[CP2K-user] [CP2K:21403] CPASSERT qs initialization

[Krack Matthias]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Anirudh Natarajan <anirudhnatarajan23 at gmail.com>
Date: Sunday, 20 April 2025 at 13:34
To: cp2k <cp2k 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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