<div dir="ltr">Thank you Prof. Hutter.<div> </div><div>I will try that.</div><div> </div><div>Sincerely,</div><div>Sharma.</div></div><div class="gmail_extra"> <div><div dir="ltr"> ******************************************************** Chaitanya Sharma, Prof. Bala and Prof. Pati's groups, Chemistry and Physics Materials unit, JNCASR, BANGLORE, Lab:: (080-2208) 2581, 2809 <a href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a> ********************************************************* </div></div> <div class="gmail_quote">On Mon, Jun 30, 2014 at 5:17 PM, <<a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> Hi I would use the cube file of the total density (electrons + smeared cores). You get it with CP2K_INPUT / FORCE_EVAL / DFT / PRINT / TOT_DENSITY_CUBE Then you have to find out about the format of the cube file, write a small program to do the XY integration, and you are done. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> From: SRKC Sharma Yamijala Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> Date: 06/30/2014 01:22PM Subject: [CP2K:5479] How to calculate charge difference along the axis perpendicular to the surface <div><div class="h5"> Dear CP2K community, I have been performing DFT calculations on gold clusters when physisorbed on graphene surface. I need to calculate the charge difference along the Z-axis (i.e. along the axis perpendicular to the surface of the graphene surface) for comparing my results with that of the results published in the below paper (They have used Espresso for calculating it). Could any one suggest how to do it? PAPER: <a href="http://pubs.acs.org/doi/abs/10.1021/ja109663g" target="_blank">http://pubs.acs.org/doi/abs/10.1021/ja109663g</a> (figures 2c, 2f of the paper) Thanking you in adavance, Sincerely, Sharma. P. S.: I have already calculated the electron density difference maps to show the charge transfer from the graphene to the cluster. I just want the charge difference along the z-axis (may be by averaging the charge along the xy-plane). ******************************************************** Chaitanya Sharma, Prof. Bala and Prof. Pati's groups, Chemistry and Physics Materials unit, JNCASR, BANGLORE, Lab:: (080-2208) 2581, 2809 <a href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a> ********************************************************* </div></div> -- 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">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">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/d/optout" target="_blank">https://groups.google.com/d/optout</a>. -- 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">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">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/d/optout" target="_blank">https://groups.google.com/d/optout</a>. </blockquote></div> </div>