[CP2K-user] [CP2K:17103] Comparison between set initial temperature and temperature calculated from velocities

[mto]

Dear cp2k users,

I wanted to conduct a comparison and performed ab initio molecular dynamics 
(MD) simulations with an imposed initial temperature of 300 K. I then 
calculated the temperature from the velocities at the 0th step, but this 
value was 297K, which does not match with the temperature I set. I 
calculated the latter temperature (297K) from '0step_velocities.xyz' which 
is attached on this message. Both of them must be the same because the 0th 
step velocities are determined by the initial temperature. (The equation I 
used: 1/2m*v^2 = 3/2kb*T )
Does anyone know why there is a difference in temperatures? 

Thank you in advance,
Matsuo

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