&CONTROL
 restart_mode='from_scratch',
 pseudo_dir ="/home/ucfbcoh/PSEUDO", 
 tstress = .true.
 tprnfor = .true.
 nstep = 200 ,
 disk_io = 'none',
 calculation='vc-relax',
/
&SYSTEM
  ibrav       = 0,
  nat         = 24,
  ntyp        = 2,
  occupations = 'smearing', smearing = 'mp', degauss = 0.005,
  ecutwfc = 70, ecutrho=1000,
  input_dft = 'VDW-DF2',
/

&ELECTRONS
  electron_maxstep = 1000,scf_must_converge=.FALSE.,mixing_ndim=7,
  conv_thr    = 1.D-8,
  mixing_beta = 0.3D0,
 startingwfc='random',
/


&IONS
 ion_dynamics = 'bfgs' ,
/

&CELL
  cell_dynamics = 'bfgs',
  cell_factor   = 3.0D0,
  press         = 1.D3,
  cell_dofree   = 'all',
/

ATOMIC_SPECIES
C 12.0107 C.pbe-mt_gipaw.UPF 
H 1.00794 H.pbe-vbc.UPF 

ATOMIC_POSITIONS crystal
C 0.928632 0.124013 0.922857
C 0.864592 0.782346 0.0302462
C 0.530502 0.456923 0.358497
C 0.454326 0.705504 0.658249
C 0.706365 0.723476 0.401515
C 0.11642 0.376988 0.984409
H 0.353826 0.373201 0.723838
H 0.364587 0.782346 0.530242
H 0.0304979 0.456923 0.858493
H 0.206361 0.723476 0.90151
H 0.176772 0.106485 0.679493
H 0.51757 0.046338 0.550435
C 0.428637 0.124013 0.422862
C 0.767245 0.452404 0.0975717
C 0.777806 0.0422114 0.312934
C 0.954331 0.705504 0.158254
C 0.605138 0.787632 0.267978
C 0.0175741 0.0463381 0.0504399
H 0.85383 0.373201 0.223842
H 0.267241 0.452404 0.597567
H 0.277801 0.0422114 0.81293
H 0.105134 0.787632 0.767974
H 0.676777 0.106485 0.179498
H 0.616424 0.376988 0.484414

K_POINTS {automatic}
4 4 4  1 1 1

CELL_PARAMETERS bohr
  4.18988	0	0	
  -1.10744	12.4203	0	
  -1.77956	-3.17069	12.0643	

