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

J. Ye jingyu... at gmail.com
Tue Nov 8 07:01:18 CET 2016


 Hi Fabio, 

I indeed included both "ALIGN_FRAMES FALSE" and "ROTATE_FRAMES FALSE" in my 
input(Please see the attachment). But I still found the atoms moves. The 
methods we use are different. I don't know how does this affect the fixed 
atoms. Do you have any idea? 

I have tested your input. Atom 1 and 3 indeed do not move. I also tried to 
switch TI-NEB to CI-NEB, the atoms are not move. So this should not be 
affected by BAND_TYPE. 

Can any expert of CP2K give us some hints on this problem? 

Thanks very much!
Best,

J. Ye

On Monday, November 7, 2016 at 2:02:05 PM UTC-6, elb... at gmail.com wrote:
>
> Hello J. Ye!
>
> Yes, I have checked. If you use only the constraint flag, indeed the fixed 
> atoms move for the other images. But if you include both "ALIGN_FRAMES 
> FALSE" and "ROTATE_FRAMES FALSE" flags in the BAND section, that does not 
> happen anymore, at least in the calculations I have performed so far. Check 
> for example the NEB input attached to this e-mail. It is very simple and it 
> runs very fast (it has no meaning, it is just an example), but you can 
> check that atoms 1 and 3, that are asked to be fixed, do not move for all 
> NEB images. Let me know if you get the same behavior as me!
>
> All the best!
>
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