[CP2K-user] [CP2K:21408] CPASSERT qs initialization

[Krack Matthias]

Just drop or comment the keyword RELAX_MULTIPLICITY and specify the desired/expected multiplicity with keyword MULTIPLICITY.
The FIXED_MAGNETIC_MOMENT keyword has only an effect when smearing is activated which is not the case by default.

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Anirudh Natarajan <anirudhnatarajan23 at gmail.com>
Date: Wednesday, 23 April 2025 at 10:21
To: cp2k at googlegroups.com <cp2k at googlegroups.com>
Subject: Re: [CP2K:21407] CPASSERT qs initialization
Thanks for the clarification, if i want to work with a fixed spin state from the beginning and do not want to relax the spin/flip spins, what should i do? In addition to the multiplicity, should I just give the fixed magnetic moment, and give RELAX_MULTIPLICITY as 0?


On Wed, Apr 23, 2025 at 9:59 AM Krack Matthias <matthias.krack at psi.ch<mailto:matthias.krack at psi.ch>> wrote:
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<mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Anirudh Natarajan <anirudhnatarajan23 at gmail.com<mailto:anirudhnatarajan23 at gmail.com>>
Date: Wednesday, 23 April 2025 at 06:33
To: cp2k <cp2k at googlegroups.com<mailto: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<mailto:cp... at googlegroups.com> <cp... at googlegroups.com<mailto:cp... at googlegroups.com>> on behalf of Anirudh Natarajan <anirudhna... at gmail.com<mailto:anirudhna... at gmail.com>>
Date: Sunday, 20 April 2025 at 13:34
To: cp2k <cp... at googlegroups.com<mailto: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.
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