[CP2K-user] [CP2K:12481] Energy changes abnormally in OT method during the GEO_OPT

[Xiaokun]

Dear Patrick Gono,
      
Thanks for your suggestions. I will try your recommendation. 
Yours sincerely,

Xiao-kun

在 2019年11月10日星期日 UTC+8上午1:52:13，Patrick Gono写道：
>
> Dear Xiao-kun,
>
> Looking at your output, I noticed the value of the convergence parameter 
> to be "stuck" in some of the SCF loops. I have encountered this issue while 
> using the FULL_ALL preconditioner. Switching to FULL_SINGLE or 
> FULL_SINGLE_INVERSE solved the problem for me, although I did not dig 
> deeper to understand what the actual underlying issue was that caused this 
> behaviour.
>
> In my case, the system was semi-metallic under PBE, with a very low band 
> gap. Even though I used a tiny value for ENERGY_GAP, and a near-optimized 
> starting geometry, some SCF loops turned pathological very much like in 
> your case. Switching to FULL_SINGLE apparently resolved the issue.
>
> I am also open to any further suggestions or explanations by other experts 
> in the community, though.
>
> Yours sincerely,
> Patrick Gono
>
> On Fri, Nov 8, 2019 at 5:40 PM Xiaokun <zha... at gmail.com <javascript:>> 
> wrote:
>
>> Hi，everyone！
>>
>> I am new one to CP2K and I am doing a Geo-optimization in a MOF. In the 
>> input file, I use the OT method, constrain the most atomes obtained from 
>> the experiment and relax the NO3- in the MOF cell. I want to find the 
>> resonable positions of the NO3- , cause the experiment cannot sure where 
>> NO3- it is.  And there seems to some errors in my output file. The energy 
>> changes abnomally in a scf. Did I set some keywords wrong？Can anyone give 
>> me some suggestions about my claculation? Attached are my input and output 
>> files. Thank you.
>>
>> Best wishes.
>>
>> Xiao-kun
>>  
>>
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