&control
  calculation = 'relax'
  title = 'qe-bivo4'
  restart_mode= 'from_scratch'
  pseudo_dir = '/tigress/fhegner/SG15'
  outdir='./'
  prefix='bulk-vac-O2'
  nstep = 200
  max_seconds = 83000
  !verbosity='high'
  disk_io='none'
  !wf_collect = .true.
/
&system
  ibrav=0            ! no Bravais lattice specified
  nat = 191          ! 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
 !nosym=.false.                     
/
&electrons
  startingpot='file'
  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-7
  conv_thr =  1.0d-6
  electron_maxstep = 300
  !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    -0.003311648   3.836479511   1.983984113
Bi    -0.001212538   8.959604087   1.976000578
Bi     5.119663400   3.834047084   1.982602493
Bi     5.112998933   8.959075455   1.979153939
Bi     2.557598787   3.837646041   4.877042082
Bi     2.557484009   8.957317778   4.876988073
Bi     7.675650074   3.839046254   4.877202629
Bi     7.675451803   8.957078257   4.876782738
Bi     2.558596031   1.279506905   7.773847567
Bi     2.557713365   6.397796482   7.773554963
Bi     7.676095219   1.279553043   7.773690730
Bi     7.675358194   6.397745927   7.773604057
Bi    -0.000150411   1.279416258  10.671704981
Bi    -0.000770388   6.397746073  10.671303255
Bi     5.117314824   1.279480107  10.671432325
Bi     5.116384792   6.397946584  10.671510762
Bi    -0.000158556   3.839246155  13.569499097
Bi    -0.001726646   8.955411001  13.570818463
Bi     5.117687922   3.839205192  13.567880034
Bi     5.115511899   8.957037105  13.568213422
Bi     2.557718074   3.835742481  16.463641790
Bi     2.557803233   8.957141830  16.470611985
Bi     7.679335482   3.847182568  16.465382781
Bi     7.679328167   8.953443908  16.463130552
Bi     2.549505364   1.275987079  19.348381617
Bi     2.596047216   6.370315710  19.348661771
Bi     7.674220035   1.281424142  19.358326411
Bi     7.685694673   6.398319910  19.345589699
Bi    -0.005518789   1.271129304  22.244841631
Bi     0.001562043   6.402963205  22.251131484
Bi     5.124172051   1.276100979  22.254444085
Bi     5.117257398   6.426208114  22.280310965
V      2.558183925   1.279372259   1.978396977
V      2.559608216   6.396645411   1.976801857
V      7.677260330   1.279619083   1.979293852
V      7.671374677   6.397690770   1.972089317
V      0.000026691   1.279416701   4.873424007
V     -0.001101623   6.398058375   4.873631967
V      5.117428821   1.279273214   4.873740091
V      5.116591412   6.397697244   4.873618257
V     -0.000552194   3.838666156   7.769564694
V     -0.001296537   8.956842457   7.769600249
V      5.116896177   3.838654718   7.769583226
V      5.116185703   8.956815915   7.769605380
V      2.558188772   3.838663493  10.668962927
V      2.557364416   8.956791717  10.669015300
V      7.675752274   3.838667776  10.668937473
V      7.674958939   8.956906630  10.668917062
V      2.558474481   1.279541074  13.566006628
V      2.557640441   6.397970073  13.567116408
V      7.675948669   1.280151080  13.566386230
V      7.675481605   6.397129509  13.566951040
V     -0.001422224   1.278842582  16.462480518
V      0.006630514   6.397568325  16.469754120
V      5.120596381   1.276653218  16.454494926
V      5.121601815   6.398454358  16.453898379
V     -0.000684426   3.837793559  19.358025462
V     -0.000056549   8.953639186  19.362282153
V      5.153878449   3.768103001  19.344569634
V      5.113243728   8.959853253  19.355155791
V      2.554932160   3.835819144  22.265100277
V      2.556704890   8.959317791  22.259955352
V      7.667698233   3.840261791  22.248020105
V      7.671783424   8.952740221  22.258650161
O      3.840952252   4.554052786  -0.012160101
O      1.270749224   3.118148185  -0.000021840
O      3.834298389   9.676782238   0.000835286
O      1.275782089   8.237229979  -0.001050630
O      8.939625325   4.561485606  -0.007246422
O      6.400486794   3.120238448  -0.000805901
O      8.947140638   9.671361319   0.000488832
O      6.381330908   8.217548362  -0.008168202
O      1.281355832   0.563136946   1.061980272
O      3.834433431   1.997147960   1.060110657
O      1.282973172   5.681328203   1.062420625
O      3.839858426   7.111224222   1.047033868
O      6.400814331   0.557847888   1.061456728
O      8.952291522   1.995176586   1.062429089
O      6.386236736   5.689332253   1.046057016
O      8.952283755   7.114094963   1.060087521
O      1.841700767   2.558036418   2.896736358
O      3.275750095   0.001296500   2.897677776
O      1.845116061   7.673221065   2.895788320
O      3.274089126   5.120035968   2.894868610
O      6.959105309   2.558947056   2.896106046
O      8.392807937   0.001800263   2.897994115
O      6.959982351   7.672416516   2.895578134
O      8.387290809   5.121414197   2.892346216
O      0.715796812   0.002476648   3.955180728
O      4.401483402   2.557138493   3.954386835
O      0.714830492   5.120356969   3.954193901
O      4.400639395   7.674558120   3.954063665
O      5.833411391   0.002336198   3.954897333
O      9.518603083   2.557542969   3.954260515
O      5.832584756   5.120408734   3.953734581
O      9.518548289   7.674584630   3.954890399
O      1.277737593   1.995376610   5.791441389
O      3.839394600   0.563814061   5.791517556
O      1.276997544   7.113563040   5.791489512
O      3.838835791   5.681991541   5.791318980
O      6.395196835   1.995283657   5.791411743
O      8.957040631   0.563888218   5.791258344
O      6.394351166   7.113474975   5.791425195
O      8.955966985   5.681774349   5.791571221
O      3.839310801   3.121279848   6.851796963
O      1.277044742   4.555915413   6.851798937
O      3.838626474   8.239527243   6.851785190
O      1.276273212   9.674271192   6.851848115
O      8.956830793   3.121252887   6.851804557
O      6.394514585   4.555984091   6.851794228
O      8.956091886   8.239542432   6.851852270
O      6.393779606   9.674198992   6.851823114
O      4.400405251   5.116932161   8.685624433
O      0.715984991   2.560360318   8.685601738
O      4.399588379  10.235170861   8.685604600
O      0.715253985   7.678516209   8.685629942
O      9.517901070   5.116954596   8.685637037
O      5.833507320   2.560345404   8.685595013
O      9.517113971  10.235140473   8.685576187
O      5.832707642   7.678543904   8.685635107
O      3.275280007   2.560237550   9.752743964
O      1.841072595   5.117100925   9.752741541
O      3.274585362   7.678405068   9.752735728
O      1.840301725  10.235250960   9.752784638
O      8.392769314   2.560258459   9.752783476
O      6.958599234   5.117016716   9.752779750
O      8.392055544   7.678372002   9.752754024
O      6.957790107  10.235343349   9.752693407
O      3.836034881   4.556117806  11.585313010
O      1.280488639   3.121177284  11.585390736
O      3.835191292   9.674378415  11.585324114
O      1.279674830   8.239335230  11.585392923
O      8.953454001   4.556195961  11.585453238
O      6.397925236   3.121206247  11.585390095
O      8.952643250   9.674213472  11.585310731
O      6.397225101   8.239309797  11.585305752
O      1.280513117   0.563838922  12.648555351
O      3.836761406   1.995304464  12.648643554
O      1.279760420   5.681691186  12.648683647
O      3.835540732   7.113654941  12.648772915
O      6.397958860   0.563759914  12.648725496
O      8.954102331   1.995469639  12.648571317
O      6.397655886   5.682014417  12.648718847
O      8.953090636   7.113358128  12.648976975
O      1.842708426   2.557209958  14.485014188
O      3.274976507   0.002970665  14.484912760
O      1.841093923   7.675076538  14.486356572
O      3.275068680   5.121101962  14.484615691
O      6.960170878   2.557369963  14.485590703
O      8.392627151   0.002511077  14.483902621
O      6.958046311   7.674190695  14.484390057
O      8.390828910   5.118219638  14.485804361
O      0.714837214   0.004039416  15.541524482
O      4.400732502   2.558950612  15.545171573
O      0.714775747   5.121874323  15.543214010
O      4.398152753   7.679138483  15.542126759
O      5.832815212  -0.001978082  15.539540532
O      9.518403997   2.557830420  15.544109251
O      5.835438078   5.117636589  15.537507091
O      9.519923340   7.673970776  15.547381773
O      1.278898952   1.999003149  17.380297084
O      3.845457992   0.569878865  17.386506116
O      1.291825517   7.105519262  17.390079134
O      3.851965908   5.678871166  17.379638887
O      6.396277210   1.993016380  17.374256778
O      8.957426433   0.564006912  17.378147521
O      6.395407779   7.115172548  17.377981450
O      8.949096457   5.681472125  17.376172756
O      3.770261610   3.175462856  18.488429902
O      1.266095992   4.570913947  18.440920693
O      3.831784896   8.227024506  18.445996266
O      1.276785727   9.675909208  18.441214917
O      8.953358871   3.121886015  18.438969371
O      6.373061557   4.618426627  18.459612131
O      8.958685717   8.241622188  18.435374226
O      6.394867769   9.674706037  18.439893646
O      0.720219781   2.562517081  20.277405646
O      4.396796307  10.233305588  20.277543672
O      0.729229645   7.677549056  20.268993331
O      9.515165355   5.111931736  20.277717005
O      5.855597821   2.527001968  20.324850768
O      9.515825067  10.242528279  20.272137469
O      5.816040228   7.675082470  20.268335716
O      3.301804004   2.600549405  21.317223413
O      1.874784418   5.120809409  21.332656411
O      3.275716508   7.685218313  21.346071691
O      1.838838263  10.237772419  21.345369430
O      8.396225480   2.557474162  21.345435253
O      6.909201210   5.096773066  21.313878524
O      8.397725366   7.682676533  21.341595592
O      6.960764386  10.226809968  21.341417432

K_POINTS gamma
