&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 = 145            
  ntyp = 4               
  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 
C   12.000   C.pbe-n-rrkjus_psl.1.0.0.UPF
Ca  40.078  Ca.pbe-spn-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS {angstrom}
Zr       8.272048876   5.174058571   4.341239493
Zr       4.755704470   7.625924090   1.169007660    0   0   0
Zr      11.793619133   2.683361891   7.466058822
Zr       8.231580640   1.028190760   1.169007660    0   0   0
Zr       8.336680776   9.288351264   7.443396074
Zr      18.328927761  11.765682705   4.335381559
Zr       5.019775134   2.727192336   7.467181822
Zr      11.526554470   7.625924090   1.169007660    0   0   0
Zr      15.020944159   5.153176404   4.409969864
Zr      11.554560388  11.771669639   4.346756506
Zr       1.460730640   1.028190760   1.169007660    0   0   0
Zr      15.062192866   9.280715349   7.448456051
O        8.058851888   5.537212939   6.432362572
O       14.604542700  10.463741140   0.000000000    0   0   0
O        4.584857306   7.970648073   3.171115778
O        8.052724415   1.355140697   3.179289222
O        4.538718870   3.866007820   0.000000000    0   0   0
O       18.096111276  12.110032208   6.378778161
O       11.363834545   7.945833997   3.176274317
O        7.833692700  10.463741140   0.000000000    0   0   0
O       14.993951246   5.430026096   6.449159855
O       11.309568870   3.866007820   0.000000000    0   0   0
O       11.300643045  12.189028690   6.376512165
O        1.289065922   1.358500760   3.175953715
O        9.764434888   7.853148809   6.866039909
O       16.311098170  12.777830130   0.589779380    0   0   0
O        6.282740398  10.328302509   3.811984349
O        9.765972565   3.729982609   3.817849154
O        6.245274340   6.180096810   0.589779380    0   0   0
O       13.257012886   1.214095640   6.891416375
O       13.058981752  10.340944766   3.820195760
O        9.540248170  12.777830130   0.589779380    0   0   0
O       16.535764772   7.811446027   6.889703788
O        6.497560924   1.288376812   6.948217558
O       13.016124340   6.180096810   0.589779380    0   0   0
O        2.999887014   3.736870366   3.819968937
Zr      10.044871633   8.142985655   4.775404590
Zr       6.523748220  10.596223630   1.599167850    0   0   0
Ca      13.420990251   5.610152864   8.081166236
Zr       9.999624390   3.998490300   1.599167850    0   0   0
Zr      10.117916603  12.284828168   7.984278350
Zr      13.514264307   1.506117382   4.791716966
Zr       6.744850972   5.680609716   7.902749535
Zr      13.294598220  10.596223630   1.599167850    0   0   0
Zr      16.804171102   8.154858082   4.764092909
Zr       6.751863164   1.513726260   4.809471889
Zr       3.228774390   3.998490300   1.599167850    0   0   0
Zr      16.881164877  12.255636471   7.977988576
O       10.243091554  10.187670472   4.633329386
O        6.740616200  12.646007420   1.462003560    0   0   0
O       13.798012444   7.888267103   8.182947609
O        3.693639098   1.254074273   7.971675665
O       10.216492370   6.048274090   1.462003560    0   0   0
O       13.706943753   3.572046074   4.624721105
O        7.064761403   7.726926441   8.078086048
O       13.511466200  12.646007420   1.462003560    0   0   0
O       17.005920776  10.182923967   4.620977147
O        6.964833079   3.579317425   4.611047415
O        3.445642370   6.048274090   1.462003560    0   0   0
O       10.461433927   1.180060508   7.921798111
O        8.508582520   7.229169872   3.480028773
O        5.034242750   9.656838360   0.356843580    0   0   0
O       11.870136768   4.639779022   6.697524877
O        8.510118920   3.059105030   0.356843580    0   0   0
O        8.463509490  11.294217082   6.738556257
O       11.974162975   0.617086534   3.472708125
O        5.224038939   4.720615544   6.653635912
O       11.805092750   9.656838360   0.356843580    0   0   0
O       15.270698485   7.217172914   3.499509581
O        5.205260553   0.627350927   3.484614973
O        1.739268920   3.059105030   0.356843580    0   0   0
O       15.265511152  11.313550760   6.741043745
Zr      11.737519100   0.357069330   1.337554700    0   0   0
Zr      11.754325313   8.611922883   7.735907753
Zr       8.268919998  11.121933981   4.531655520
Zr      11.761334531   4.490983482   4.519726144
Zr       1.655486322   2.007711234   7.733757769
Zr       8.261642930   6.954802650   1.337554700    0   0   0
Zr      15.037246029  11.126676432   4.543367791
Zr       4.966669100   0.357069330   1.337554700    0   0   0
Zr       4.960626935   8.607246745   7.720626386
Zr       8.470343994   2.018018630   7.731895346
Zr      15.032492930   6.954802650   1.337554700    0   0   0
Zr       5.023120859   4.484348814   4.463034490
O       12.010282012   8.322927057   5.735964861
O        8.478559010  10.714850870   2.506562370    0   0   0
O       11.954435180   4.117117550   2.506562370    0   0   0
O       11.872322410  12.371271998   8.896357171
O        1.938958914   1.784781058   5.735421284
O       15.249409010  10.714850870   2.506562370    0   0   0
O        5.230802511   8.329094272   5.738692752
O        8.708785680   1.765589404   5.735270630
O        5.183585180   4.117117550   2.506562370    0   0   0
O       18.654403869  12.329048731   8.886449693
O       10.228814512   5.930504829   5.084363384
O        6.772138950   8.400761890   1.916782990    0   0   0
O       13.562720454   3.221032166   8.430905143
O       10.248015120   1.803028560   1.916782990    0   0   0
O       10.114750434   9.990067132   8.345546900
O        6.744929963  12.520004287   5.087587675
O        6.791534311   3.459122239   8.374815456
O       13.542988950   8.400761890   1.916782990    0   0   0
O        3.544116859   5.948549169   5.033793173
O       13.513886849  12.538073545   5.123851405
O        3.477165120   1.803028560   1.916782990    0   0   0
O       16.894628866   9.940097795   8.349448603
Zr      10.080397278   5.683000005   7.300278091
Zr      16.559423010  10.582236430   0.907394510    0   0   0
Zr       6.540126854   8.138632374   4.048673516
Zr      10.009444132   1.533447286   4.052341613
Zr       6.493599180   3.984503110   0.907394510    0   0   0
Zr       6.487526222  12.254792054   7.447712672
Zr      13.306758203   8.129086043   4.061664692
Zr       3.381615246   5.646038115   7.128316131
Zr       9.788573010  10.582236430   0.907394510    0   0   0
Zr      13.264449180   3.984503110   0.907394510    0   0   0
Zr      13.265453012  12.292005845   7.458767131
Zr       3.236141839   1.537757145   4.059194463
O        9.835648645   3.633780229   7.912278731
O       16.342555030   8.532452650   1.044558800    0   0   0
O        6.327948436   6.099824268   4.280635747
O       16.367852930  12.699130700   4.288388560
O        6.276731200   1.934719320   1.044558800    0   0   0
O        6.379445343  10.147603726   7.756521923
O       13.095775166   6.092913169   4.351152967
O        3.103462964   3.745047127   7.935969702
O        9.571705030   8.532452650   1.044558800    0   0   0
O       13.047581200   1.934719320   1.044558800    0   0   0
O       13.122698765  10.232846566   7.669430187
O        9.592255227  12.701251127   4.280969815
O       11.386796969   6.705780285   8.485213307
O       18.048928480  11.521621710   2.149718790    0   0   0
O        8.045028044   9.031265404   5.327000670
O       11.535449526   2.396747293   5.325916872
O        1.520989426   0.051688659   8.438439658
O        7.983104650   4.923888380   2.149718790    0   0   0
O       14.816900519   9.028655759   5.335626066
O        4.757678013   6.614280077   8.411313180
O       11.278078480  11.521621710   2.149718790    0   0   0
O        8.290118071   0.052348956   8.467093475
O       14.753954650   4.923888380   2.149718790    0   0   0
O        4.775150341   2.421828797   5.341601915
 C                  8.29139847    7.26597394    8.97364850
 O                  8.86886327    8.38170814    8.90124545
 O                  7.71393367    6.15023977    9.04605154
 K_POINTS gamma               
