[CP2K-user] [CP2K:13679] Implicit solvent calculation cannot get converged

[Krack Matthias (PSI)]

No, the choice of an appropriate wavefunction optimizer depends rather on system type and setup, but OT is usually faster, especially for larger systems, and thus should be employed if possible.

M.

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of li bingxin
Sent: Dienstag, 28. Juli 2020 11:39
To: cp... at googlegroups.com
Subject: Re: [CP2K:13679] Implicit solvent calculation cannot get converged

Hi Matthias,

Thanks for your reply. Is OT method more suitable for the SCCS calculations?

Best,
Bingxin

Krack Matthias (PSI) <matthi... at psi.ch<mailto:matthi... at psi.ch>>于2020年7月28日 周二10:37写道：
Hi Bingxin

SCCS is not implemented with k points in CP2K.

Matthias

From: cp... at googlegroups.com<mailto:cp... at googlegroups.com> <cp... at googlegroups.com<mailto:cp... at googlegroups.com>> On Behalf Of li bingxin
Sent: Montag, 27. Juli 2020 11:38
To: cp2k <cp... at googlegroups.com<mailto:cp... at googlegroups.com>>
Subject: [CP2K:13670] Implicit solvent calculation cannot get converged

Dear CP2K users,

Recently I am doing a MgO slab calculation in implicit water using SCCS block of CP2K. I used the Andreussi Method and chose the CD5 as the derivative method because it requires lower CUTTOFF. However, it seems that the SCF loops cannot get converged and do not show any tendency to get converged. I have tried changing the mixing method from BROYDEN Mixing to PULAY Mixing and also using smaller mixing alpha value (0.2,0.1). However, these methods did not work in this case.

I have attached the input file as well as the output file here.
Could anyone please help me on that? I am looking forward to your reply.

Best Regards,
Bingxin
--
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 cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/14aef0b3-8bbf-4af2-af7d-e8bfab3df6dfo%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/14aef0b3-8bbf-4af2-af7d-e8bfab3df6dfo%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 cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/cda6b20bee114b75b16053be38cf2130%40psi.ch<https://groups.google.com/d/msgid/cp2k/cda6b20bee114b75b16053be38cf2130%40psi.ch?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 cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAGYY63w6pQ-Z5SxUqwwRNuqHrprqaQqFo5FupV%2BwduYbzqdVUA%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CAGYY63w6pQ-Z5SxUqwwRNuqHrprqaQqFo5FupV%2BwduYbzqdVUA%40mail.gmail.com?utm_medium=email&utm_source=footer>.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200728/617fd391/attachment.htm>