[CP2K-user] Kinetic Energy from Velocities

[Claudio]

Dear all, 

first thanks in advance for your help.

I have a very simple question (perhaps a units misunderstanding on my 
part). I am simulating classically in the NVT ensemble a simple AB type 
molten salt with a polarizable potential. When I write out the velocities 
along my simulation and I try to compute the kinetic energy using these via 
the expression:

1/2 Sum_i { m_i v_i dot v_i} and multiply by the conversion factor  911.447 
--as per the manual-- 

"Having an atom with a mass m in AMU the kinetic energy 1/2mv^2 will be 
obtained in Hartree (i.e. au) multiplying by 911.447"

I get a number in Hartrees that is exactly 1/2 of that printed out by CP2K 
each frame. I can't seem to understand how to reconcile these two numbers. 
Is there something I am overlooking?

Thanks once again for your kind help and consideration. I can provide the 
velocities of a snapshot and a simple code to compute the kinetic energy if 
needed, but this is so simple that I doubt the problem is in the code.

Best regards

Claudio
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