[Wien] Convergence problem

[stargmoon]

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?
 
Thanks in advance!
 
Stargmoon
 
Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:

> I am trying to calculate a Platinum atom in a box. The problem is, that
> no convergence can be reached even after 100 iterations. The charge
> distance seems to oscilate between values of 0.04-0.01.

As discussed previously, one should use a F-centered cubic cell with a
sufficiently large lattice parameter (test it).

I don't think it is a problem of GGA, not would I use empty spheres!!

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...


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