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

[Anupriya Nyayban]

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
&EXT_RESTART ON
RESTART_DEFAULT F
RESTART_FILE_NAME sm-scan3-1_275.restart
RESTART_POS T
RESTART_COUNTERS T
RESTART_VEL T
RESTART_THERMOSTAT T
&END EXT_RESTART
@ENDIF
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

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAA3WfUgwFLOABT6jXJN46RQrxSL51mRqbF0si5p31ZzrtXnKGA%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230726/cf26caee/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: e_vs1.png
Type: image/png
Size: 24547 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230726/cf26caee/attachment-0001.png>