CPASSERT Error in GEO OPT

[Colin Farrington]

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

[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

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[Colin Farrington]

Thanks for your help, it is confusing since CP2K does say it can use cif files, I even tried it with a simple system like Si and it did work. I originally did export them manually but now I need to do calculations of many many cif files so manually exporting them would take too long. If anyone knows a program or website that can batch convert cif files into coordinate files (like xyz) while making sure to create all the symmetry calculations to generate all the atoms that would be the best.

[Jürg Hutter]

Hi

are you sure you have cif files with unique structures?
In you shared file I find

Cu1D Cu 0.50000 0.00000 -0.25124(10)
Cu1D* Cu 0.50000 0.00000 0.74876(10)

which results in two Cu atoms very close in space.
This was detected by CP2K and the program stopped.

regards

JH

________________________________________

From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Colin Farrington <cmf...@scarletmail.rutgers.edu>

Sent: Wednesday, September 28, 2022 4:00 PM
To: cp2k
Subject: Re: [CP2K:17771] CPASSERT Error in GEO OPT

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b7d5e1ab-055c-4481-8418-8e01a18446dan%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/b7d5e1ab-055c-4481-8418-8e01a18446dan%40googlegroups.com?utm_medium=email&utm_source=footer>.

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