[CP2K-user] [CP2K:17007] Re: SCF Run Not Converged for CELL_OPT of Cu2O

[Sam Broderick]

Hi Chelsea

I'm not sure about metal oxides, but the manual does mention that OT 
converges poorly with metals. I also had to avoid OT for pure Au.

Do you or anyone else know whether CELL_OPT is appropriate for non-periodic 
systems (e.g., molecules, nanoparticles).

Kind Regards

Sam
On Thursday, May 19, 2022 at 2:37:22 PM UTC+2 uri... at gmail.com wrote:

> Dear  Marcella
>
> Thank you very much for your help and the scf-coverge problem for cel-opt 
> has been solved. The results are listed as follows:
> -DIAG would perfectly solve the problem for cel-opt yet the following 
> geo-opt still fluctuated without converge under same parameter.
> - tighter EPS_DEFAULT didn't work with OT but would benefit for converge 
> with DIAG method.
> - higher PW-cutoff and changing the U_MINUS_J value both failed to 
> converge the scf cycle with OT method in my cel-opt case
>
> Thank you again for your help!
>
> Regards
> Chelsea
>
>
> 在2022年5月19日星期四 UTC+8 20:20:08<Faye Guo> 写道：
>
>>
>> Dear all
>>
>> The problem has been solved, the Diagonalisation rather than OT would 
>> converge the scf cycle and CEL-OPT.
>>
>> However, a new one occurred in the following GEO-OPT which could hardly 
>> converge with an increasing total force and DFT+U energy. I've attached the 
>> input and output and I would really appreciate the suggestions.
>>
>> Thanks in advance. 
>> Bests
>>
>> Chelsea 
>> 在2022年5月10日星期二 UTC+8 10:23:59<Faye Guo> 写道：
>>
>>> Dear  Marcella
>>>
>>> Thank you very much for your help. I've watched some of your lectures on 
>>> youtube which are of great help to me as a very beginner in cp2k and 
>>> computaional method.
>>>
>>> As to my case:
>>> 1. Smaller U-J value from 5-6.8 still failed to converge the scf cycle
>>> 2. I'm confused about whether DFT+U method is right for Cu2O 
>>> optimization as the magnetic moment is only about 0.012uB( data from 
>>> material project). And I do read some papers discussing Cu2O modeling 
>>> without +U information 
>>> 3. I've tried the DIIS minimizer method which did converge the scf cycle 
>>> but brought about an abnormal GEO-optimization result. I guess this might 
>>> related to that DIIS method is likely to give an unstable solution
>>> I'll try the other options to see if there's anyone could make it.
>>>
>>> I've uploaded the input and output files for both DIIS and CG methods 
>>> and I really appreciated your help.
>>>
>>> Bests
>>> Chelsea
>>> 在2022年5月9日星期一 UTC+8 16:38:08<Marcella Iannuzzi> 写道：
>>>
>>>> Dear Chelsea
>>>>
>>>> Some things that you can try are:
>>>> -use diagonalisation instead of OT
>>>> - use tighter EPS_DEFAULT
>>>> - higher PW-cutoff
>>>> - change the U_MINUS_J value
>>>>
>>>> Without having the output it is hard to guess what is going on. 
>>>>
>>>> Regards
>>>> Marcella
>>>>
>>>> On Sunday, May 8, 2022 at 5:16:12 PM UTC+2 uri... at gmail.com wrote:
>>>>
>>>>> Dear All, 
>>>>>
>>>>> I've been trying to perform a CELL_OPT for  Cu2O  but the calculation 
>>>>> sadly cannot converge the SCF cycles. 
>>>>>
>>>>>  I tried all possible OT preconditioners with CG as minimizer by cp2k 
>>>>> 6.1 edition which all failed and spin contamination even occurred under 
>>>>> full_all condition.  
>>>>>
>>>>> I also tried the increase of max_scf from 100 to 400 as well as the 
>>>>> energy gap from 1*10-4 to 1*10-2, yet neither of them worked.
>>>>>
>>>>> So I'm wondering if any else had these issues and found ways to 
>>>>> overcome them? And the input file is attached as follows.
>>>>>
>>>>> Any help would be much appreciated. Thanks in advance. 
>>>>> Bests
>>>>>
>>>>> Chelsea 
>>>>>
>>>>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ef62c6f3-b728-4737-bac5-afeea55d42e9n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220520/bfa27e56/attachment-0001.htm>