How to restart IT-NEB calculation
Zhendong Guo
zhendon... at gmail.com
Thu Sep 15 09:23:41 UTC 2016
Dear everyone
I am Zhendong Guo, a phd student in EPFL. Nowadays, I am using CP2K
package to
do IT-NEB calculation. I am trying to restart it, but I am not clear how
to write the input files. I guess it should be like that:
&EXT_RESTART
RESTART_FILE_NAME neb_n10-1_58.restart
&END
Here, the file 'neb_n10-1_58.restart' is the restart file from the last
step.
Could you let me know that the way I restart my NEB calculation is right
or not?
I am looking forward to your reply.
Best regards
--
Zhendong Guo
Phone: +41786943316
Email: zhendon... at gmail.com
zhendo... at epfl.ch
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