<div dir="ltr">Dear Hutter, Thank you so much for your reply. I found my mistake. 1) I didn't use CENTER_COORDINATES to center my non-periodic system. 2) I am getting expected result with GPW for potential energy surface. But i bit wonder that all electron calculation with GAPW is showing some discrepancies. All electron calculations are still not giving the correct potential energy surface. If you have some explanation or any issue related to GAPW, i will be happy to know. Thank you so much On Tuesday, 3 June 2014 15:25:10 UTC+2, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi I'm guessing from your question that you have a problem with the definition of potential energy. In any case, you can get the potential energy curve by plotting the 'Total Energy' of a series of calculations with different bond distance. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Oo5rXBEVP_UJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Oo5rXBEVP_UJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Oo5rXBEVP_UJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: Pankaj Mishra Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Oo5rXBEVP_UJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 06/02/2014 02:48PM Subject: [CP2K:5355] Re: Energy Problem Dear All, If anyone has some idea, please reply. I will be very thankful. On Friday, 30 May 2014 18:46:55 UTC+2, Pankaj Mishra wrote: Dear All, I am trying to find the energy of water dimer for different O-O distances. I am facing some strange problems. 1) Potential energy is "- ve". If i consider this as it is, then potential energy is increasing as O-O distance reaches to equilibrium. In reverse, equilibrium O-O distance should have minimum energy. Should i consider "- ve" sign or not ? 2) When O-O distance is more than equilibrium, the potential energy should increase significantly which is not happening. I am doing ALL electron calculation with GAPW. Here i have attached my input file. If u have any suggestion regarding, please tell me. Thank you so much -- 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="javascript:" target="_blank" gdf-obfuscated-mailto="Oo5rXBEVP_UJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Oo5rXBEVP_UJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. </blockquote></div>