[CP2K-user] [CP2K:17156] cutoff test didn't converged

[Anna Hehn]

Dear Lei Chen,

I would recommend to try out larger cutoffs when dealing with MOFs,
starting e.g. with a CUTOFF of 900 and a REL_CUTOFF of 80.

Best regards,

Anna


Am Mo., 13. Juni 2022 um 20:37 Uhr schrieb LEI CHEN <bty038 at gmail.com>:

> Hi ,
>
>   I 'm doing the test of optimising the cutoff test according to the cp2k
> page (periodic MOF structure ). what I  tried is from 300 to 500. however,
> I found that there got some value that is hard to reach SCF convergence
> (300, 420, 430, 460, 470) or converged at a strange value that don't follow
> the trend (when you enhance the cutoff value ,it would converge near one
> value, 410, 450, 480 490)
> 310    -538.32547
> 320    -538.32534
> 330    -538.32417
> 340    -538.32417
> 350    -538.32287
> 360    -538.32287
> 370    -538.32287
> 380    -538.32287
> 390    -538.32287
> 400    -538.32287
> 410    -538.33887
> 440    -538.32259
> 450    -538.33843
> 480    -538.33901
> 490    -538.33901
> 500    -538.32268
>
>   could anybody help me with that. the input file is attached. thanks a
> lot for any help.
>
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