[CP2K-user] [CP2K:21746] Re: Issue related to SCF convergence

[Johann Pototschnig]

A smaller value of alpha should be better (e.g. 0.1)

How certain are you that you threshold are converged:
      CUTOFF  400
      REL_CUTOFF  55

On Thursday, August 14, 2025 at 1:54:54 PM UTC+2 Aditya Shukla wrote:

> The step size should be 0.5, as you are using H (in CH4). Additionally, 
> you have set a very tough eps_default value; check by increasing it to -10 
> or -9 and use eps_scf explicitly. Use eps_scf explicitly and put its value 
> 1.0E-05. I am also learning CP2K, but if you'd like, you can try it out...
>
> On Thursday, August 14, 2025 at 4:23:52 PM UTC+5:30 Kaustubh Pathak wrote:
>
>>
>>
>> On Thu, 14 Aug 2025 at 16:18, Kaustubh Pathak <kaustubh... at gmail.com> 
>> wrote:
>>
>>> After adding methane to the Mo2C + KCl system the SCF is not converging 
>>> for many in-between steps in the MD run. Even I changed the mixing 
>>> parameter (alpha) but it didn't work. Please let me know what changes I 
>>> should make in the SCF block. I have attached the input file and output 
>>> file. Please let me know which algorithm and mixing method will give me 
>>> better results.
>>>  sys.inp 
>>> <https://drive.google.com/file/d/1F0wt1zqI6xOstIfcRmdS_RvOOH8G8PAk/view?usp=drive_web>
>>>  sys.out 
>>> <https://drive.google.com/file/d/1JwiCkOyEK1-yEc9uEintlJRxnZjzkwjk/view?usp=drive_web>
>>>
>>

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