[CP2K-user] [CP2K:21744] Re: Issue related to SCF convergence

[Aditya Shukla]

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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