&control
    calculation  = 'relax'
    restart_mode = 'from_scratch'
    pseudo_dir    = '/home/s/schandratre/Espresso/pseudo'
    outdir        = '/home/s/schandratre/Espresso/swapnil'

 /
 &system
    
    ibrav = 8
   A=21.000000
   B=22.000000
   C=10.000000
    
nat=96
ntyp=2
ecutwfc=70.0
ecutrho = 600.0
occupations = 'smearing'
degauss=0.02
smearing = 'guassian'
 /
 &electrons
    conv_thr = 1.0d-6,
    mixing_beta=0.01,
  /
&ions
ion_dynamics='damp'
pot_extrapolation='second_order'
wfc_extrapolation='second_order'
trust_radius_ini=0.20D0

ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF

ATOMIC_POSITIONS {angstrom}
  C   2.841720  5.953494  5.000000
  C   3.552150  7.183995  5.000000
  C   1.420860  5.953494  5.000000
  C   2.841720  8.414496  5.000000
  C   3.552150  9.644997  5.000000
  C   0.710430  7.183995  5.000000
  C   1.420860  8.414496  5.000000
  C   2.841720  10.87550  5.000000
  C   3.552150  12.10600  5.000000
  C   0.710430  9.644997  5.000000
  C   1.420860  10.87550  5.000000
  C   2.841720  13.33650  5.000000
  C   3.552150  14.56700  5.000000
  C   0.710430  12.10600  5.000000
  C   1.420860  13.33650  5.000000
  C   0.710430  14.56700  5.000000
  H   3.392220  5.000000  5.000000
  H   0.870360  5.000000  5.000000
  H   3.001650  15.52049  5.000000
  H   1.260930  15.52049  5.000000
  C   7.104300  5.953494  5.000000
  C   7.814730  7.183995  5.000000
  C   5.683440  5.953494  5.000000
  C   7.104300  8.414496  5.000000
  C   4.973010  7.183995  5.000000
  C   5.683440  8.414496  5.000000
  C   7.104300  10.87550  5.000000
  C   7.814730  12.10600  5.000000
  C   4.973010  9.644997  5.000000
  C   5.683440  10.87550  5.000000
  C   7.104300  13.33650  5.000000
  C   7.814730  14.56700  5.000000
  C   12.10600  4.973010  5.000000
  C   5.683440  13.33650  5.000000
  C   4.973010  14.56700  5.000000
  H   7.654800  5.000000  5.000000
  H   5.132940  5.000000  5.000000
  H   7.264230  15.52049  5.000000
  H   5.523510  15.52049  5.000000
  C   11.36688  5.953494  5.000000
  C   12.07731  7.183995  5.000000
  C   9.946020  5.953494  5.000000
  C   11.36688  8.414496  5.000000
  C   12.07731  9.644997  5.000000
  C   9.235590  7.183995  5.000000
  C   11.36688  10.87550  5.000000
  C   12.07731  12.10600  5.000000
  C   11.36688  13.33650  5.000000
  C   12.07731  14.56700  5.000000
  C   9.235590  12.10600  5.000000
  C   9.946020  13.33650  5.000000
  C   9.235590  14.56700  5.000000
  H   11.91738  5.000000  5.000000
  H   9.395520  5.000000  5.000000
  H   11.52681  15.52049  5.000000
  H   9.786090  15.52049  5.000000
  C   15.62946  5.953494  5.000000
  C   16.33989  7.183995  5.000000
  C   14.20860  5.953494  5.000000
  C   15.62946  8.414496  5.000000
  C   16.33989  9.644997  5.000000
  C   13.49817  7.183995  5.000000
  C   14.20860  8.414496  5.000000
  C   15.62946  10.87550  5.000000
  C   16.33989  12.10600  5.000000
  C   13.49817  9.644997  5.000000
  C   14.20860  10.87550  5.000000
  C   15.62946  13.33650  5.000000
  C   16.33989  14.56700  5.000000
  C   13.49817  12.10600  5.000000
  C   14.20860  13.33650  5.000000
  C   13.49817  14.56700  5.000000
  H   16.17996  5.000000  5.000000
  H   13.65810  5.000000  5.000000
  H   15.78939  15.52049  5.000000
  H   14.04867  15.52049  5.000000
  C   19.89204  5.953494  5.000000
  C   20.60247  7.183995  5.000000
  C   18.47118  5.953494  5.000000
  C   19.89204  8.414496  5.000000
  C   20.60247  9.644997  5.000000
  C   17.76075  7.183995  5.000000
  C   18.47118  8.414496  5.000000
  C   19.89204  10.87550  5.000000
  C   20.60247  12.10600  5.000000
  C   17.76075  9.644997  5.000000
  C   18.47118  10.87550  5.000000
  C   19.89204  13.33650  5.000000
  C   20.60247  14.56700  5.000000
  C   17.76075  12.10600  5.000000
  C   18.47118  13.33650  5.000000
  C   17.76075  14.56700  5.000000
  H   20.44254  5.000000  5.000000
  H   17.92068  5.000000  5.000000
  H   20.05197  15.52049  5.000000
  H   18.31125  15.52049  5.000000
K_POINTS {automatic}  
 50 1 1  0 0 0