[CP2K-user] [CP2K:18401] Re: NEB-CI Distances rep too large

[nat zip]

Dear Marcella,

Thank you for your response. I am unsure about what you mean by wrongly 
swapped. Atom 171 in the initial file is missing in the final and atom 170 
of the final is missing in the initial to create the initial and final 
replicas of the ion transport. Or am I setting it up wrong?

Regards
Kyle

On Monday, January 30, 2023 at 6:46:17 AM UTC-5 Marcella Iannuzzi wrote:

>
>
> 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
>>
>>

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