[CP2K-user] [CP2K:20503] Re: NEB-CI Distances rep too large

[Tian-Ning Chen]

Dear Dr. Iannuzzi

Just a quick questions I cannot figure it out. What is the unit of  
DISTANCES REP in the output file? In addition, what is the unit of K_SPRING 
in BAND section in input file?

CP2K input reference BAND 
https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/BAND.html

Thank you.

Sincerely, 

Tian-Ning Chen

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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