[CP2K-user] [CP2K:21401] CPASSERT qs initialization

[Anirudh Natarajan]

No, I am not getting any additional information in the output file. I am
unable to run spin polarized calculations in spite of changing different
multiplicity values. Non Spin polarized calculations work more or less
properly.

On Tue, Apr 22, 2025 at 10:08 AM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
>
> Did you get additional information in the output? There should be some
> hint.
> In any case it will be something related to number of electrons and spin
> multiplicity.
>
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Anirudh
> Natarajan <anirudhnatarajan23 at gmail.com>
> Sent: Saturday, April 19, 2025 10:18 PM
> To: cp2k
> 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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