[CP2K-user] [CP2K:17177] cutoff test didn't converged

[Lucas Lodeiro]

When you use smoothers for density and XC potentials, the convergence of
total energy with respect to PW cutoff is not asymptotic... it gets a
"noisy" behaviour when you approximate the convergence point. They enables
to use lower cutoff values with good results, but the convergence cutoff
test does not behave as is expected.

Regards - Lucas

El mié, 15 jun 2022 a las 6:37, Sam Broderick (<waveman68 at gmail.com>)
escribió:

> 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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