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

[Teodoro Laino]

see also: http://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/BAND.html#desc_ROTATE_FRAMES

On 17 Jun 2014, at 16:50, Jingyun Ye <jingyu... at gmail.com> 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)  
>  
> 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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