[CP2K-user] [CP2K:17258] difficult to achieve SCF convergence

Geng Sun sungengdft at outlook.com
Fri Jul 1 03:48:42 UTC 2022

Dear CP2K users,
Attached is a single point calculation with CP2K 9.1,
Since this specific structure is one image in the BAND calculation for which I don’t know exactly what is optimal multiplicity. I would like to stick to the DIAG method instead of OT method letting the SCF finds out the stable spins.
I have tried to play with many combinations for the ALPHA and BETA parameter in the mixing, as well as the smearing TEMPERATURE. However, None of them helps to converge the SCF.

One case for the bad SCF convergence is shown in the attached, and Is there any suggestion how to improve the SCF ?
Thank you very much
Best Wishes,

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