CI-NEB calculations

Nasir Ahmad Rajabi n.a.r... at gmail.com
Wed Sep 9 09:48:09 UTC 2015


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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