Convert atomic velocities from DL_POLY to cp2k format

iskarmou dcya... at
Wed Jun 17 16:49:17 UTC 2015

Dear all,

I am trying to convert the velocities from a pre-equilibrated configuration
obtained with DL_POLY file to the cp2k format.
The velocities in the DLPOLY REVCON file are expressed in A/ps.
According to the cp2k manual the velocity unit is:


*The au_time is derived from the hbar value (1.054e-34 J*sec) and the value 
of the hartree unit of energy (27.21 eV or 4.359e-18 J) as hbar/Ehartree = 
2.42e-17 sec = 0.02042 fs*With a simple calculation (taking int account 
that 1 Bohr=0.52918 A) the cp2k velocity unit should be
0.52918/0.0242 A/fs = 25.914789 * 10**3 A/ps

However, when I am doing this convertion the initial temperature that I get 
in my cp2k BO-MD run is much lower
than the desired one.

Am I doing a wrong conversion?

Thanks in advance.

Yannis Skarmoutsos
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