[CP2K-user] [CP2K:17565] CPASSERT failed

[Krack Matthias (PSI)]

Hi Mohammad

The current CP2K release 2022.1 prints in that case the more informative error message: “PRECONDITIONER FULL_ALL is not compatible with ROTATION.”

HTH

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Mohammad Izadi <izadi0511 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Sunday, 28 August 2022 at 06:42
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17561] CPASSERT failed

Dear CP2K developers,

I have got the frequent error called "CPASSERT failed", I have gone through the discussions within the group to find solution but I could not solve the error! Whenever I remove the NO radical from the system and make comment some relative lines in input file it dose work properly for pure water. In- and output files are attached for both of the systems. I am using version 5.1of cp2k. I highly appreciate any help.


*******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                            qs_scf.F:785 *
 *******************************************************************************


 ===== Routine Calling Stack =====
            6 init_scf_loop
            5 scf_env_do_scf
            4 qs_energies
            3 qs_forces
            2 qs_mol_dyn_low
            1 CP2K



Best regards,
Mohammad Ebrahim Izadi
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