&CONTROL
  calculation  = 'relax'
  prefix       = "DVG-Eth",
  etot_conv_thr =  1.00000e-04
  forc_conv_thr =  1.00000e-03
  nstep         = 100
  outdir        = "./"
  pseudo_dir    = "/home/paal1/Input/PP"
  restart_mode  = "from_scratch"
  title         = "1(Optimize)"
  tprnfor       = .TRUE.
  tstress       = .TRUE.
  wf_collect    = .TRUE.
  wfcdir        = "./"
/

&SYSTEM
    a        	     = 9.8447999954,
    c				 = 2.00000e+01,
    ecutrho    		 = 4.00000e+02,
    ecutwfc    		 = 4.00000e+01,
    ibrav      		 = 4,
    nat        		 = 42,
    ntyp       		 = 2,
	occupations      = 'smearing' ,
	smearing         = 'gaussian',
    degauss          = 1.00000e-02 ,  
    vdw_corr   	 = "grimme-d3"	
	dftd3_version   = 3,
	dftd3_threebody = .TRUE.
/

&ELECTRONS
  conv_thr    = 1.D-7,
  mixing_beta = 0.2D0,
/
&IONS
  ion_dynamics = 'damp' ,
/

ATOMIC_SPECIES
C      12.01070   C.pbesol-nc.UPF
H       1.00794   H.pbesol-n-nc.UPF
ATOMIC_POSITIONS {angstrom}
C     4.89054        8.45459        9.51982   0 0 0
C     8.59120        2.06188        9.60610   0 0 0
C     7.35824        4.18321        9.74098   0 0 0
C     6.11208        6.32111        9.61854   0 0 0
C    -2.48777        8.46786        9.57256   0 0 0
C     1.20159        2.08334        9.74964   0 0 0
C    -0.01559        4.18581        9.79950   0 0 0
C    -1.26415        6.32538        9.66850   0 0 0
C    -0.03766        8.46499        9.65988   0 0 0
C     3.66387        2.04889        9.95660   0 0 0
C     1.17246        6.34770        9.94928   0 0 0
C     2.43469        8.45540        9.69244   0 0 0
C     6.13356        2.07291        9.82426   0 0 0
C     4.97084        4.24647       10.44566   
C     3.67732        6.30936        9.82758   0 0 0
C    -0.02067        1.36027        9.56930   0 0 0
C    -1.24770        3.48045        9.65186   0 0 0
C    -2.49333        5.61677        9.68744   0 0 0
C    -3.72193        7.74316        9.51980   0 0 0
C     2.44978        1.36229        9.74958   0 0 0
C     1.18961        3.47776        9.96108   0 0 0
C    -0.02541        5.62818        9.83222   0 0 0
C    -1.26355        7.75122        9.61468   0 0 0
C     4.87992        1.35916        9.79764   0 0 0
C     2.43916        5.70738       10.45588   
C     1.19026        7.74374        9.75218   0 0 0
C     7.35640        1.34817        9.66282   0 0 0
C     6.15759        3.47016        9.93694   0 0 0
C     4.87070        5.62027        9.82188   0 0 0
C     3.66445        7.73458        9.62368   0 0 0
C     2.34230        4.16775       10.66376   
C     3.68808        3.39206       10.65806   
C     3.69851        3.67453       13.97068   
C     2.47856        4.25030       13.98447   
H     4.60541        4.25522       13.74001   
H     3.84377        2.61261       14.21812   
H     2.34527        5.32156       13.76559   
H     1.57182        3.68402       14.24330   
H     3.80121        3.05737       11.72064   
H     2.00389        4.09022       11.72886   
H     5.28829        4.51962       11.48880   
H     2.51561        6.11823       11.49950   
K_POINTS {automatic}                          
5 5 1   0 0 0     
CONSTRAINTS
2
'distance', 31, 34, 3.325
'distance', 32, 33, 3.325                            
                                              