SCF loop can not converge with using hybrid functional

jiabo lejia... at
Mon Nov 2 12:56:05 UTC 2015

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?


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list