[CP2K-user] [CP2K:21743] Re: Issue related to SCF convergence

[Kaustubh Pathak]

On Thu, 14 Aug 2025 at 16:18, Kaustubh Pathak <kaustubhpathak936 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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