[CP2K:8203] Velocities

[hut... at chem.uzh.ch]

Hi

I would try to use an analysis starting from the Verlet algorithm.

v(t) = 1/(2*dt) * ( r(t+dt) - r(t-dt) )

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: John Kattirtzi 
Sent by: cp... at googlegroups.com
Date: 10/02/2016 10:37PM
Subject: [CP2K:8203] Velocities

Hi, 
I'm interested in doing some analysis on atomic velocities but I only printed the positions at every time step. I was thinking I could get v(average)= [pos(t=1)- pos(t=0) / dt]. My positions are in angstrom and my timestep is 0.5 fs. If I do a short test and compare one timestep to the printed velocities they are different (of course I convert units of printed velocities from a.u before comparing). Does this mean that the average velocities are meaningless or have I forgotten an additional contribution?
Many thanks in advance. 
John



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