&control
  calculation = 'scf'
  title = 'qe-bivo4'
  restart_mode= 'from_scratch'
  pseudo_dir = '/tigress/fhegner/QE-ONCV-PP'
  outdir='./'
  prefix='supercell2x2x2'
  nstep = 200
  verbosity='high'
  !disk_io='none'
  wf_collect = .true.
  !forc_conv_thr=1.0d-4    ! smaller threshold for force convergence
/
&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)=0.01  nosym=.false.                     
/
&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-8
  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   -0.000579120   3.838648955   1.978293256
Bi   -0.001345468   8.956848575   1.978276960
Bi    5.116925342   3.838645692   1.978277058
Bi    5.116153024   8.956853834   1.978247983
Bi    2.558175139   3.838646556   4.874071681
Bi    2.557411758   8.956846374   4.874065326
Bi    7.675673240   3.838646519   4.874078033
Bi    7.674907921   8.956845625   4.874069062
Bi    2.558553044   1.279550766   7.770336731
Bi    2.557786724   6.397748999   7.770337278
Bi    7.676058424   1.279551948   7.770335137
Bi    7.675286233   6.397754206   7.770346001
Bi   -0.000189490   1.279547913  10.669094345
Bi   -0.000961058   6.397751217  10.669090405
Bi    5.117314331   1.279547756  10.669103090
Bi    5.116537288   6.397748268  10.669106104
Bi   -0.000569501   3.838652993  13.566123476
Bi   -0.001348172   8.956844881  13.566121488
Bi    5.116917827   3.838643931  13.566090711
Bi    5.116161503   8.956857673  13.566097628
Bi    2.558180536   3.838648616  16.461917296
Bi    2.557410662   8.956854265  16.461926973
Bi    7.675671559   3.838658877  16.461914557
Bi    7.674905020   8.956845646  16.461919093
Bi    2.558559838   1.279553127  19.358189841
Bi    2.557787521   6.397740359  19.358186034
Bi    7.676064219   1.279552283  19.358175002
Bi    7.675283221   6.397758394  19.358201473
Bi   -0.000188943   1.279548338  22.256935508
Bi   -0.000964852   6.397740323  22.256935442
Bi    5.117314972   1.279554382  22.256952044
Bi    5.116536897   6.397735699  22.256954945
V     2.558551052   1.279551656   1.979612720
V     2.557784048   6.397744095   1.979615291
V     7.676064791   1.279555179   1.979615495
V     7.675294823   6.397749455   1.979617606
V    -0.000191315   1.279549017   4.873380332
V    -0.000961798   6.397745856   4.873380598
V     5.117309411   1.279549053   4.873380367
V     5.116541317   6.397748525   4.873376677
V    -0.000579111   3.838648398   7.769160429
V    -0.001344941   8.956853061   7.769160539
V     5.116923794   3.838647777   7.769162843
V     5.116156272   8.956853669   7.769163272
V     2.558166717   3.838644673  10.669843829
V     2.557401123   8.956849768  10.669846499
V     7.675681776   3.838648669  10.669846911
V     7.674910788   8.956855229  10.669847390
V     2.558552127   1.279549066  13.567457446
V     2.557786694   6.397748173  13.567457453
V     7.676066771   1.279557739  13.567460651
V     7.675291239   6.397744912  13.567455521
V    -0.000190462   1.279554602  16.461219097
V    -0.000959670   6.397746618  16.461220877
V     5.117309049   1.279555356  16.461217010
V     5.116539435   6.397746530  16.461216277
V    -0.000576792   3.838648692  19.357003538
V    -0.001345172   8.956851681  19.357003996
V     5.116927432   3.838646423  19.357001946
V     5.116156426   8.956854787  19.357004152
V     2.558166110   3.838642565  22.257685230
V     2.557396832   8.956846469  22.257682127
V     7.675681320   3.838646690  22.257682993
V     7.674909101   8.956855099  22.257683086
O     3.832567091   4.558238233   0.000596178
O     1.283776238   3.119063119   0.000589916
O     3.831798757   9.676437515   0.000594361
O     1.283004465   8.237262671   0.000588379
O     8.950068549   4.558235767   0.000590443
O     6.401277929   3.119060464   0.000593521
O     8.949300100   9.676438112   0.000589919
O     6.400505822   8.237262026   0.000592165
O     1.284124114   0.561367895   1.060240013
O     3.832990340   1.997732439   1.060238976
O     1.283355719   5.679570725   1.060242968
O     3.832222240   7.115932077   1.060235702
O     6.401622175   0.561367719   1.060238762
O     8.950491983   1.997730989   1.060243809
O     6.400852677   5.679568160   1.060242396
O     8.949723498   7.115930216   1.060241524
O     1.839916281   2.553646383   2.899370730
O     3.277204745   0.005451940   2.899367166
O     1.839147664   7.671846376   2.899369178
O     3.276436019   5.123655420   2.899372876
O     6.957413964   2.553646188   2.899372401
O     8.394701873   0.005455159   2.899370226
O     6.956643220   7.671846728   2.899370419
O     8.393931791   5.123657497   2.899373244
O     0.718052617   0.005362353   3.953529860
O     4.399068699   2.553735636   3.953528404
O     0.717284038   5.123566934   3.953531744
O     4.398300527   7.671938099   3.953524676
O     5.835544803   0.005360253   3.953528096
O     9.516566976   2.553732551   3.953533335
O     5.834777378   5.123562383   3.953528423
O     9.515798139   7.671932593   3.953530617
O     1.274152461   1.997580377   5.793045931
O     3.842967218   0.561519104   5.793047889
O     1.273387633   7.115778216   5.793044921
O     3.842200602   5.679722396   5.793047462
O     6.391646472   1.997577753   5.793049720
O     8.960462608   0.561519785   5.793044590
O     6.390880217   7.115778357   5.793048618
O     8.959695214   5.679721611   5.793047528
O     3.842734417   3.119232112   6.849953762
O     1.273618124   4.558071668   6.849955178
O     3.841968024   8.237428912   6.849952000
O     1.272849987   9.676270035   6.849952946
O     8.960225412   3.119230707   6.849955890
O     6.391110446   4.558070830   6.849955075
O     8.959460912   8.237428274   6.849954195
O     6.390342308   9.676268035   6.849952744
O     4.398207634   5.113253661   8.687539512
O     0.718140480   2.564052492   8.687535433
O     4.397440779  10.231454338   8.687535236
O     0.717375197   7.682248155   8.687532902
O     9.515704901   5.113250810   8.687536799
O     5.835637023   2.564047571   8.687536658
O     9.514940363  10.231449961   8.687532164
O     5.834870083   7.682246440   8.687537480
O     3.277299665   2.563975678   9.751785516
O     1.839047278   5.113326842   9.751784891
O     3.276534264   7.682171466   9.751789711
O     1.838282419  10.231523666   9.751789968
O     8.394798977   2.563975679   9.751787856
O     6.956545897   5.113325669   9.751787015
O     8.394030454   7.682175348   9.751791196
O     6.955777835  10.231524748   9.751791489
O     3.832572291   4.558240991  11.588426424
O     1.283773851   3.119063258  11.588421729
O     3.831809145   9.676438596  11.588426753
O     1.283006138   8.237260057  11.588425515
O     8.950075661   4.558239003  11.588424673
O     6.401271673   3.119060313  11.588424325
O     8.949305986   9.676437008  11.588426573
O     6.400505171   8.237259091  11.588430568
O     1.284124830   0.561367259  12.648080005
O     3.832989133   1.997726810  12.648077709
O     1.283358699   5.679574850  12.648080230
O     3.832227118   7.115934282  12.648075879
O     6.401628044   0.561370777  12.648079270
O     8.950492381   1.997730336  12.648084440
O     6.400850870   5.679567619  12.648076512
O     8.949720993   7.115927284  12.648079173
O     1.839917600   2.553646264  14.487206624
O     3.277206156   0.005448168  14.487210211
O     1.839148032   7.671847263  14.487211776
O     3.276435931   5.123657246  14.487207409
O     6.957411163   2.553646880  14.487208454
O     8.394701312   0.005448293  14.487209820
O     6.956641777   7.671844608  14.487208793
O     8.393930930   5.123656698  14.487207945
O     0.718052284   0.005362279  15.541371936
O     4.399069244   2.553738258  15.541368176
O     0.717282116   5.123567952  15.541371668
O     4.398302413   7.671940632  15.541365482
O     5.835547424   0.005359239  15.541367414
O     9.516567509   2.553734993  15.541371550
O     5.834776062   5.123564750  15.541366310
O     9.515795580   7.671934822  15.541369011
O     1.274150280   1.997579964  17.380885595
O     3.842973182   0.561520987  17.380891324
O     1.273385716   7.115779871  17.380889418
O     3.842199288   5.679722715  17.380888130
O     6.391645690   1.997580197  17.380888028
O     8.960463101   0.561519798  17.380886036
O     6.390876184   7.115778136  17.380890231
O     8.959697888   5.679724428  17.380887898
O     3.842737606   3.119230032  18.437795820
O     1.273618159   4.558071465  18.437800395
O     3.841969712   8.237430673  18.437796013
O     1.272850688   9.676270933  18.437799975
O     8.960229735   3.119231068  18.437799582
O     6.391114405   4.558069136  18.437798354
O     8.959458516   8.237430258  18.437799931
O     6.390345765   9.676269997  18.437794789
O     4.398208799   5.113250771  20.275381871
O     0.718141124   2.564049995  20.275380287
O     4.397442507  10.231454961  20.275379229
O     0.717371911   7.682249710  20.275377907
O     9.515702177   5.113250295  20.275383152
O     5.835640106   2.564045107  20.275383038
O     9.514936982  10.231451816  20.275376851
O     5.834870902   7.682251499  20.275383033
O     3.277300948   2.563972010  21.339628270
O     1.839044646   5.113319664  21.339624504
O     3.276532124   7.682172508  21.339629818
O     1.838280604  10.231522235  21.339625574
O     8.394800739   2.563973413  21.339626778
O     6.956544730   5.113324617  21.339626359
O     8.394031217   7.682177231  21.339626453
O     6.955777130  10.231525545  21.339628192

K_POINTS automatic
3  3  2   0  0  0                !to match 5x5x5
