That great. What platform did you say you were using? Thanks <div class="gmail_quote">On Fri, Jul 5, 2013 at 12:00 AM, <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="font-family:arial;font-weight:bold;color:#222222;padding:0px"> <a name="13facfcc688f0dea_digest_top" style="color:#222222">Today's Topic Summary</a></div> Group: <a style="color:15c;text-decoration:none" href="http://groups.google.com/group/cp2k/topics" target="_blank">http://groups.google.com/group/cp2k/topics</a> <ul style="margin-left:3px;padding-left:0px"> <li style="color:#555555" type="square"><a style="color:15c;text-decoration:none" href="#13facfcc688f0dea_group_thread_0">Total dipole/Wannier centers print in cp2k 2.3</a> [1 Update]</li> </ul> <a name="13facfcc688f0dea_group_thread_0"></a> <div style="background-color:#f5f5f5;font-family:arial;border-top:1px solid #e5e5e5;padding:4px 0 5px 32px"> <a href="http://groups.google.com/group/cp2k/t/a3a64854d34ffa07" style="color:15c;text-decoration:none" target="_blank">Total dipole/Wannier centers print in cp2k 2.3</a></div> <ul> JQ <<a href="mailto:gohjin...@gmail.com" target="_blank">gohjin...@gmail.com</a>> Jul 04 12:15PM -0700 Hi Jana, I have just done a test run on my pc based on your input. Your input seems working fine that I manage to get the output of delta dipole moment and etc, saved into the files as defined. You may refer to the attached input file and output file (only few MD steps), for your reference. I am using CP2K 2.3 and you can find its details in the output file JQ On Friday, June 28, 2013 3:28:39 AM UTC+3, Jana wrote: </ul> <div style="color:#555555;padding:27px 0 0 40px"> You received this message because you are subscribed to the Google Group cp2k. You can <a style="color:15c;text-decoration:none" href="mailto:cp...@googlegroups.com" target="_blank">post via email</a>. To unsubscribe from this group, <a style="color:15c;text-decoration:none" href="mailto:cp2k+uns...@googlegroups.com" target="_blank">send</a> an empty message. For more options, <a style="color:15c;text-decoration:none" href="http://groups.google.com/group/cp2k/topics" target="_blank">visit</a> this group. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. </div></blockquote></div> -- --- Dr. V. Calvo-Perez --- 8 392 1991 CHILE "Große Geister haben stets heftige Gegnerschaft in den Mittelmäßigen gefunden.“ A. Einstein