[CP2K:6670] Convert atomic velocities from DL_POLY to cp2k format

[Krack Matthias (PSI)]

Hi

Using the conversion factors printed by CP2K, I obtain the factor

5.29177208590000E-01/2.41888432650478E-02*1000 = 21876.912541520582

whereas you get a factor of 25914.789. It seems you used the wrong value 0.02042 instead of 0.0242.

Matthias

From: cp... at googlegroups.com [mailto:cp... at googlegroups.com] On Behalf Of iskarmou
Sent: Mittwoch, 17. Juni 2015 18:09
To: cp... at googlegroups.com
Subject: [CP2K:6670] Convert atomic velocities from DL_POLY to cp2k format

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:

bohr/au_time

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 velocity 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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