[CP2K-user] [CP2K:21402] CPASSERT qs initialization

[Jürg Hutter]

This is where it fails (assuming Version 2025)

            ! The simplist spin distribution is written here. Special cases will
            ! need additional user input
            IF (MODULO(nelectron + multiplicity - 1, 2) /= 0) THEN
               CPABORT("LSD: try to use a different multiplicity")
            END IF

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Anirudh Natarajan <anirudhnatarajan23 at gmail.com>
Sent: Tuesday, April 22, 2025 11:44 AM
To: cp2k at googlegroups.com
Subject: Re: [CP2K:21401] CPASSERT qs initialization

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<mailto: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<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>>
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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