Can CP2K fixed part of atoms when perform CI-NEB?
jingyu... at gmail.com
Mon Nov 7 03:19:05 CET 2016
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？
Thanks very much!
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