CI-NEB calculations

[Marcella Iannuzzi]

Dear Nasir,

have you considered the possibility that your convergence criteria are too 
tight?
Is there anything relevant that is still energy in the reaction path after 
63 NEB iterations?
You could check the total energy of the band, or the energy and structure 
of the TS, the energy barriers.
If nothing is changing anymore, you can safely stop your NEB simulation.
regards 
marcella

On Wednesday, September 9, 2015 at 11:20:14 AM UTC+2, Nasir Ahmad Rajabi 
wrote:
>
> Hi dear CP2K users,
>
> I'm quite new in CP2K; I am doing CI-NEB calculations to locate transition 
> state, but I don't know why after 24 hours calculations in ARCHER, it dose 
> not converged. 
> I checked the output file and found these:
>
>
>  *******************************************************************************
>  RMS DISPLACEMENT =   0.00024     [ 0.00010]                        ( NO)
>  MAX DISPLACEMENT =   0.00152     [ 0.00020]                        ( NO)
>  RMS FORCE        =   0.00024     [ 0.00030]                               
> (YES)
>  MAX FORCE        =   0.00152     [ 0.00080]                               
> ( NO)
>
>  *******************************************************************************
>
> I am wondering how to deal this problem; so could anyone with the same 
> problem help me? 
> The input file is attached.
>
>
> Thanks,
>
>
> Nasir
>
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