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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