[CP2K-user] [CP2K:17769] CPASSERT Error in GEO OPT

[Krack Matthias (PSI)]

Hi Colin

CP2K’s cif file reader is rather basic and might not work properly for all cif file flavors. I suggest to load the cif file into Vesta and to export a POSCAR file from which the information for the CP2K inputs sections CELL and COORD can be extracted easily.

HTH

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Colin Farrington <cmf261 at scarletmail.rutgers.edu>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Wednesday, 28 September 2022 at 15:06
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17769] CPASSERT Error in GEO OPT

Hey all,

I keep getting this error when trying to do a simple GEO_OPT for a periodic unit cell.


 *******************************************************************************

 *   ___                                                                       *

 *  /   \                                                                      *

 * [ABORT]                                                                     *

 *  \___/                             CPASSERT failed                          *

 *    |                                                                        *

 *  O/|                                                                        *

 * /| |                                                                        *

 * / \                                                      topology_cif.F:240 *

 *******************************************************************************





 ===== Routine Calling Stack =====



            5 read_coordinate_cif

            4 coordinate_control_READ_COORDINATE

            3 coordinate_control

            2 topology_control

            1 CP2K

Attached is my input file and cif file. Thanks for any help



-Colin
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