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

elbu... at gmail.com elbu... at gmail.com
Mon Nov 7 14:31:00 CET 2016


Good morning J. Ye,

I've done a few NEB calculations with CP2K in my life and I've always fixed 
the atoms with the following options:

**********
  &CONSTRAINT
    &FIXED_ATOMS
      LIST=1...45
    &END FIXED_ATOMS
  &END CONSTRAINT
  &BAND
    ALIGN_FRAMES FALSE
    ROTATE_FRAMES FALSE
...
**********

For the systems I was interested, at least, this worked fine, I always like 
to do the aligning and build the intermediate images on my own. I've used 
the CP2K versions 2.6 up to 4.1, and I've never had any problems. I would 
guess this has always worked, but I am not sure. I hope it helps. 

All the best
Fabio Negreiros R.

On Monday, November 7, 2016 at 12:19:05 AM UTC-2, J. Ye wrote:
>
> 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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