<div dir="auto">Dear Bálint,<div dir="auto"><br></div><div dir="auto">Thank you. Yes, I am doing that. Do you think this behavior can be easily modified by changing one or two subroutines? Currently, we are saving all the three by rerunning the MD trajectory for each time step.</div><div dir="auto"><br></div><div dir="auto">Thanks,</div><div dir="auto">Sharma.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Feb 1, 2017 08:11, "Bálint Aradi" <<a href="mailto:aradi@uni-bremen.de">aradi@uni-bremen.de</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Sharma,<br>
<br>
> Is there any way to print and store eigenvalues, eigenvectors, and<br>
> overlap at each MD step during an NVE run?<br>
<br>
No, unfortunately this is currently not possible. It ususally would<br>
generate a huge number of data anyway. The current solution would be to<br>
recalculate those configuration (statically) for which you would like to<br>
obtain the appropraite values...<br>
<br>
  Best regards,<br>
<br>
  Bálint<br>
<br>
--<br>
Dr. Bálint Aradi<br>
Bremen Center for Computational Materials Science, University of Bremen<br>
<a href="http://www.bccms.uni-bremen.de/cms/people/b_aradi/" rel="noreferrer" target="_blank">http://www.bccms.uni-bremen.<wbr>de/cms/people/b_aradi/</a><br>
<br>
<br>
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