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

[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.

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
>
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>
>

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