&CONTROL                                                                      
               calculation = 'scf' ,                                         
              restart_mode = 'from_scratch' ,                                  
                    outdir = './OUT',
                pseudo_dir = '../',
                    prefix = 'Au-ZnO-NW',
                   tstress = .true. ,                                          
                   tprnfor = .true. ,
                wf_collect = .true.,
               nstep       = 10,
                    tefield=.true.,
                    dipfield=.true.,
 /                                                                             
 &SYSTEM                                                                       
                     ibrav = 4,
                 celldm(1) =  6.1413449010,
                 celldm(3) = 16.0349920010,
                       nat = 22,
                      ntyp = 3,
                   ecutwfc = 56, 
                   ecutrho = 448,
               occupations ='smearing',
                  smearing ='m-v',
                   degauss =0.05,
                lda_plus_u = .true.,
              Hubbard_U(1) =8.0, Hubbard_U(2)=0.0,
              Hubbard_U(3) =0.0,
    edir=3,
    emaxpos=0.8081,
    eopreg=0.01,
    eamp=0,
/                                                                             
 &ELECTRONS                                                                    
               mixing_beta = 0.2 ,                                             
           diagonalization = 'david' ,                                         
	 electron_maxstep  = 240,
 /                                                                             
 &IONS                                                                         
              ion_dynamics ='bfgs',
               bfgs_ndim   = 3,  
 /                                                                             
 &CELL
           cell_dynamics = 'bfgs' ,
           press = 0.00,
           wmass = 0.010
/
ATOMIC_SPECIES 
Zn 65.39   Zn.pbe-van.UPF
 O 15.9994  O.pbe-van_ak.UPF
Au 196.97  Au.pbe-van_ak.UPF
ATOMIC_POSITIONS (Angstrom)
Zn       7.499871737   5.752724825  13.992673108    0   0   0
Zn       5.875051020   6.690874544  16.683122369    0   0   0
Zn       7.499857419   5.752675885  19.361206546
Zn       5.874817643   6.690773760  22.042848276
Zn       7.499733157   5.752628387  24.727347922
Zn       5.874753703   6.690728719  27.408774162
Zn       7.499649605   5.752558820  30.089395271
Zn       5.874693959   6.690667562  32.869142220
O        5.874936230   6.690880459  13.276348484    0   0   0
O        7.499975852   5.752722141  15.966797745    0   0   0
O        5.874934597   6.690829042  18.698267035
O        7.499750697   5.752621496  21.381697805
O        5.874804821   6.690779109  24.065457077
O        7.499684833   5.752577826  26.750855473
O        5.874719810   6.690711794  29.433080736
O        7.499623841   5.752520865  32.117411187
Au       7.499687914   5.752466740  35.045245489
Au       9.124619898   6.690619097  37.139962533
Au       7.499692819   7.628770500  39.205848774
Au       7.499694668   5.752460706  41.264662091
Au       9.124625654   6.690612477  43.337592251
Au       7.499697299   7.628765739  45.405046344
K_POINTS automatic
 6 6 1 1 1 1
