Hi Kevin

Thank you for your offer,
I had a quick look at my .innes files once more before sending them to you and
realised that for one of them I had forgotten to change the onset energy!
problem solved : )

best wishes
Rebecca

In message <4DBD1748ABCE3F4A84ADAEF6035BC3D801893975@xmail.ruca.ua.ac.be>
wien@zeus.theochem.tuwien.ac.at writes:
> Hi Rebecca,
> I cannot remember such a thing from similar calculations I did a long time ago.
> I assume it's not a trivial mistake like specifying atom 1,1 in one case.innes
and atom 1,0 in the other?  Or using different alfa/beta integration?
>  
> Feel free to send me your calculations, I'll take a look at them.
>  
> Kevin.
>  
> 
> 	-----Oorspronkelijk bericht----- 
> 	Van: Rebecca Nicholls [mailto:rebecca.nicholls@st-catherines.oxford.ac.uk] 
> 	Verzonden: wo 6/2/2004 11:59 
> 	Aan: wien@zeus.theochem.tuwien.ac.at 
> 	CC: 
> 	Onderwerp: [Wien] elnes of graphene
> 	
> 	
> 
> 
> 	Dear Wien Users
> 	
> 	I am currently calculating the elnes for graphene.  I am doing this by increasing
> 	the c parameter in a ABAB graphite unit cell.  I compared my results to a
> 	calculation of graphene sheets stacked in an AAAA arrangement with the same
> 	spacing. 
> 	
> 	The ABAB structure has 2 inequivalent atoms, each with a multiplicity of 2.  The
> 	AAAA stracture hace one inequivalent atom also with a multiplicity of 2.  When I
> 	compare the DOS of the two structures, they are similar.  If I compare the ELNES
> 	from the AAAA structure with that of one of the inequivalent atoms in the ABAB
> 	structure, it's about a factor of 2.5 smaller.
> 	
> 	If anyone has any thoughts on the matter I would be very grateful!
> 	
> 	best wishes
> 	
> 	Rebecca Nicholls
> 	
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