[CP2K-user] [CP2K:19140] Restarting a NEB calculation

Anupriya Nyayban mamaniphy at gmail.com
Wed Jul 26 06:49:33 UTC 2023

Dear all,

Before posting this email, I searched the mailing threads for guidance on
restarting the calculation, and I followed two steps.

1) First, I attempted to use the following input file settings in the same
directory to enable the restart functionality:
@IF 1
RESTART_FILE_NAME sm-scan3-1_275.restart
I observed that the SCF steps started from the beginning instead of
resuming from where they left off. I am not sure why this is happening.

2)  If I simply use the last frame as a starting point, the energy of the
first scf step is quite high compared to the energy of the last scf step of
the first run. The energy is decreasing in the first run (till 76 steps)
but, it is shifted to the higher range (from 77th step) upon restarting the
calculation (as seen in the figure attached).

I feel I am wasting some time when I restart the calculation using the 2nd
step. If I am making any mistakes, kindly let me know as I do not want my
calculation to be wrong.

Thank you!

With regards
Dr. Anupriya Nyayban
Project Associate
Pradeep Research Group,
DST Unit of Nanoscience & Thematic Unit of Excellence,
Department of Chemistry,
IIT Madras

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