[CP2K-user] [CP2K:21545] Forces not equivariant upon molecule rotation

[Harry Richardson]

Hi I am running some energy+force calculation of a single benzene molecule 
using WB97X-D (benzene.inp). 

In order to test the equivariance of the force calculations I have rotated 
the molecule by 180 degrees around the vector [0.5,0.5,0.5] via the file 
rotation.ipynb. 

I then calculate the forces for both (forces_0, forces_180) and use the 
file equi_checker.ipynb to rotate the forces back to the original space and 
compare them. 

When I do this the forces do not appear equivariant at all, in fact the 
magnitude of the difference in forces is of the order of the forces 
themselves i.e. converting force to ev/A: 

sum absolute difference 270 deg rotation: 1.651721858651293 eV/A sum 
absolute difference 180 deg rotation: 1.5320346141088304 eV/A sum absolute 
difference 90 deg rotation: 0.6562673988482665 eV/A

and this is when the total absolute forces themselves are ~1.55ev/A

Does anyone have any ideas or can see any issues with my input / outputs 
forces? I have tried tightening convergence and trying different 
potentials, none seemed to make much difference?

Thank you for any help anyone can provide

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