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

[Yuelin Li]

Here is it. Thanks.

On 12/2/2010 9:46, Ask Hjorth Larsen wrote:
> 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
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