&CONTROL
                 calculation	   = 'relax' ,
                  restart_mode      = 'from_scratch' ,
            pseudo_dir         = '/gpfs/h/eg19ma1/data_lspre441/psuedopotentials/pbe-mt_fhi' ,
            outdir        = '/gpfs/h/eg19ma1/data_lspre441/pore-3-N/size-5/epsilon/tmp',
                 prefix            ='pore-3-N',
                 forc_conv_thr     = 1.00e-03,
 /
 &SYSTEM
                       ibrav = 0,
                   celldm(1) = 70.29872268,
                         nat = 177,
                        ntyp = 3,
                     ecutwfc = 45.0 ,
                        nbnd = 371,
                
 /
&ELECTRONS
                  diagonalization='david'
                   mixing_mode = 'plain'
                   mixing_beta = 0.8
                   conv_thr =  1.0d-8
/
&IONS
     ion_dynamics      = 'damp'
     pot_extrapolation = 'second_order',
     wfc_extrapolation = 'second_order',
/
CELL_PARAMETERS 
    0.866025404  -0.500000000   0.000000000
    0.866025404   0.500000000   0.000000000
    0.000000000   0.000000000   0.340000000
ATOMIC_SPECIES
       C 12.01  C.pbe-mt_fhi.UPF
       H 1.0    H.pbe-mt_fhi.UPF
      N 14.0067    N.pbe-mt_fhi.UPF
ATOMIC_POSITIONS (angstrom)
H       13.328538786   4.874237260   0.096763404
C       14.414689489   4.892665938   0.095655102 
.
.
.
.
N       24.238395389   1.665191475   0.081681102
N       25.679991233  -0.832337705   0.080361344
N       22.797394634  -0.833126566   0.080668818
.
.
H       34.071555952  -7.088934014   0.098219149
C       34.206441960  -4.969986145   0.097145952
H       35.293392413  -4.972261704   0.097823129
K_POINTS {gamma} 


