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[Riad Shaltaf <shaltaf@photon.physics.metu.edu.tr>]

Hi..
I dont know for which compund you are calculationg the energy bands,
but most probably it is a metallic one. in metalic cases you should not
rely on default values of nband. 
nband value  must be increased in such a way you include 20%-30% of the
original number of bands as extra ones , with this the energy may
converge.

I hope this might help.

On Wed, 26 Mar 2003, M.T.Storr wrote:

> 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
> 
>