[CP2K-user] [CP2K:18398] Re: NEB-CI Distances rep too large

[Marcella Iannuzzi]

Dear Kyle

By a quick look into your initial and final structures, it seems to me that 
you wrongly swapped atom 170 and 171. 
Regards
Marcella 

On Sunday, January 29, 2023 at 7:13:10 PM UTC+1 natzi... at gmail.com wrote:

> Hello CP2K users,
>
> I am doing a fluoride ion transport NEB-CI calculation with 2x2x2 LaF3, a 
> known fluoride ion conductor. The calculation runs, but the distances 
> between the replicas are larger than the length of the ion transfer in 
> question (the distance between the two fluoride atoms is only 2.79 Å). The 
> energy differences are also very high (up to 5.5eV below).
>
>  *******************************************************************************
>  BAND TYPE                     =                                         
>  CI-NEB
>  BAND TYPE OPTIMIZATION        =                                           
>  DIIS
>  STEP NUMBER                   =                                           
>    46
>  NUMBER OF NEB REPLICA         =                                           
>     6
>  DISTANCES REP =        2.425611        3.015968        4.084716       
>  3.955761
>                         4.362458
>  ENERGIES [au] =    -5003.850194    -5003.807430    -5003.704672   
>  -5003.685870
>                     -5003.696118    -5003.835012
>  BAND TOTAL ENERGY [au]        =                           
> -30022.53790402270897
>
>  *******************************************************************************
> Any help with this would be appreciated.
>
> Thanks,
> Kyle
>
>

-- 
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/f733c248-c432-458b-969a-81adfeb03080n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230130/fe72f819/attachment-0001.htm>