[gpaw-users] : gpaw.KohnShamConvergenceError: Did not converge!

[Ask Hjorth Larsen]

Hi

On Thu, 2 Dec 2010, Yuelin Li wrote:

> Taking all the advice, I expanded the cell and removed the periodicity. Now
> I cannot even get the ground state to converge. Here is the script and the
> error message. I did try different nband and cell size and resolution. There
> might be something I overlooked?

The first thing to look at is usually how "badly" it doesn't converge. 
Could you send the log file?

Regards
Ask