[CP2K-user] [CP2K:17110] Re: Comparison between set initial temperature and temperature calculated from velocities

Marcella Iannuzzi marci.akira at gmail.com
Thu Jun 9 16:04:54 UTC 2022


Are you sure that you considered the correct number of degrees of freedom?

On Thursday, June 9, 2022 at 6:09:06 AM UTC+2 mto wrote:

> 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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