[Wien] Convergence problem

[Steven Homolya]

On Thu, 30 Oct 2003, stargmoon wrote:

> Dear Peter Blaha,
>  
> By saying  "I would use a much smaller value of RKMax at the beginning (to make sure not to get problems from this). You can increase it later..."
>  
> Do you mean the overcompleteness?  

>  I meet a convergence problem in iron included compound recently, too.
> At first I use RKmax=7.0 (the plane waves per atom is about 75), it
> seems easier to get converged. However when I tried to increase the
> RKmax to 7.5, I can't get converged charge. But the energy converged
> very well. The total energy difference is 10mRy for different RKmax.
> Do you think I don't need to increase the RKmax at all?
>  

Maybe you have a small RMT atom in your compound... In the quantity
R*Kmax, R is the smallest RMT in your unit cell.

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