[CP2K-user] [CP2K:18402] Re: NEB-CI Distances rep too large

[Marcella Iannuzzi]

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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