can atoms be fixed in NEB calculations in cp2k?

anyu... at gmail.com anyu... at gmail.com
Thu Feb 15 10:35:45 UTC 2018


Dear all,

I want to fix some atoms in CI-NEB calculations with cp2k by using 
"CONSTRAINT FIXED_ATOMS", however, the results show that the atoms I want 
to fix changed there positions a lot. For example, in my input file, I want 
to fix two O atoms, but the results shown they are not fixed at all. So 
far, I hadn't find the solution.

Could anyone please help to see where are the errors? Thanks a lot in 
advance.

Best,
Yun
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