[CP2K:7109] Re: SCF loop can not converge with using hybrid functional

S Ling lingsa... at gmail.com
Mon Nov 2 13:37:37 UTC 2015


Perhaps you should avoid hybrid-DFT for metallic systems. The screening
technique doesn't work very well for metallic systems, and that's the
reason why you need to use tighter threshold for EPS_SCHWARZ.


On 2 November 2015 at 12:56, jiabo <lejia... at 163.com> wrote:

> 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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