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["M.T.Storr" <m.t.storr@reading.ac.uk>]

Hi,

I am just starting out in the world of DFT and am therefore trying to set 
up calculations on some compounds of interest. However when I try to run 
an energy calcualation on a fixed geometry the run keeps crashing and 
states increase the nband value.
My question is how doe sone determine the value of nbands to use? I am 
sure that it will be someting straightforward, but I have not found out 
how at present.

Many thanks and aplogies if this is too simple a question

Mark


-- 
Mark T. Storr
Research Fellow
School of Chemistry
University of Reading
PO Box 224
Whiteknights
Reading
Berkshire
RG6 6AD
Tel: +44 (0)118 9875123 Ext. 7415
E-mail: M.T.Storr@reading.ac.uk