[Wien] should there be : one or more k points in kgen: organic material

[Travis Sefzik]

Alexei,

I have also been having problems with similar systems and was  
wondering if you had any luck yet with benzene.

I haven't had time to work on WIEN calculations lately, but have been  
trying to look at a few simple sugar systems.  In particular, I am  
looking at EFG's.

I have varied the Rmt a great deal, but that doesn't seem to help.  I  
have also (via advice in your earlier emails) scaled down the k- 
points that I am using.


I have been wondering exactly why it was suggested that you only use  
1 k-point for the isolated benzene.  Is increasing the number of k- 
points essentially increasing the number of unit cells represented in  
the calculations (please forgive my ignorance)?




-Travis





On Dec 27, 2005, at 6:30 AM, <akomolov at kiku.dk> <akomolov at kiku.dk>  
wrote:

> Dear all?
> Once I have been advised from this mailing list to set just 1 k  
> point in kgen when calculating an organic material. I believe it  
> was because bands in an organic material were supposed to be narrow  
> and E - not to change with k.
>
> I found some references [by Cornil, Bredas et.al] where the HOMO  
> and LUMO bandwidths for a number of typical organic materials were  
> reported as 0.2-1 eV broad.
>
> Taking into account such bandwidths, would there be still a  
> fundamental reason for E not to change much with k? and would your  
> advise still be to use just 1 k point in kgen?
>
> Merry Christmas
> -Alexei+
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---
Travis Sefzik
Grandinetti Group
Chemistry Department
The Ohio State University
100 W. 18th Ave.
Columbus, OH 43210

phone: (614) 292-8064
fax: (614) 292-0559
email: tsefzik at chemistry.ohio-state.edu
home: www.chemistry.ohio-state.edu/~tsefzik

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