How to restart IT-NEB calculation

Zhendong Guo zhendon... at gmail.com
Thu Sep 15 11:23:41 CEST 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
-------------------------------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160915/a08547a5/attachment.html>


More information about the CP2K-user mailing list