[CP2K-user] [CP2K:21742] Issue related to SCF convergence

[Kaustubh Pathak]

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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