Can CP2K fixed part of atoms when perform CI-NEB?

J. Ye jingyu... at gmail.com
Mon Nov 7 03:19:05 CET 2016


Hi, 

 I want to perform CI-NEB to search transition state for catalytic 
reactions. However, my system is very big ~600 atoms. So I want to fixed 
most of atoms when doing CI-NEB. I know VASP can do this. But previous CP2K 
version can not do this. Is there any recent CP2K version can do this´╝č 


Thanks very much!

   
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