<div dir="ltr">Dear Prof. Hutter,<div> </div><div>Thanks for your reply. So, it's not possible to localize the charge only at surface, right? On Friday, June 30, 2017 at 12:01:15 PM UTC+2, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi in QM you can only change the total charge. QM will then determine where the charges go. Use the CHARGE keyword to set the charge in CP2K. CP2K_INPUT / FORCE_EVAL / DFT / CHARGE 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="kQOr9t_CDAAJ" 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="kQOr9t_CDAAJ" 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="kQOr9t_CDAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: CP2K user Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="kQOr9t_CDAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 06/30/2017 11:53AM Subject: [CP2K:9180] adding charge to surface Dear all, I was wondering, is there a practical way to add charge to the surface in DFT calculations by using CP2K? -- 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="kQOr9t_CDAAJ" 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="kQOr9t_CDAAJ" 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></div>