<div dir="ltr">Thanks so much! <div> </div><div><div>Regards,</div><div>Pablo On Friday, March 31, 2017 at 10:39:43 AM UTC+2, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi yes that is correct. The output (WRONG) should only appear for mixing PBC with the calculation of local dipoles. We have to fix this. Units are a.u. 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="MhrR9W0vAwAJ" 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="MhrR9W0vAwAJ" 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="MhrR9W0vAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: lopez tarifa Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="MhrR9W0vAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 03/29/2017 01:06PM Subject: Re: [CP2K:8872] Magnetic dipole moments for isolated molecule Dear Juerg, Thanks for your reply, and sorry for not sending the input at the first place. Here it is attached. I specify in in both sections the periodicity equals to NONE, is that correct? &POISSON PERIODIC NONE POISSON_SOLVER MT &END######## &CELL ABC 15. 15. 15. PERIODIC NONE &END CELL Thanks, Pablo On Wednesday, March 29, 2017 at 12:43:33 PM UTC+2, jgh wrote:Hi are you using isolated system boundary conditions? This has to be specified in the Poisson solver and the cell sections. If no units are given, CP2K uses atomic units. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a>hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a>cp...@googlegroups.com</a> wrote: -----To: cp2k <<a>cp...@googlegroups.com</a>> From: lopez tarifa Sent by: <a>cp...@googlegroups.com</a> Date: 03/26/2017 10:40AM Subject: [CP2K:8855] Magnetic dipole moments for isolated molecule Dear developers & users, I am trying to get the magnetic dipole moments for a MD of an isolated molecule using the keywords (cp2k.v3.0): &MOMENTS MAGNETIC T PERIODIC F FILENAME DIPOLES MAX_MOMENT 1 ADD_LAST NUMERIC COMMON_ITERATION_LEVELS 1 &EACH MD 8 &END EACH REFERENCE ZERO &END Then, in my file of dipoles it is written the word WRONG whenever the magnetic dipoles are printed: Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 Charges Electronic= -18.00000000 Core= 18.00000000 Total= 0.00000000 Dipoles are based on the traditional operator. Dipole moment [Debye] X= -0.78673664 Y= -1.88868571 Z= 0.12870598 Total= 2.05003743 Magnetic Dipole Moment [WRONG] X= 2.88714903 Y= 0.54149939 Z= 0.38133957 Total= 2.96213959 : are they releable? if yes, in which units are supposed to be? Thanks a lot, Pablo -- 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>cp2k+...@googlegroups.com</a>. To post to this group, send email to <a>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>. -- 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="MhrR9W0vAwAJ" 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="MhrR9W0vAwAJ" 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>. [attachment "job.inp" removed by Jürg Hutter/at/UZH] </blockquote></div></div></div>