Follow-up Qns. to {Re: [Wien] zero energy} + cohesive E

[Steven Homolya]

On Tue, 8 Jul 2003, Stefaan Cottenier wrote:

> 
> > please remind me : in what way is the 'zero energy' defined?  When a state
> > has a certain energy, w.r.t. what is this energy measured?  I know I read
> > the answer somewhere some time ago, but I can't find it anymore.
> 
> The average of the potential in the interstitial region, as far as I
> remember.
> 

Does that mean we can compare energies of different systems by calculating
the average of the potential in the interstitial region? ...  as opposed,
say, doing one atom in a large cell calculations for all constituent
atoms... which BTW does not work at 30 bohr, as the FAQ suggests. NN
crashes with anything more than 28.25 bohr (tested only with Al & Cu).  
Has anyone else run into the same problem while doing cohesive or free
atom energy calculations?

-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University, VIC 3800
Australia
Tel: +61 3 9905 3694
Fax: +61 3 9905 3637