<div dir="ltr">Dear Juerg, Here, I have one question with you reply. I did the same simulation with CP2K version 2.6 and 3.0. In CP2K version 2.6: SCF doesn't converge in first time within 50 steps. Then it goes to check convergence and SCF converges next time within 20 steps. In CP2K version 3.0: SCF doesn't converge in first time within 50 steps. But before going to further check SCF, simulation aborts after "Hirschfeld Charges" calculation with error "Stress tensor for periodic E-field not implemented". I am able to see the stress tensor calculation at this point. From this point, " MD_ENERGIES| Initialization proceeding" takes place. If SCF steps were solved at first place, why it abort next time? Now coming to your comment of calculating the wrong stress tension in older version like 2.6, can this affect the dynamics for applying berry-phase periodic efield? I hope for your comment. Thank you regards, Pankaj On Friday, 19 August 2016 09:09:18 UTC+2, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi the stress tensor for periodic E-fields is not tested and we put a stop in order to prevent its usage. In earlier versions this was not the case (no stop, but incorrect stress tensor). regards Juerg PS If you want to test the functionality, you can remove line 256 from file qs_efield_berry.F. -------------------------------------------------------------- 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="3a3nBqWuCgAJ" rel="nofollow" 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="3a3nBqWuCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="3a3nBqWuCgAJ" rel="nofollow" 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="3a3nBqWuCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 08/18/2016 03:39PM Subject: [CP2K:8079] problem with periodic Efield Dear all, I am trying to run a MD simulation with periodic_efield. But I am getting the error. " Stress tensor for periodic E-field not implemented" I am not able to identify the error. I just like to mention that I am using OT. I was able to run the same script before. Can this be a installing issue (which doesn't seem to me)? Hope to see some suggestion I will be very thankful for any suggestion in this direction. Thank you so much best regards, Pankaj -- 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="3a3nBqWuCgAJ" rel="nofollow" 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="3a3nBqWuCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" 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>