NEB calculations with Quickstep, end point strucutre shifted

[Wojtek]

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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