can atoms be fixed in NEB calculations in cp2k?

Maxime Van den Bossche maxime.cp.v... at
Sat Feb 17 21:34:38 UTC 2018

Dear Yun,

I'm just a regular CP2K user, but I have some experience running 
such calculations and can just give you these suggestions:

- Have you searched for similar topics in this group? E.g. this one:!topic/cp2k/WE5T3HgGSAc

- Could you turn your fairly convoluted input and structure into
a more minimal example, e.g. just H2 dissociation with standard DFT,
with one H atom fixed? That would make it easier for other people 
to understand and help out with your issue, and you may even already 
find a solution just by doing this.

- I'm actually using the ASE interface to CP2K to run NEB calculations 
(see e.g. Using the FixAtoms constraints 
in ASE, I have no problems keeping atoms fixed during a NEB run. So 
this is an alternative in case the "pure CP2K approach" turns out to 
be problematic.


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