[CP2K-user] [CP2K:20993] CPASSERT failed error

[Miguel RP]

Hi - thanks a lot for the answer.
So far I've tried using 6-311ppG2d2p for O and def2-QZVP / QZVPP-MOLOPT-PBE-ae 
/ aug-cc-Q for Ti but I keep getting
the same CPASSERT error message. What other basis-sets would you recommend? 
Thanks!


El viernes, 20 de diciembre de 2024 a las 10:50:05 UTC+1, Krack Matthias 
escribió:

> Hi
>
>  
>
> one problem with your input is that you are using basis sets optimized for 
> GTH pseudopotentials instead of all-electron basis sets. Moreover, an 
> EPS_DEFAULT value of 1.0E-3 is by far too large, try 1.0E-12.
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Miguel RP <miguel... at gmail.com>
> *Date: *Friday, 20 December 2024 at 10:18
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:20989] CPASSERT failed error
>
> Hello - I am attempting to perform an all-electron calculation in CP2K by 
> changing the *POTENTIAL* keyword to *ALL* and applying the Gaussian and 
> Augmented Plane Waves (GAPW) method. While the calculations initially run 
> without issue, they consistently terminate with an error that is both 
> frustrating and difficult to 
> resolve...*******************************************************************************
>  *   
> ___                                                                       *
>  *  /   
> \                                                                      *
>  * 
> [ABORT]                                                                     
> *
>  *  \___/                             CPASSERT 
> failed                          *
>  *    
> |                                                                        *
>  *  
> O/|                                                                        *
>  * /| 
> |                                                                        *
>  * / \                                                 
> task_list_methods.F:180 *
>
>  *******************************************************************************
> At the beginning I thought It could be due to the processors grouping, so 
> I reduced  the NGRIDSkeyword but I'm getting the same error again and 
> again.
>
>
>
> I attach the CP2K input and slurm files.
>
>
>
> Thanks a lot in advance!
>
>
>
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