[CP2K-user] [CP2K:18503] Something unusual happened in my SCCS calculation

[Krack Matthias]

Hi Janson

I would say that nothing «unexplainable” happened, just read the CP2k output. CP2K informs you that the “SCCS iteration cycle did not converge in 200 steps”. This happened already in the first SCF iteration step and thus everything thereafter becomes unreliable. The reasons for convergence failure can be manifold. Firstly, you should ensure that your system converges safely without SCCS activated. Then you can switch on the implicit solvent.

HTH

Matthias

From: 'Janson Shi' via cp2k <cp2k at googlegroups.com>
Date: Wednesday, 1 March 2023 at 05:28
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18504] Something unusual happened in my SCCS calculation
Dear sir,

I have used the SCCS model to calculation my COF+H2O system. However, as shown in the picture, something unexplainable happened in my calculation. The corresponding files have been attached, please give me some instructions to solve the problem.

Really appreciate your help all the time!

Best regards,
Janson Shi
[cid:47b3de03-046f-430d-a3c5-706fa071108e]
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/09a5116e-0131-4665-9b6c-8cee12997aden%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/09a5116e-0131-4665-9b6c-8cee12997aden%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827F0DCBA77DF7FAE44E223F4AD9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230301/1a883c08/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1677642684888.jpg
Type: image/png
Size: 62028 bytes
Desc: 1677642684888.jpg
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230301/1a883c08/attachment-0001.png>