&control
  calculation = 'relax'
  restart_mode= 'from_scratch'
  pseudo_dir = '/pseudo/' ,
  outdir = '/scratch/' ,
  prefix='...'
  nstep = 200
 ! verbosity='high'
 ! wf_collect = .true.
 ! tefield = .true.             
  dipfield = .true.             
/
&system
  ibrav=0            
  nat = 144            
  ntyp = 2               
  ecutwfc = 50         
  ecutrho = 400.0 ,
  occupations= 'smearing'       
  smearing = 'gaussian' ,
  degauss = 0.01               
  nspin = 2 ,
  starting_magnetization(1) = 0.4,
  starting_magnetization(2) = 0.6,
  !nosym=.false.   
  ! edir = 3                     
 ! emaxpos = 0.9                 
 ! eopreg = 0.015                
 ! eamp = 0.0                    

/
&electrons
  electron_maxstep = 300,
  diagonalization='david'    
  mixing_mode = 'plain'       
  mixing_beta = 0.6            
  conv_thr =  1.0d-6
 ! diago_full_acc = .true.      
/
 &IONS
                ion_dynamics = 'bfgs' ,
/ 
 &CELL
   cell_dynamics = 'bfgs',
  /
CELL_PARAMETERS {angstrom}
13.54170000    0.00000000    0.00000000
6.58994766   13.19546665    0.00000000
0.00000000    0.00000000   23.05410000
ATOMIC_SPECIES
Zr  91.224  Zr.pbe-spn-rrkjus_psl.1.0.0.UPF
O   15.999   O.pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS {angstrom}
 Zr                 8.23152813    5.19545108    4.35138144
 Zr                 4.75570447    7.62592409    1.16900766 0  0  0
 Zr                11.70748722    2.76497808    7.53402577
 Zr                 8.23158064    1.02819076    1.16900766 0  0  0
 Zr                 8.23161105    9.36271141    7.53402577
 Zr                18.29735196   11.79318441    4.35138144
 Zr                 4.93663722    2.76497808    7.53402577
 Zr                11.52655447    7.62592409    1.16900766 0  0  0
 Zr                15.00237813    5.19545108    4.35138144
 Zr                11.52650196   11.79318441    4.35138144
 Zr                 1.46073064    1.02819076    1.16900766 0  0  0
 Zr                15.00246105    9.36271141    7.53402577
 O                  8.01469497    5.60266318    6.36501811
 O                 14.60454270   10.46374114    0.00000000 0  0  0
 O                  4.53873588    8.03313619    3.18264432
 O                  8.01461205    1.43540286    3.18264432
 O                  4.53871887    3.86600782    0.00000000 0  0  0
 O                 18.08051880   12.20039651    6.36501811
 O                 11.30958588    8.03313619    3.18264432
 O                  7.83369270   10.46374114    0.00000000 0  0  0
 O                 14.78554497    5.60266318    6.36501811
 O                 11.30956887    3.86600782    0.00000000 0  0  0
 O                 11.30966880   12.20039651    6.36501811
 O                  1.24376205    1.43540286    3.18264432
 O                  9.72111503    7.91675217    6.95479749
 O                 16.31109817   12.77783013    0.58977938 0  0  0
 O                  6.24515594   10.34722517    3.77215316
 O                  9.72103211    3.74949185    3.77215316
 O                  6.24527434    6.18009681    0.58977938 0  0  0
 O                 13.19699120    1.31901885    6.95479749
 O                 13.01600594   10.34722517    3.77215316
 O                  9.54024817   12.77783013    0.58977938 0  0  0
 O                 16.49196503    7.91675217    6.95479749
 O                  6.42614120    1.31901885    6.95479749
 O                 13.01612434    6.18009681    0.58977938 0  0  0
 O                  2.95018211    3.74949185    3.77215316
 Zr                 9.99957189    8.16575063    4.78181217
 Zr                 6.52374822   10.59622363    1.59916785 0  0  0
 Zr                13.47553097    5.73527762    7.96418596
 Zr                 9.99962439    3.99849030    1.59916785 0  0  0
 Zr                 9.99965480   12.33301095    7.96418596
 Zr                13.47544806    1.56801730    4.78181217
 Zr                 6.70468097    5.73527762    7.96418596
 Zr                13.29459822   10.59622363    1.59916785 0  0  0
 Zr                16.77042189    8.16575063    4.78181217
 Zr                 6.70459806    1.56801730    4.78181217
 Zr                 3.22877439    3.99849030    1.59916785 0  0  0
 Zr                16.77050480   12.33301095    7.96418596
 O                 10.21657529   10.21553442    4.64464789
 O                  6.74061620   12.64600742    1.46200356 0  0  0
 O                 13.69239895    7.78506141    7.82702167
 O                  3.62657512    1.18732809    7.82702167
 O                 10.21649237    6.04827409    1.46200356 0  0  0
 O                 13.69245146    3.61780109    4.64464789
 O                  6.92154895    7.78506141    7.82702167
 O                 13.51146620   12.64600742    1.46200356 0  0  0
 O                 16.98742529   10.21553442    4.64464789
 O                  6.92160146    3.61780109    4.64464789
 O                  3.44564237    6.04827409    1.46200356 0  0  0
 O                 10.39742512    1.18732809    7.82702167
 O                  8.51006642    7.22636536    3.53921736
 O                  5.03424275    9.65683836    0.35684358 0  0  0
 O                 11.98602550    4.79589235    6.72186169
 O                  8.51011892    3.05910503    0.35684358 0  0  0
 O                  8.51014933   11.39362568    6.72186169
 O                 11.98594259    0.62863203    3.53921736
 O                  5.21517550    4.79589235    6.72186169
 O                 11.80509275    9.65683836    0.35684358 0  0  0
 O                 15.28091642    7.22636536    3.53921736
 O                  5.21509259    0.62863203    3.53921736
 O                  1.73926892    3.05910503    0.35684358 0  0  0
 O                 15.28099933   11.39362568    6.72186169
 Zr                11.73751910    0.35706933    1.33755470 0  0  0
 Zr                11.73754951    8.69158997    7.70257281
 Zr                 8.26172585   11.12206298    4.52019903
 Zr                11.73760202    4.52432965    4.52019903
 Zr                 1.67172569    2.09385665    7.70257281
 Zr                 8.26164293    6.95480265    1.33755470 0  0  0
 Zr                15.03257585   11.12206298    4.52019903
 Zr                 4.96666910    0.35706933    1.33755470 0  0  0
 Zr                 4.96669951    8.69158997    7.70257281
 Zr                 8.44257569    2.09385665    7.70257281
 Zr                15.03249293    6.95480265    1.33755470 0  0  0
 Zr                 4.96675202    4.52432965    4.52019903
 O                 11.95451810    8.28437787    5.68893615
 O                  8.47855901   10.71485087    2.50656237 0  0  0
 O                 15.43027587    5.85377292    8.87158047
 O                 11.95443518    4.11711755    2.50656237 0  0  0
 O                 11.95439970   12.45150624    8.87158047
 O                  1.88869427    1.68664455    5.68893615
 O                  8.65942587    5.85377292    8.87158047
 O                 15.24940901   10.71485087    2.50656237 0  0  0
 O                  5.18366810    8.28437787    5.68893615
 O                  8.65954427    1.68664455    5.68893615
 O                  5.18358518    4.11711755    2.50656237 0  0  0
 O                 18.72524970   12.45150624    8.87158047
 O                 10.24809804    5.97028889    5.09942731
 O                  6.77213895    8.40076189    1.91678299 0  0  0
 O                 13.72385581    3.53968393    8.28180109
 O                 10.24801512    1.80302856    1.91678299 0  0  0
 O                 10.24797964   10.13741725    8.28180109
 O                  6.77222187   12.56802221    5.09942731
 O                  6.95300581    3.53968393    8.28180109
 O                 13.54298895    8.40076189    1.91678299 0  0  0
 O                  3.47724804    5.97028889    5.09942731
 O                 13.54307187   12.56802221    5.09942731
 O                  3.47716512    1.80302856    1.91678299 0  0  0
 O                 17.01882964   10.13741725    8.28180109
 Zr                 9.96950576    5.72129043    7.27241262
 Zr                16.55942301   10.58223643    0.90739451 0  0  0
 Zr                 6.49354668    8.15176343    4.08976830
 Zr                 9.96942285    1.55403011    4.08976830
 Zr                 6.49359918    3.98450311    0.90739451 0  0  0
 Zr                 6.49362959   12.31902376    7.27241262
 Zr                13.26439668    8.15176343    4.08976830
 Zr                 3.19865576    5.72129043    7.27241262
 Zr                 9.78857301   10.58223643    0.90739451 0  0  0
 Zr                13.26444918    3.98450311    0.90739451 0  0  0
 Zr                13.26447959   12.31902376    7.27241262
 Zr                 3.19857285    1.55403011    4.08976830
 O                  9.75263778    3.67150664    7.40957691
 O                 16.34255503    8.53245265    1.04455880 0  0  0
 O                  6.27667869    6.10197964    4.22693258
 O                 16.34250252   12.69971297    4.22693258
 O                  6.27673120    1.93471932    1.04455880 0  0  0
 O                  6.27676161   10.26923997    7.40957691
 O                 13.04752869    6.10197964    4.22693258
 O                  2.98178778    3.67150664    7.40957691
 O                  9.57170503    8.53245265    1.04455880 0  0  0
 O                 13.04758120    1.93471932    1.04455880 0  0  0
 O                 13.04761161   10.26923997    7.40957691
 O                  9.57165252   12.69971297    4.22693258
 O                 11.45901123    6.66067570    8.51473689
 O                 18.04892848   11.52162171    2.14971879 0  0  0
 O                  7.98318756    9.09114870    5.33236311
 O                 11.45906373    2.49341538    5.33236311
 O                  1.39318740    0.06294238    8.51473689
 O                  7.98310465    4.92388838    2.14971879 0  0  0
 O                 14.75403756    9.09114870    5.33236311
 O                  4.68816123    6.66067570    8.51473689
 O                 11.27807848   11.52162171    2.14971879 0  0  0
 O                  8.16403740    0.06294238    8.51473689
 O                 14.75395465    4.92388838    2.14971879 0  0  0
 O                  4.68821373    2.49341538    5.33236311
 K_POINTS gamma               
