[CP2K-user] [CP2K:21407] CPASSERT qs initialization

[Anirudh Natarajan]

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>
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 <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.
>
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