&CONTROL
    calculation   = "nscf"
    prefix        = 'GrapZZ'
    restart_mode  = 'from_scratch'
    outdir        = "/media/dell/9a42a998-e64f-4375-84ab-c12aef9b5c04/ankit/QuantumEspresso/Work/Output/TransCoffe/GrapLDA" 
    pseudo_dir    = "/home/dell/QuantumEspresso/Work/Poten"
!    tprnfor       =.true.,
!    tstress       =.true.,
    verbosity     =  'high' 
/

&SYSTEM
    a                         =  9.00000e+00
    b                         = 34.99998e+00
    c                         =  2.46103e+00
    degauss                   =  1.00000e-02
    ecutrho                   =  4.20000e+02
    ecutwfc                   =  4.20000e+01
    ibrav                     =  8
    nat                       =  14
    ntyp                      =  2
!    nbnd                      =  51
!    input_dft                 ='pbe',
    occupations               ='smearing',
    smearing                  ='mv',
    degauss                   =0.005d0,
!    nosym                    = .true.
/

&ELECTRONS
    conv_thr         =  1.00000e-08
    electron_maxstep =  200
    
/
&ions
/

K_POINTS {automatic}
1  1  101  0 0 0

ATOMIC_SPECIES
C    12.0107   C.pz-vbc.UPF
H    1.00784   H.pz-vbc.UPF

ATOMIC_POSITIONS {angstrom}
C        6.3483307473     16.3742530200      1.8547320967                 
C        6.3485347341     18.5123533880      0.6241910447                 
C        6.3469290303     20.6364501390      1.8546954147                 
C        6.3129711611      9.9438506130      0.6242062318                 
C        6.3322422883     12.0944964180      1.8547224448                 
C        6.3438394731     14.2353113450      0.6242343387                 
C        6.3408988833     13.5257151150      1.8547506467                 
C        6.3474791281     15.6646343360      0.6242192067                 
C        6.3487709983     17.8054801140      1.8547134727                 
C        6.3475458401     19.9561597280      0.6241843307                 
C        6.3266249271     11.3876131460      0.6242008868                 
C        6.3059733553      9.2635858210      1.8547192678                 
H        6.3457728893     21.7283845020      1.8546212667                 
H        6.2946265763      8.1717123140      1.8546501908    
