[CP2K-user] [CP2K:17004] Re: SCF Run Not Converged for CELL_OPT of Cu2O

[Faye Guo]

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 
>>>>
>>>

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