[gpaw-users] difference in convergence behavior between versions

[Alfredo Palace Carvalho]

Hi,

An issue unrelated to my previous email, I don't really know if it is 
just the way it is/should be or if there's really something fishy in 
here:
I have recently updated gpaw to the newest stable (0.10.0.11364), 
previously I had been using version gpaw-0.9.1.11146.
A single point calculation which took, with the older version, 26 SCF 
cycles to converge, now takes 50 iterations with the new version.
The final results are close but not equal: -235.026624 vs. -235.026593
At first I thought it could be due to different setups files, but using 
the new version with the new setups and the old ones I just get the same 
results.
While the two versions of gpaw have been using also different versions 
of ASE, I think I have also excluded the influence of such, because 
running the old gpaw with the new ASE gives the same results (less 
iterations) than if using the old ASE.
So, the difference has to be due to changes in gpaw.
I would have accepted it as normal if there was only some slight 
difference. But, now, it takes the double of the previous number of 
iterations. I thought it was too much! What do you think? Is it not 
surprising?

Cheers,
Alfredo