SCF loop can not converge with using hybrid functional

[jiabo]

Hi Marcella

Thanks for your reply, I have tried to run some tests according to your 
suggestions, but failed. Adjusting the EPS_SCHWARZ from 10^-7 to 10^-10 
will increase huge computer memory, so currently I can not run a job this 
optimised parameter, and increasing CUTOFF_RADIUS does not help to 
converge, neither. Do you know anyone who has calculated the metal system 
with hybrid functional implemented  in CP2K successfully?

ciao
Jiabo 

On Wednesday, 28 October 2015 16:26:34 UTC, Marcella Iannuzzi wrote:
>
> Hi Jiabo,
>
> Probably both EPS_SCHWARZ and CUTOFF_RADIUS are not optimal. 
> I would use something between 10^-10/10^-12 for the first and more than 10 
> for the cutoff.
> best
>
> Marcella
>
>
>>
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