[CP2K-user] [CP2K:21406] CPASSERT qs initialization

[Krack Matthias]

The default for RELAX_MULTIPLICITY is zero and very small positive values are used typically to promote spin flips. A large value of -1 (Hartree) doesn’t seem to make much sense.

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Anirudh Natarajan <anirudhnatarajan23 at gmail.com>
Date: Wednesday, 23 April 2025 at 06:33
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:21405] CPASSERT qs initialization
Thanks for the responses, I have fixed the geometry issue.
I want to fix the spin and do not want to relax it, based on the multiplicity i am giving it in the beginning.
So do the keywords FIXED_MAGNETIC_MOMENT and  RELAX_MULTIPLICITY  be the reason behind the error?

I am using RELAX_MULTIPLICITY -1 here. Could it be the problem?
On Tuesday, April 22, 2025 at 12:41:12 PM UTC+2 Krack Matthias wrote:
Hi

I cannot reproduce the error with the provided input. I get the error that the distance between the atoms 26 and 19 is zero.

Best

M.

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Anirudh Natarajan <anirudhna... at gmail.com>
Date: Sunday, 20 April 2025 at 13:34
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:21394] CPASSERT qs initialization
 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                   qs_environment.F:1556 *
 *******************************************************************************

Can someone help me point out at the exact nature of this error? This happens to be a very repetitive error for me inspite of changing orbitals, smearing, kpoints and so on.
--
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+uns... at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/91ad7821-8d19-430d-9bcd-a55c91ceb772n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/91ad7821-8d19-430d-9bcd-a55c91ceb772n%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<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/68346e7c-f3f0-47f4-8ef8-59335af790c8n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/68346e7c-f3f0-47f4-8ef8-59335af790c8n%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 visit https://groups.google.com/d/msgid/cp2k/ZRAP278MB08270D6CF59D73EE38EF3EECF4BA2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250423/a466c798/attachment-0001.htm>