&CONTROL
rho_ces_rep = './empty.cube'
rho_ces_ion = './MOBILE_final.cube'
rho_ces = './empty.cube'
dft_ces = .true.
  calculation = "scf",
  pseudo_dir  = "/home/jay/programs/pseudo",
  prefix      = "solute",
  outdir      = "./solute",
  tprnfor     = .true.,
  tefield     = .true.,
  dipfield    = .true.
/
&SYSTEM
tot_charge = -1.33333
   ntyp             = 3
   nat              = 51
   ibrav            = 0
  ecutwfc     = 70.0,
  ecutrho     = 700.0,
  occupations = "smearing",
  smearing    = "gaussian",
  degauss     = 0.0147,
  emaxpos = 0.80
  eopreg = 0.01
  edir = 3
/
&ELECTRONS
  startingwfc = 'atomic'
  diagonalization = 'cg' 
  mixing_mode = 'local-TF'
  electron_maxstep = 1000
/
ATOMIC_SPECIES
 Ag 107.8682 Ag.pbe-dn-kjpaw_psl.0.1.UPF
 C 12.011 C.pbe-n-kjpaw_psl.0.1.UPF  
 O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF
CELL_PARAMETERS {angstrom}
    10.15110000 0.00000000 0.0000000
    0.000000000 11.7215000 0.0000000
    0.000000000 0.00000000 50.000000
ATOMIC_POSITIONS {angstrom}
Ag    1.690770000     0.000000000     0.000000000 0 0 0
Ag    4.228540000     1.465190000     0.000000000 0 0 0
Ag    2.536660000     1.465190000     2.392750000 0 0 0
Ag    5.074430000     0.000000000     2.392750000 0 0 0
Ag    0.829070000     1.460400000     4.753260000 0 0 0
Ag    3.371720000     0.003200000     4.765350000 0 0 0
Ag    1.690770000     2.930370000     0.000000000 0 0 0
Ag    4.228540000     4.395560000     0.000000000 0 0 0
Ag    2.536660000     4.395560000     2.392750000 0 0 0
Ag    5.074430000     2.930370000     2.392750000 0 0 0
Ag    0.809070000     4.388420000     4.734370000 0 0 0
Ag    3.375890000     2.905620000     4.739910000 0 0 0
Ag    6.766320000     0.000000000     0.000000000 0 0 0
Ag    9.304090000     1.465190000     0.000000000 0 0 0
Ag    7.612210000     1.465190000     2.392750000 0 0 0
Ag   10.149980000     0.000000000     2.392750000 0 0 0
Ag    5.915950000     1.461810000     4.759870000 0 0 0
Ag    8.448490000     0.001690000     4.766540000 0 0 0
Ag    6.766320000     2.930370000     0.000000000 0 0 0
Ag    9.304090000     4.395560000     0.000000000 0 0 0
Ag    7.612210000     4.395560000     2.392750000 0 0 0
Ag   10.149980000     2.930370000     2.392750000 0 0 0
Ag    5.923130000     4.389920000     4.741500000 0 0 0
Ag    8.445460000     2.925860000     4.764830000 0 0 0
Ag    1.690770000     5.860750000     0.000000000 0 0 0
Ag    4.228540000     7.325940000     0.000000000 0 0 0
Ag    2.536660000     7.325940000     2.392750000 0 0 0
Ag    5.074430000     5.860750000     2.392750000 0 0 0
Ag    0.822680000     7.334660000     4.742530000 0 0 0
Ag    3.378970000     5.875110000     4.832850000 0 0 0
Ag    1.690770000     8.791130000     0.000000000 0 0 0
Ag    4.228540000    10.256310000     0.000000000 0 0 0
Ag    2.536660000    10.256310000     2.392750000 0 0 0
Ag    5.074430000     8.791130000     2.392750000 0 0 0
Ag    0.831130000    10.262120000     4.760540000 0 0 0
Ag    3.372600000     8.821630000     4.736820000 0 0 0
Ag    6.766320000     5.860750000     0.000000000 0 0 0
Ag    9.304090000     7.325940000     0.000000000 0 0 0
Ag    7.612210000     7.325940000     2.392750000 0 0 0
Ag   10.149980000     5.860750000     2.392750000 0 0 0
Ag    5.935010000     7.341500000     4.735850000 0 0 0
Ag    8.447600000     5.862870000     4.756770000 0 0 0
Ag    6.766320000     8.791130000     0.000000000 0 0 0
Ag    9.304090000    10.256310000     0.000000000 0 0 0
Ag    7.612210000    10.256310000     2.392750000 0 0 0
Ag   10.149980000     8.791130000     2.392750000 0 0 0
Ag    5.916300000    10.266360000     4.756440000 0 0 0
Ag    8.452140000     8.799290000     4.765570000 0 0 0
C     3.357560000     5.783170000     7.006740000 0 0 0
O     3.324760000     4.641920000     7.553700000 0 0 0
O     3.396540000     6.858490000     7.703310000 0 0 0
K_POINTS automatic
3 3 1 0 0 0
