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

akomolov at kiku.dk akomolov at kiku.dk
Tue Dec 27 12:30:48 CET 2005


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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