&control
  calculation = 'relax'
  title = 'qe-bivo4'
  restart_mode= 'from_scratch'
  pseudo_dir = '/tigress/fhegner/QE-ONCV-PP'
  outdir='./'
  prefix='surf2x2'
  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 = 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'              
  !nosym=.false.                     
  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-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      2.5585579870        1.2795499560        0.9187153580  0  0  0
Bi      2.5577899032        6.3977497237        0.9187153580  0  0  0
Bi      7.6760578153        1.2795499560        0.9187153580  0  0  0
Bi      7.6752897315        6.3977497237        0.9187153580  0  0  0
Bi      -0.0001920210        1.2795499560        3.8161299230
Bi      -0.0009601048        6.3977497237        3.8161299230
Bi      5.1173078073        1.2795499560        3.8161299230
Bi      5.1165397235        6.3977497237        3.8161299230
Bi      -0.0005760940        3.8386498530        6.7315503110
Bi      -0.0013441778        8.9568496207        6.7315503110
Bi      5.1169237343        3.8386498530        6.7315503110
Bi      5.1161556505        8.9568496207        6.7315503110
Bi      2.5581738120        3.8386498360        9.5986478960
Bi      2.5574057282        8.9568496037        9.5986478960
Bi      7.6756736403        3.8386498360        9.5986478960
Bi      7.6749055565        8.9568496037        9.5986478960
Bi      2.5585578510        1.2795499630        12.5774158230
Bi      2.5577897672        6.3977497307        12.5774158230
Bi      7.6760576793        1.2795499630        12.5774158230
Bi      7.6752895955        6.3977497307        12.5774158230
Bi      -0.0001920520        1.2795500220        15.3040394570
Bi      -0.0009601358        6.3977497897        15.3040394570
Bi      5.1173077763        1.2795500220        15.3040394570
Bi      5.1165396925        6.3977497897        15.3040394570
V       -0.0005760630        3.8386497500        0.919028580  0  0  0
V       -0.0013441468        8.9568495177        0.919028580  0  0  0
V       5.1169237653        3.8386497500        0.9190285800  0  0  0
V       5.1161556815        8.9568495177        0.9190285800  0  0  0
V       2.5581738950        3.8386497500        3.8164432050
V       2.5574058112        8.9568495177        3.8164432050
V       7.6756737233        3.8386497500        3.8164432050
V       7.6749056395        8.9568495177        3.8164432050
V       2.5585578330        1.2795499620        6.7344799390
V       2.5577897492        6.3977497297        6.7344799390
V        7.6760576613        1.2795499620        6.7344799390
V        7.6752895775        6.3977497297        6.7344799390
V     -0.0001920460        1.2795499630        9.5902688350
V     -0.0009601298        6.3977497307        9.5902688350
V     5.1173077823        1.2795499630        9.5902688350
V     5.1165396985        6.3977497307        9.5902688350
V     -0.0005761050        3.8386498580        12.5946427490
V     -0.0013441888        8.9568496257        12.5946427490
V     5.1169237233        3.8386498580        12.5946427490
V     5.1161556395        8.9568496257        12.5946427490
V     2.5581737700        3.8386498500        15.3348494020
V     2.5574056862        8.9568496177        15.3348494020
V     7.6756735983        3.8386498500        15.3348494020
V     7.6749055145        8.9568496177        15.3348494020
O      3.8412382600        3.1226649280        0.0000000000  0  0  0 
O      1.2751091720        4.5546350480        0.0000000000  0  0  0
O      3.8404701762        8.2408646957        0.0000000000  0  0  0
O      1.2743410882        9.6728348157        0.0000000000  0  0  0
O      8.9587380883        3.1226649280        0.0000000000  0  0  0
O      6.3926090003        4.5546350480        0.0000000000  0  0  0
O      8.9579700045        8.2408646957        0.0000000000  0  0  0
O      6.3918409165        9.6728348157        0.0000000000  0  0  0
O      4.4007935520        5.1145658490        1.8377438780  0  0  0
O      0.7155536410        2.5627338890        1.8377438780  0  0  0
O      4.4000254682        10.2327656167        1.837743878  0  0  0
O      0.7147855572        7.6809336567        1.8377438780  0  0  0
O      9.5182933803        5.1145658490        1.8377438780  0  0  0
O      5.8330534693        2.5627338890        1.8377438780  0  0  0
O      9.5175252965        10.2327656167        1.837743878  0  0  0
O      5.8322853855        7.6809336567        1.8377438780  0  0  0
O      3.2742011550        2.5627851490        2.8977277280
O      1.8421463970        5.1145148280        2.8977277280
O      3.2734330712        7.6809849167        2.8977277280
O     1.8413783132        10.2327145957        2.8977277280
O     8.3917009833        2.5627851490        2.8977277280
O     6.9596462253        5.1145148280        2.8977277280
O     8.3909328995        7.6809849167        2.8977277280
O     6.9588781415        10.2327145957        2.8977277280
O     3.8340125080        4.5546860690        4.7354717250
O     1.2823350430        3.1226136680        4.7354717250
O     3.8332444242        9.6728858367        4.7354717250
O     1.2815669592        8.2408134357        4.7354717250
O     8.9515123363        4.5546860690        4.7354717250
O     6.3998348713        3.1226136680        4.7354717250
O     8.9507442525        9.6728858367        4.7354717250
O     6.3990667875        8.2408134357        4.7354717250
O     3.8243647430        1.9906036550        5.8086381090
O     3.8235966592        7.1088034227        5.8086381090
O     8.9418645713        1.9906036550        5.8086381090
O     8.9410964875        7.1088034227        5.8086381090
O     1.2927508280        0.5684963330        5.8086381510
O     1.2919827442        5.6866961007        5.8086381510
O     6.4102506563        0.5684963330        5.8086381510
O     6.4094825725        5.6866961007        5.8086381510
O     3.2838443600        -0.0023380500        7.6500261840
O     3.2830762762        5.1158617177        7.6500261840
O     8.4013441883        -0.0023380500        7.6500261840
O     8.4005761045        5.1158617177        7.6500261840
O     1.8332713550        2.5614379730        7.6500262290
O     1.8325032712        7.6796377407        7.6500262290
O     6.9507711833        2.5614379730        7.6500262290
O     6.9500030995        7.6796377407        7.6500262290
O     4.3828289840        2.5708032960        8.6833224810
O     4.3820609002        7.6890030637        8.6833224810
O     9.5003288123        2.5708032960        8.6833224810
O     9.4995607285        7.6890030637        8.6833224810
O      0.7342867570        -0.0117033790        8.6833224820
O      0.7335186732        5.1064963887        8.6833224820
O      5.8517865853        -0.0117033790        8.6833224820
O      5.8510185015        5.1064963887        8.6833224820
O      3.8561164410        0.5777062260        10.5169060290
O      3.8553483572        5.6959059937        10.5169060290
O      8.9736162693        0.5777062260        10.5169060290
O      8.9728481855        5.6959059937        10.5169060290
O      1.2609992900        1.9813937160        10.5169060350
O      1.2602312062        7.0995934837        10.5169060350
O      6.3784991183        1.9813937160        10.5169060350
O      6.3777310345        7.0995934837        10.5169060350
O      3.8766042430        3.1605333250        11.6454791190
O      3.8758361592        8.2787330927        11.6454791190
O      8.9941040713        3.1605333250        11.6454791190
O      8.9933359875        8.2787330927        11.6454791190
O      1.2397433810        4.5167663910        11.6454791260
O      1.2389752972        9.6349661587        11.6454791260
O      6.3572432093        4.5167663910        11.6454791260
O      6.3564751255        9.6349661587        11.6454791260
O      0.7619901500        2.5257175540        13.4844119800
O      0.7612220662        7.6439173217        13.4844119800
O      5.8794899783        2.5257175540        13.4844119800
O      5.8787218945        7.6439173217        13.4844119800
O      4.3543574660        5.1515821550        13.4844119880
O      4.3535893822        10.2697819227        13.4844119880
O      9.4718572943        5.1515821550        13.4844119880
O      9.4710892105        10.2697819227        13.4844119880
O      1.7239486770        5.1551045820        14.4380170980
O      1.7231805932        10.2733043497        14.4380170980
O      6.8414485053        5.1551045820        14.4380170980
O      6.8406804215        10.2733043497        14.4380170980
O      3.3923989310        2.5221951680        14.4380170990
O      3.3916308472        7.6403949357        14.4380170990
O      8.5098987593        2.5221951680        14.4380170990
O      8.5091306755        7.6403949357        14.4380170990
O      1.4128659050        3.0701026390        16.2740448700
O      1.4120978212        8.1883024067        16.2740448700
O      6.5303657333        3.0701026390        16.2740448700
O      6.5295976495        8.1883024067        16.2740448700
O      3.7034816240        4.6071970780        16.2740449370
O      3.7027135402        9.7253968457        16.2740449370
O      8.8209814523        4.6071970780        16.2740449370
O      8.8202133685        9.7253968457        16.2740449370
                                                              
K_POINTS automatic
3  3  1   0  0  0                !to match 5x5x5
