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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Using the conversion factors printed by CP2K, I obtain the factor<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:Consolas;mso-fareast-language:EN-US">5.29177208590000E-01/2.41888432650478E-02*1000 = 21876.912541520582<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:Consolas;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">whereas you get a factor of 25914.789. It seems you used the wrong value 0.02042 instead of 0.0242.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> cp...@googlegroups.com [mailto:cp...@googlegroups.com]
<b>On Behalf Of </b>iskarmou<br>
<b>Sent:</b> Mittwoch, 17. Juni 2015 18:09<br>
<b>To:</b> cp...@googlegroups.com<br>
<b>Subject:</b> [CP2K:6670] Convert atomic velocities from DL_POLY to cp2k format<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<p class="MsoNormal">Dear all,<br>
<br>
I am trying to convert the velocities from a pre-equilibrated configuration<br>
obtained with DL_POLY file to the cp2k format.<br>
The velocities in the DLPOLY REVCON file are expressed in A/ps.<br>
According to the cp2k manual the velocity unit is:<br>
<br>
<em>bohr/au_time</em><i><br>
</i><br>
<em>The au_time is derived from the hbar value (1.054e-34 J*sec) and the value of the
</em><i><br>
<em>hartree unit of energy (27.21 eV or 4.359e-18 J) as hbar/Ehartree = 2.42e-17 sec = 0.02042 fs</em><br>
<br>
<br>
</i>With a simple calculation (taking int account that 1 Bohr=0.52918 A) the cp2k velocity unit should be<br>
0.52918/0.0242 A/fs = 25.914789 * 10**3 A/ps<br>
<br>
However, when I am doing this convertion the initial velocity that I get in my cp2k BO-MD run is much lower<br>
than the desired one.<br>
<br>
Am I doing a wrong conversion?<br>
<br>
Thanks in advance.<br>
<br>
<br>
Yannis Skarmoutsos<o:p></o:p></p>
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