[CP2K-user] [CP2K:20990] CPASSERT failed error

[Krack Matthias]

Hi

one problem with your input is that you are using basis sets optimized for GTH pseudopotentials instead of all-electron basis sets. Moreover, an EPS_DEFAULT value of 1.0E-3 is by far too large, try 1.0E-12.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Miguel RP <miguelrpov42 at gmail.com>
Date: Friday, 20 December 2024 at 10:18
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:20989] CPASSERT failed error
Hello - I am attempting to perform an all-electron calculation in CP2K by changing the POTENTIAL keyword to ALL and applying the Gaussian and Augmented Plane Waves (GAPW) method. While the calculations initially run without issue, they consistently terminate with an error that is both frustrating and difficult to resolve...*******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                 task_list_methods.F:180 *
 *******************************************************************************
At the beginning I thought It could be due to the processors grouping, so I reduced  the NGRIDSkeyword but I'm getting the same error again and again.


I attach the CP2K input and slurm files.


Thanks a lot in advance!


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