[Wien] Problem in calculating DOS

[layton baker]

I'm not in front of my linux system but this is what I would think the 
graphene unit cell would be:

H   LATTICE,NONEQUIV.ATOMS:  
2                                                
MODE OF CALC=RELA unit=ang 
                                                  
  2.008  2.008  10.00  90.000000 90.000000 120.000000 

ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
ATOM  -2: X=0.66666666 Y=0.33333333 Z=0.00000000


I set the c vector length to 10 angst to give some vacuum between 
layers...c-vector=2.68 angst. would be a compressed graphite simulation.

Also, I don't know much about graphene but I thought the C-C bond length 
was about 1.42 angst. which would lead to a,b-vectors equaling 2.008 
angstroms (that's what I used).

cheers!

Layton

Jack Stean wrote:
> Dear users:
>
> I want to calculate DOS of a 2D layer of graphite
> (which is called graphene).
> This lattice has 2 inequivalant atoms at (1,0,0) and
> (1,1,0). I use hexagonal (H) lattice.
> But when I run "x nn" I face "ERROR: Mult not
> equal...".
>
> My initial files are attached. can anyone help me to
> solve this problem?
> Thanks in advance.
>
> Jack
>
>
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