[CP2K:5419] What's the reason cause the energy of last image increase after BAND optimization converged for transition state search?

[Jingyun Ye]

Hi, Teo

Finally, I figure out. Only when I include all those three parameters in 
the BAND calculation will not optimize the first and last images. 

Thanks for your suggestion.

On Tuesday, June 17, 2014 11:54:23 AM UTC-4, Teo wrote:
>
> see also: 
> http://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/BAND.html#desc_ROTATE_FRAMES
>
> On 17 Jun 2014, at 16:50, Jingyun Ye <jing... at gmail.com <javascript:>> 
> wrote:
>
> Hi, all
>
> I am trying to use Climb NEB to search the transition state for a 
> reactions. For instance, I have 7 images, first one is reactant, last one 
> is product. After the CI-NEB done, the energy of last image goes up which 
> is higher than the energy of product. See the picture below, blue line is 
> the data from CP2K, every dot is the energy of each image, red line is same 
> with blue line, except I use the energy of reactant and product to replace 
> that of image 1 and image 7. 
>
> I have specify the ALIGN_FRAMES F, OPTIMIZE_END_POINTS F. (Am I right, F 
> means do not optimize the last image)  
>   
> <https://lh3.googleusercontent.com/-SKgCEki_qzA/U6BT5YYd7QI/AAAAAAAAAM0/qSu0mtcPeMA/s1600/Untitled.png>
> In VASP, the first image (reactant) and last image (product) are not 
> changed after the CI-NEB converged.  
>
> Thanks very much!
>
>
>
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