&control
  calculation = 'relax'
  title = 'qe-bivo4'
  restart_mode= 'from_scratch'
  pseudo_dir = '/tigress/fhegner/SG15'
  outdir='./'
  prefix='surf2x2'
  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 = 144          ! 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 = 0.4            ! Mixing factor, how much new wavefunciton is mixed in
  conv_thr =  1.0d-8           ! use 1.0d-8 for relax & 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       -0.000192365   1.279549753   3.724362058
Bi       -0.000960287   6.397749539   3.724362086
Bi        5.117307488   1.279549787   3.724362072
Bi        5.116539371   6.397749423   3.724362037
Bi       -0.000576341   3.838649998   6.684859312
Bi       -0.001344432   8.956849413   6.684859369
Bi        5.116923325   3.838649827   6.684859244
Bi        5.116155482   8.956849560   6.684859132
Bi        2.558173465   3.838650773   9.535716609
Bi        2.557405555   8.956848624   9.535716622
Bi        7.675673752   3.838651097   9.535716577
Bi        7.674905599   8.956848645   9.535716509
Bi        2.558553603   1.279551228  12.524240286
Bi        2.557785492   6.397750775  12.524244087
Bi        7.676061646   1.279548906  12.524240659
Bi        7.675293524   6.397748880  12.524244014
Bi       -0.000192387   1.279549516  15.249768194
Bi       -0.000960658   6.397749244  15.249773206
Bi        5.117307245   1.279549519  15.249755518
Bi        5.116539217   6.397749340  15.249760563
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         2.558173398   3.838649738   3.704512896
V         2.557405329   8.956849441   3.704512914
V         7.675673528   3.838649792   3.704512937
V         7.674905339   8.956849455   3.704512879
V         2.558557280   1.279549825   6.693529531
V         2.557789284   6.397749709   6.693529768
V         7.676057802   1.279549879   6.693529636
V         7.675289586   6.397749645   6.693529812
V        -0.000192016   1.279549929   9.528567582
V        -0.000959990   6.397749796   9.528573044
V         5.117307710   1.279550075   9.528567354
V         5.116539418   6.397749674   9.528572536
V        -0.000578245   3.838664719  12.542810603
V        -0.001341599   8.956835035  12.542810282
V         5.116921417   3.838664786  12.542787005
V         5.116157637   8.956834751  12.542787132
V         2.558134912   3.838645678  15.283917380
V         2.557309170   8.956785051  15.283916898
V         7.675770803   3.838715724  15.283917531
V         7.674943494   8.956853338  15.283917631
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         3.263890279   2.506236054   2.811430502
O         1.852457149   5.171063382   2.811430328
O         3.263121999   7.624435777   2.811430498
O         1.851689024  10.289263271   2.811430486
O         8.381390008   2.506236026   2.811430463
O         6.969956962   5.171063410   2.811430443
O         8.380621760   7.624435731   2.811430497
O         6.969188932  10.289263214   2.811430319
O         3.820111847   4.510767771   4.643331954
O         1.296235039   3.166531927   4.643331717
O         3.819343932   9.628967642   4.643331793
O         1.295466952   8.284731562   4.643331596
O         8.937611760   4.510767630   4.643331837
O         6.413734867   3.166531733   4.643331783
O         8.936843531   9.628967565   4.643331755
O         6.412966534   8.284731581   4.643331647
O         3.818542872   1.977491893   5.762577288
O         3.817774860   7.095691691   5.762577034
O         8.936042543   1.977491724   5.762577428
O         8.935274335   7.095691381   5.762577069
O         1.298572418   0.581607740   5.762577405
O         1.297804158   5.699807780   5.762577394
O         6.416072182   0.581607903   5.762577486
O         6.415303834   5.699807629   5.762577443
O         3.290863800  -0.015335998   7.601552959
O         3.290095707   5.102863634   7.601553047
O         8.408363591  -0.015336023   7.601552957
O         8.407595371   5.102863744   7.601553131
O         1.826251830   2.574435661   7.601552882
O         1.825483849   7.692635783   7.601552899
O         6.943751473   2.574435884   7.601553078
O         6.942983540   7.692636047   7.601553067
O         4.381693631   2.577929762   8.622797622
O         4.380924748   7.696130688   8.622795991
O         9.499193157   2.577930036   8.622797257
O         9.498424331   7.696131122   8.622795903
O         0.735422172  -0.018830131   8.622797110
O         0.734654850   5.099368444   8.622795812
O         5.852921885  -0.018829610   8.622797420
O         5.852154627   5.099368722   8.622796030
O         3.859122405   0.580718049  10.457545320
O         3.858355202   5.698917854  10.457542658
O         8.976621453   0.580718089  10.457545498
O         8.975854679   5.698918058  10.457543165
O         1.257993940   1.978381774  10.457545168
O         1.257224728   7.096581523  10.457542941
O         6.375493544   1.978382049  10.457545342
O         6.374723949   7.096581640  10.457542820
O         3.876034010   3.160957972  11.594400882
O         3.875269200   8.279161011  11.594403043
O         8.993525789   3.160953582  11.594393888
O         8.992761421   8.279157228  11.594395572
O         1.240317872   4.516342296  11.594395597
O         1.239553473   9.634546152  11.594393498
O         6.357810253   4.516338540  11.594402821
O         6.357045518   9.634541785  11.594400911
O         0.763934277   2.522273631  13.432605577
O         0.763161587   7.640484721  13.432596128
O         5.881434864   2.522268899  13.432616333
O         5.880661921   7.640479797  13.432607338
O         4.352417138   5.155019840  13.432607256
O         4.351644098  10.273230630  13.432616455
O         9.469917347   5.155014952  13.432596494
O         9.469144694  10.273225823  13.432605655
O         1.724086836   5.157859713  14.383112791
O         1.723316464  10.276069538  14.383108655
O         6.841573292   5.157864670  14.383112848
O         6.840802844  10.276074037  14.383109368
O         3.392276055   2.519425000  14.383109634
O         3.391505455   7.637634441  14.383113370
O         8.509762297   2.519429700  14.383109921
O         8.508991917   7.637639054  14.383113541
O         1.411054752   3.071072480  16.221383974
O         1.410315501   8.189293987  16.221360885
O         6.528498839   3.071039414  16.221427453
O         6.527759652   8.189258947  16.221404145
O         3.705319434   4.606241626  16.221403876
O         3.704580762   9.724462500  16.221426066
O         8.822764015   4.606208093  16.221360408
O         8.822024673   9.724427623  16.221383785
                                                              
K_POINTS automatic
3  3  1   0  0  0                !to match 5x5x5
