[CP2K-user] [CP2K:17168] cutoff test didn't converged

[Sam Broderick]

Hi Lei Chen

1. Smearing is for metals without an energy gap, if I understand it 
correctly. Do MOF's have gaps?
2. Whatever gives you the most efficiency. See the tutorial on a 
convergence study (https://www.cp2k.org/howto:converging_cutoff).

Regards
Sam

On Tuesday, June 14, 2022 at 10:31:21 AM UTC+2 bty... at gmail.com wrote:

> Hi Anna,
>
>  
>
>   Thanks for your help. I still got some question about input files:
>
>  
>
>    1. Do I need to add smear section when calculating the spe or 
>    optimising the cell and structure?
>    2. Should ngrids parameter be changed after the cutoff and rcutoff 
>    increase?
>
>  
>
> Thanks for your help again.
>
>  
>
> Sincerely,
>
>  
>
> Lei Chen 
>
>  
>
> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *Anna 
> Hehn
> *Sent:* 14 June 2022 08:08
> *To:* cp... at googlegroups.com
> *Subject:* Re: [CP2K:17156] cutoff test didn't converged
>
>  
>
> 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 <bty... 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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