<div dir="ltr">Thank you so much Prof. Hutter,<div>will the CHARGE keyword automatically trigger a neutralizing background charge, conflicting with CORE_CORRECTION command?</div><div>Best</div><div>Canglang 在 2019年9月25日星期三 UTC-4上午6:25:44，jgh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi you can specify with CORE_CORRECTION an additional charge for the cores. The electron number you have to change by the CHARGE keyword. This can only be done in units of electrons, no fractional electrons. 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="javascript:" target="_blank" gdf-obfuscated-mailto="RPSFWGu1BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="RPSFWGu1BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="RPSFWGu1BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> From: "Canglang Yao" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="RPSFWGu1BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> Date: 09/24/2019 11:29PM Subject: [CP2K:12267] charged slab calculation: how to modify the valence electron number? Dear CP2K users and developers: I want to charge my vacuum slab model. In order to avoid the charge spreading over the slab, I use the distributed doping method by modifying the nucleus and valence electron number of elements. For 71 Pb atoms, I need 1/71 increase of the nucleus and electron number to introduce an additional charge. No problem with nucleus number with "CORE_CORRECTION", the electron number, however, cannot be changed even if I modify that in GTH_POTENTIAL file. I guess the code does not support a float type of electron number, but not sure with that. Can you give any suggestions for the charged slab calculation? Best Canglang -- 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="RPSFWGu1BAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/7ff526c0-c67e-472f-9ff1-8ea1c3b7815b%40googlegroups.com" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/7ff526c0-c67e-472f-9ff1-8ea1c3b7815b%40googlegroups.com';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/7ff526c0-c67e-472f-9ff1-8ea1c3b7815b%40googlegroups.com';return true;">https://groups.google.com/d/msgid/cp2k/7ff526c0-c67e-472f-9ff1-8ea1c3b7815b%40googlegroups.com</a>. </blockquote></div></div>