0  0
O       3.840470398   8.240916107   0.000000000 0  0  0
O       1.274341121   9.672885583   0.000000000 0  0  0
O       8.958738311   3.122716034   0.000000000 0  0  0
O       6.392609033   4.554686120   0.000000000 0  0  0
O       8.957970227   8.240916107   0.000000000 0  0  0
O       6.391840950   9.672885583   0.000000000 0  0  0
O       4.400793909   5.114617043   1.837743883 0  0  0
O       0.715553625   2.562785111   1.837743883 0  0  0
O       4.400025826  10.232816811   1.837743883 0  0  0
O       0.714785542   7.680984879   1.837743883 0  0  0
O       9.518294043   5.114617043   1.837743883 0  0  0
O       5.833053301   2.562785111   1.837743883 0  0  0
O       9.517525959  10.232816811   1.837743883 0  0  0
O       5.832285217   7.680984879   1.837743883 0  0  0
O       3.261979243   2.503326746   2.810617060
O       1.857327608   5.163903817   2.813743758
O       3.257280659   7.622593551   2.816364520
O       1.856986267   0.047603178   2.812002172
O       8.382447999   2.507199877   2.809697113
O       6.978215553   5.172983481   2.814909266
O       8.380507232   7.626434545   2.812425260
O       6.981665807   0.052229992   2.816812123
O       3.830190573   4.502081514   4.637067344
O       1.301747152   3.162570009   4.649469689
O       3.816228654   9.623903015   4.639281588
O       1.282141269   8.291725456   4.650696552
O       8.947868415   4.497907154   4.646221907
O       6.423140185   3.167411106   4.640083562
O       8.948760893   9.614578350   4.653746298
O       6.420806765   8.285039468   4.641112726
O       3.806322127   1.969380683   5.739341393
O       3.813567760   7.095794090   5.747096077
O       8.959992116   1.966131292   5.774310382
O       8.962131037   7.072471484   5.775061067
O       1.268627392   0.562597407   5.770397929
O       1.302977106   5.697496835   5.757197183
O       6.423267155   0.582055170   5.765460910
O       6.422038458   5.702490416   5.776670689
O       3.290010769  10.211771490   7.571395642
O       3.302291893   5.095318875   7.569712641
O       8.403340917  10.206366260   7.612869768
O       8.414605877   5.091350318   7.615502721
O       1.834778806   2.550634845   7.601930801
O       1.824036100   7.695363791   7.592683823
O       6.963217783   2.553237250   7.604205048
O       6.978244388   7.695147692   7.606303156
O       4.424937125   2.531176526   8.597147169
O       4.407712520   7.663381372   8.593994709
O       9.494467917   2.544211271   8.633441854
O       9.471248441   7.577850211   8.733230787
O       0.739273472  10.217035525   8.655665503
O       0.794452986   5.107377206   8.628723125
O       5.816676850  10.176631870   8.653706344
O       5.833405143   5.076361158   8.607884337
O       3.797800761   0.599262836  10.478926197
O       3.875925796   5.733156676  10.471154457
O       8.995396890   0.560158338  10.493180125
O       9.237779468   5.446190275  10.688623727
O       1.220530699   2.051100447  10.493527725
O       1.362428805   7.135085660  10.457302703
O       6.417008836   1.940161207  10.445331804
O       6.451752234   7.069398807  10.395395535
O       3.902559669   3.118297301  11.545322873
O       3.924220173   8.294584394  11.608710330
O       8.870945113   3.067883610  11.613323907
O       9.048174006   8.227736558  11.579405347
O       1.462598885   4.618853584  11.519267566
O       1.311165234   9.671234713  11.573187482
O       6.369746738   4.517918046  11.528792653
O       6.329197343   9.592525289  11.645576193
O       0.807606527   2.855346184  13.461803307
O       0.791143423   7.703193839  13.459126483
O       5.887608813   2.572017255  13.433757442
O       5.909606624   7.593085631  13.450109668
O       4.349052414   5.185707334  13.338357251
O       4.313489931   0.146599008  13.398095422
O       9.575206438   5.296639842  13.392077773
O       9.449602727   0.035631873  13.410463929
O       1.678382154  10.332113922  14.392985701
O       6.886505046   5.165674993  14.334888917
O       6.725671553  -0.110080169  14.420525937
O       3.364653722   2.664111180  14.458485387
O       3.499392789   7.823626991  14.357757696
O       8.448951951   2.412344497  14.505783787
O       8.459697767   7.652197567  14.392457900
O       1.194967301   2.848014850  16.153458667
O       1.504562497   8.292277004  16.238727043
O       6.501741792   3.271661028  16.284446045
O       6.387342875   7.974016903  16.215268518
O       1.875830043   5.196099080  14.740357361
O       3.724469401   9.930097526  16.207373033
O       8.878187517   4.652945555  16.166172136
O       8.650299609   9.604051981  16.309058329
                                                              
K_POINTS gamma
