[CP2K-user] [CP2K:18415] Re: NEB-CI Distances rep too large

[nat zip]

Dear Marcella,

This fixed the problem. Thank you for your input.

Regards
Kyle

On Wednesday, February 1, 2023 at 12:53:09 PM UTC-5 Marcella Iannuzzi wrote:

>
> Yes there is something wrong.
> NEB uses a one to one connection among the atoms of the configurations 
> along the band. Atom 171 of the initial configuration moves over a path 
> connecting it to atom 171 in the final configuration. 
> Respectively, atom 170 in the initial configuration transforms into atom 
> 170 in the final configuration. 
> The displacement is calculated between atoms with the same index.
>  
>
>  F   -3.623374   10.455758   12.465138   ====> 
>  F   -3.623374   10.455758   12.465138
>
>  F   -3.622812    6.273323   12.973153    ====>   F   -3.622812  
>   6.273323   12.973153
>
> La    8.380952    6.273449    9.266408   ====>   La    8.380952  
>   6.273449    9.266408
>
>  F    3.621311   10.456022    8.758477   ====>    F    6.087493  
>   6.654405    8.013106           ∂R  = 4.59237666132189117935
>
>  F    3.621868    6.273578    9.266634   ====>     F  
>   3.621311   10.456022    8.758477          ∂R  = 4.21320088056978360828
>
> Regards
>
> Marcella
>
>
>  
>
>
>
>  
> On Wednesday, February 1, 2023 at 2:31:30 PM UTC+1 natzi... at gmail.com 
> wrote:
>
>> 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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