[CP2K-user] [CP2K:17771] CPASSERT Error in GEO OPT

[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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Colin Farrington <cmf261 at scarletmail.rutgers.edu>
Sent: Wednesday, September 28, 2022 4:00 PM
To: cp2k
Subject: Re: [CP2K:17771] CPASSERT Error in GEO OPT

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.

On Wednesday, September 28, 2022 at 9:48:49 AM UTC-4 Matthias Krack wrote:
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: "cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of Colin Farrington <cmf... at scarletmail.rutgers.edu>
Reply to: "cp... at googlegroups.com" <cp... at googlegroups.com>
Date: Wednesday, 28 September 2022 at 15:06
To: "cp... at googlegroups.com" <cp... 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
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
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>.


--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/22b90aee-62dd-4b5c-8d09-1442762333a7n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/22b90aee-62dd-4b5c-8d09-1442762333a7n%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZRAP278MB07534546A74613C420AD3A679F549%40ZRAP278MB0753.CHEP278.PROD.OUTLOOK.COM.