&CONTROL                                                                      
               calculation = 'scf' ,                                         
              restart_mode = 'restart' ,                                  
                    outdir = './OUT',
                pseudo_dir = './',
                    prefix = 'Au-ZnO-NW',
                   tstress = .true. ,                                          
                   tprnfor = .true. ,
                wf_collect = .true.,
               nstep       = 120,
                    tefield=.true.,
                    dipfield=.true.,
 /                                                                             
 &SYSTEM                                                                       
                     ibrav = 4,
                 celldm(1) =  6.1413449010,
                 celldm(3) = 19.1249941452,
                       nat = 30,
                      ntyp = 3,
                   ecutwfc = 56, 
                   ecutrho = 448,
               occupations ='smearing',
                  smearing ='m-v',
                   degauss =0.03,
                lda_plus_u = .true.,
              Hubbard_U(1) =8.0, Hubbard_U(2)=0.0,
              Hubbard_U(3) =0.0,
    edir=3,
    emaxpos=0.845,
    eopreg=0.01,
    eamp=0,
/                                                                             
 &ELECTRONS                                                                    
               mixing_beta = 0.4 ,                                             
           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       7.499742896   5.752629371   3.230876064    0   0   0
Zn       5.874757485   6.690733893   5.921325325    0   0   0
Zn       7.499651212   5.752560151   8.611774586    0   0   0
Zn       5.874685478   6.690665275  11.302223847    0   0   0
Zn       7.499814131   5.752654773  13.985634015
Zn       5.874963177   6.690829207  16.671576079
Zn       7.499874447   5.752675885  19.356809802
Zn       5.874856769   6.690780480  22.041789006
Zn       7.499724155   5.752620086  24.729390916
Zn       5.874792904   6.690719489  27.417963638
Zn       7.499686920   5.752565718  30.107473986
Zn       5.874692982   6.690668726  32.896386195
O        5.874814089   6.690782677   2.514551440    0   0   0
O        7.499685927   5.752583792   5.205000701    0   0   0
O        5.874718327   6.690713410   7.895449962    0   0   0
O        7.499618111   5.752518096  10.585899223    0   0   0
O        5.874878823   6.690804905  13.310596326
O        7.499890469   5.752674934  15.997050233
O        5.874943952   6.690827750  18.682493540
O        7.499787626   5.752628781  21.367966551
O        5.874797778   6.690771718  24.053807177
O        7.499721925   5.752568423  26.742414673
O        5.874754539   6.690718084  29.433188626
O        7.499626837   5.752521379  32.126332530
Au       7.499703856   5.752469031  35.061709956
Au       9.124636220   6.690621085  37.151452057
Au       7.499709255   7.628772145  39.211201531
Au       7.499712252   5.752462483  41.258545283
Au       9.124644992   6.690614771  43.331292891
Au       7.499717550   7.628769078  45.387107036
K_POINTS automatic
 6 6 1 1 1 1
