&control
  calculation = 'scf'
  title = 'qe-bivo4'
  restart_mode= 'from_scratch'
  pseudo_dir = '/tigress/fhegner/SG15'
  outdir='./'
  prefix='bulk-u-pbesol'
  nstep = 200
  verbosity='high'
  wf_collect = .true.
/
&system
  ibrav=0            ! no Bravais lattice specified
  nat = 192          ! 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
  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    -0.000577965   3.838648793   1.978374198
Bi    -0.001344544   8.956848847   1.978358871
Bi     5.116924550   3.838646036   1.978363666
Bi     5.116152629   8.956853339   1.978337626
Bi     2.558177664   3.838646929   4.874031516
Bi     2.557413466   8.956846889   4.874025500
Bi     7.675670836   3.838647501   4.874037457
Bi     7.674904504   8.956846230   4.874028910
Bi     2.558556437   1.279550241   7.770283847
Bi     2.557789635   6.397749311   7.770283768
Bi     7.676056017   1.279551439   7.770282007
Bi     7.675283998   6.397753834   7.770290480
Bi    -0.000188978   1.279548398  10.669132300
Bi    -0.000959340   6.397750815  10.669129505
Bi     5.117311857   1.279548110  10.669135692
Bi     5.116536252   6.397748552  10.669139659
Bi    -0.000569308   3.838652754  13.566203315
Bi    -0.001346160   8.956845671  13.566202752
Bi     5.116917890   3.838644696  13.566178844
Bi     5.116159115   8.956856112  13.566184853
Bi     2.558182516   3.838648682  16.461872160
Bi     2.557412738   8.956853401  16.461881023
Bi     7.675669070   3.838658014  16.461870221
Bi     7.674902407   8.956846241  16.461875199
Bi     2.558562259   1.279551401  19.358133178
Bi     2.557790325   6.397743352  19.358129362
Bi     7.676061106   1.279550920  19.358120090
Bi     7.675281449   6.397758172  19.358141751
Bi    -0.000188838   1.279547653  22.256971899
Bi    -0.000963171   6.397742880  22.256972731
Bi     5.117313098   1.279552829  22.256982139
Bi     5.116535676   6.397738622  22.256986203
V      2.558553156   1.279550663   1.979602553
V      2.557786003   6.397746592   1.979604347
V      7.676062439   1.279552623   1.979604826
V      7.675292698   6.397749800   1.979606126
V     -0.000190774   1.279548381   4.873364792
V     -0.000960698   6.397747363   4.873365605
V      5.117308758   1.279548444   4.873364412
V      5.116540086   6.397749363   4.873361676
V     -0.000578004   3.838648546   7.769144570
V     -0.001343771   8.956852511   7.769143604
V      5.116922676   3.838647924   7.769146978
V      5.116155248   8.956853250   7.769146432
V      2.558168610   3.838646353  10.669824176
V      2.557403213   8.956850662  10.669827415
V      7.675679189   3.838648293  10.669826836
V      7.674909250   8.956853706  10.669828331
V      2.558554178   1.279548310  13.567443629
V      2.557788532   6.397750177  13.567443247
V      7.676064519   1.279555011  13.567446533
V      7.675289430   6.397746225  13.567441538
V     -0.000190574   1.279552630  16.461203542
V     -0.000958440   6.397748330  16.461205362
V      5.117308757   1.279553195  16.461201647
V      5.116538387   6.397748784  16.461200930
V     -0.000576661   3.838648934  19.356989541
V     -0.001343945   8.956851737  19.356989295
V      5.116926325   3.838646405  19.356988463
V      5.116156229   8.956854288  19.356989607
V      2.558168240   3.838644177  22.257666442
V      2.557399805   8.956848007  22.257664129
V      7.675678615   3.838646222  22.257664397
V      7.674907180   8.956853934  22.257664447
O      3.833660078   4.558963220   0.000941671
O      1.282682398   3.118336844   0.000936675
O      3.832892793   9.677163748   0.000940431
O      1.281909419   8.236535505   0.000935050
O      8.951161813   4.558961558   0.000936764
O      6.400186228   3.118335809   0.000938948
O      8.950394018   9.677164388   0.000936598
O      6.399412660   8.236535692   0.000938418
O      1.283055984   0.560600555   1.059944216
O      3.834057951   1.998500105   1.059942732
O      1.282288127   5.678802242   1.059947187
O      3.833288752   7.116698416   1.059940420
O      6.400555977   0.560601215   1.059943127
O      8.951559309   1.998499056   1.059947550
O      6.399786808   5.678801069   1.059946527
O      8.950789548   7.116697044   1.059946015
O      1.839084288   2.554782421   2.899673743
O      3.278034093   0.004317259   2.899669754
O      1.838316740   7.672981063   2.899671496
O      3.277265891   5.122519918   2.899674793
O      6.956584057   2.554781542   2.899674950
O      8.395532438   0.004319760   2.899673087
O      6.955814531   7.672980806   2.899672368
O      8.394762742   5.122521807   2.899675854
O      0.718899279   0.004226920   3.953225193
O      4.398220602   2.554871230   3.953224196
O      0.718130347   5.122430409   3.953226827
O      4.397453103   7.673071965   3.953221590
O      5.836393737   0.004225372   3.953223953
O      9.515719243   2.554869531   3.953227728
O      5.835626086   5.122426997   3.953224496
O      9.514950954   7.673068220   3.953226174
O      1.275264912   1.998385816   5.793372572
O      3.841852766   0.560713546   5.793373392
O      1.274498903   7.116583563   5.793371062
O      3.841086825   5.678916796   5.793372545
O      6.392761835   1.998384133   5.793375394
O      8.959350113   0.560713909   5.793371399
O      6.391994256   7.116583939   5.793373320
O      8.958583048   5.678915548   5.793373797
O      3.841628666   3.118465973   6.849614841
O      1.274720611   4.558836513   6.849616267
O      3.840862291   8.236663553   6.849613387
O      1.273952793   9.677034919   6.849614009
O      8.959122361   3.118465097   6.849617087
O      6.392217010   4.558836823   6.849615927
O      8.958357261   8.236663218   6.849615232
O      6.391448707   9.677034153   6.849613815
O      4.397472489   5.114320657   8.687816866
O      0.718873983   2.562985255   8.687812635
O      4.396705619  10.232520996   8.687812851
O      0.718108617   7.681180984   8.687811050
O      9.514970775   5.114318337   8.687814463
O      5.836373043   2.562980079   8.687814317
O      9.514205723  10.232517450   8.687810641
O      5.835605938   7.681179405   8.687815537
O      3.278004959   2.562913850   9.751493451
O      1.838341202   5.114388664   9.751492510
O      3.277238783   7.681110156   9.751496934
O      1.837576045  10.232585464   9.751497301
O      8.395504251   2.562914749   9.751496157
O      6.955842167   5.114386409   9.751495376
O      8.394736015   7.681113971   9.751498087
O      6.955073855  10.232585770   9.751499193
O      3.833664693   4.558965421  11.588771444
O      1.282680527   3.118337226  11.588767300
O      3.832901097   9.677163327  11.588771426
O      1.281913146   8.236534882  11.588770536
O      8.951166944   4.558963782  11.588769419
O      6.400181314   3.118336148  11.588768978
O      8.950397825   9.677162262  11.588771221
O      6.399414568   8.236535122  11.588774807
O      1.283057145   0.560599625  12.647784065
O      3.834056807   1.998494682  12.647781097
O      1.282291220   5.678806519  12.647784393
O      3.833292983   7.116700990  12.647780525
O      6.400561921   0.560604001  12.647782600
O      8.951559546   1.998498159  12.647788022
O      6.399786212   5.678800748  12.647781174
O      8.950786750   7.116694730  12.647783819
O      1.839085255   2.554783438  14.487511503
O      3.278035587   0.004313521  14.487513594
O      1.838316692   7.672983051  14.487515260
O      3.277266068   5.122520458  14.487511187
O      6.956581687   2.554783218  14.487512758
O      8.395532359   0.004313315  14.487513726
O      6.955813208   7.672979032  14.487511399
O      8.394762034   5.122520117  14.487511899
O      0.718898944   0.004227659  15.541067475
O      4.398220377   2.554873636  15.541064148
O      0.718129110   5.122432112  15.541067789
O      4.397454174   7.673074600  15.541062804
O      5.836396398   0.004225095  15.541063862
O      9.515719396   2.554871354  15.541066424
O      5.835625386   5.122429053  15.541062870
O      9.514949148   7.673069677  15.541065807
O      1.275263555   1.998385927  17.381212710
O      3.841858098   0.560715650  17.381216650
O      1.274496621   7.116584714  17.381215129
O      3.841084878   5.678916543  17.381213716
O      6.392761705   1.998387009  17.381214018
O      8.959350553   0.560714477  17.381212644
O      6.391991176   7.116583576  17.381215644
O      8.958585343   5.678918295  17.381214267
O      3.841632312   3.118464809  18.437457596
O      1.274720636   4.558835832  18.437462222
O      3.840862634   8.236664017  18.437457431
O      1.273954177   9.677036295  18.437460980
O      8.959127222   3.118466172  18.437460808
O      6.392220299   4.558835039  18.437459754
O      8.958354614   8.236664498  18.437460908
O      6.391452701   9.677036277  18.437455956
O      4.397473892   5.114316536  20.275658448
O      0.718874339   2.562984668  20.275656229
O      4.396706519  10.232522233  20.275656391
O      0.718106092   7.681181897  20.275655411
O      9.514969011   5.114315802  20.275659126
O      5.836375077   2.562980124  20.275658787
O      9.514203211  10.232518581  20.275654146
O      5.835606711   7.681183395  20.275660460
O      3.278006150   2.562909970  21.339335689
O      1.838338846   5.114382494  21.339331551
O      3.277238124   7.681108013  21.339335935
O      1.837573456  10.232586120  21.339331728
O      8.395506360   2.562911781  21.339334187
O      6.955840142   5.114386359  21.339334197
O      8.394737825   7.681113029  21.339332973
O       6.955072173  10.232588733  21.339334934

K_POINTS automatic
3 3 1   0 0 0        
