NEB calculations with Quickstep, end point strucutre shifted

[Wojtek]

I found the reason for this problem. It is the option ROTATE_FRAMES which 
was enabled. After switching it off the last image is not changing any more.

On Wednesday, June 25, 2014 3:37:34 PM UTC+2, Wojtek wrote:
>
> Hi,
> I'm trying to calculate diffusion barriers on the clacite surface with NEB 
> method. I came across of a problem with distortion of the ending point 
> structure. It can be seen in following example. I've prepared 3 image 
> configurations of benzene molecule on the surface. The starting and ending 
> points are in the files conf01.xyz, conf03.xyz. After running CP2K with 
> these files I've got output structures which are in the files:  
> benzene-calcite-pos-Replica_nr_1-1.xyz,  
> benzene-calcite-pos-Replica_nr_3-1.xyz. The resulted starting position is 
> identical with the input, as expected, however the ending structure is 
> shifted. What could be a reason for such result? I'm attaching also my 
> input file. 
>
> Thanks
>
> Wojtek
>
>
>
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