[CP2K-user] [CP2K:18689] SCF run not converged

[Krack Matthias]

Hi

A smaller ALPHA<https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/MIXING.html#ALPHA> value, e.g. 0.1 instead of the default  value 0.4, might help.

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Puneet Chandel <puneetchandel1997 at gmail.com>
Date: Friday, 21 April 2023 at 11:34
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18689] SCF run not converged
Hello Everyone

I have done geometry optimization using the crystal structure of the electrolyte, but it does not get converged in any step and shows  "Leaving inner SCF loop after reaching  1500 steps". My system contains a total of 100 atoms. During the GO some bonds between the molecules also break, can someone help me with this?

Thanks a lot

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