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

[Steven Homolya]

On Tue, 8 Jul 2003, Stefaan Cottenier wrote:

> 
> The energy that plays a role for calculating cohesive energies is the total
> energy :ENE, for which the zero has an absolute meaning: if you would bring
> all electrons and all nuclei of your unit cell at infinite distances from
> each other, then you would need :ENE Ry.
> 

Thanks for the info.

> You're right about nn: it crashes as soon as the interatomic nn-distance is
> larger than 20 bohr, which for an fcc lattice happens for a lattice constant
> larger than 28.25. Strange, wasn't this limit increased in one of the
> updates?
> 

The version I'm using is supposed to have all updates till end of April.

Steve

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