CI-NEB calculations

[Nasir Ahmad Rajabi]

Hi Conrad,

Thanks for the quick reply. I am working on a 15 atoms Rh complex as a 
test, so this kind of system is not large to not to be converged in 24 
hours, I assume. 
The type of function that I'm using is PBE and the box size is large 
enough; I did plot the energy profile, it looks quite reasonable; and 
transition state structure is what I want as well.

I attached these two files for more clarification ( Energy Profile and Trajectory 
File).

Thanks,
Nasir



 BAND TYPE                     =                                         
 CI-NEB
 BAND TYPE OPTIMIZATION        =                                           
 DIIS
 STEP NUMBER                   =                                           
   63
 NUMBER OF NEB REPLICA         =                                           
   16
 DISTANCES REP =        0.413103        0.417538        0.427866       
 0.450718
                        0.490582        0.551013        0.624194       
 0.679018
                        0.698048        0.710425        0.414412       
 0.434663
                        0.466947        0.476874        0.472343
 ENERGIES [au] =     -156.225794     -156.226224     -156.226055     
-156.225758
                     -156.225333     -156.224749     -156.223892     
-156.222365
                     -156.218487     -156.209512     -156.203999     
-156.205623
                     -156.207505     -156.208043     -156.208360     
-156.206615
 BAND TOTAL ENERGY [au]        =                           
 -2499.46535599070148
 *******************************************************************************
 *******************************************************************************
 RMS DISPLACEMENT =   0.00023     [ 0.00010]                               
( NO)
 MAX DISPLACEMENT =   0.00116     [ 0.00020]                               
( NO)
 RMS FORCE        =   0.00023     [ 0.00030]                               
      (YES)
 MAX FORCE        =   0.00118     [ 0.00080]                               
     ( NO)


On Wednesday, September 9, 2015 at 2:15:00 PM UTC+1, Conrad wrote:
>
> Hi Nasir,
>
> I'm not familiar with NEB, but I think one of the first responses you'll 
> get from someone more knowledgeable will be to request a larger section of 
> your output file. 
>
> Additionally, what is the system you are studying? How many atoms are 
> there?
> You ran on ARCHER, but how many cores did you use? 24 hours may not 
> necessarily be unreasonable. One would need more information to make that 
> judgement.
>
> Best wishes,
> Conrad
>
>
>
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