<div dir="ltr">Thank you for fixing this issue, and many thanks for cp2k in general. On Monday, January 4, 2016 at 5:11:35 PM UTC+1, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi I just submitted a patch that restores the old values for the anisotropic hyperfine coupling tensors. thank you for pointing us to this error. 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="XWU1uqadDQAJ" 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="XWU1uqadDQAJ" 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="XWU1uqadDQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: Hossam Elgabarty Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="XWU1uqadDQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 12/21/2015 06:02PM Subject: [CP2K:7259] Anisotropic hyperfine coupling tensor is not traceless Hi, It seems that with cp2k 2.6 and 2.7 I am getting anisotropic hyperfine coupling tensors that are obviously wrong. The tensors are not traceless, and in many cases the diagonal elements are too big. Same input file gave valid results with earlier versions of cp2k (at least with 2.4 and 2.2) For comparison, here is the HF coupling tensor from cp2k release 2.2: -0.5364982914 -0.0129779994 1.4359749069 -0.0129779994 0.9889710999 0.2209070999 1.4359749069 0.2209070999 -0.4524728084 and here is the one I get from 2.7 (rev16340): -0.5367076597 0.0671669740 1.4344471542 0.0671669740 -6.8050094579 -0.4097927745 1.4344471542 -0.4097927745 -0.4513052823 attached please find sample input & output files. Kindest regards, Hossam -- 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="XWU1uqadDQAJ" 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="XWU1uqadDQAJ" 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 "hf.cp2k" removed by Jürg Hutter/at/UZH] [attachment "2.2.out" removed by Jürg Hutter/at/UZH] [attachment "2.7.out" removed by Jürg Hutter/at/UZH] [attachment "<a href="http://2000_annealed_last_frame_within_4.0.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2F2000_annealed_last_frame_within_4.0.xyz\46sa\75D\46sntz\0751\46usg\75AFQjCNH0l8SwJAnJrlRU3CgbAF2Tf2qXjQ';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2F2000_annealed_last_frame_within_4.0.xyz\46sa\75D\46sntz\0751\46usg\75AFQjCNH0l8SwJAnJrlRU3CgbAF2Tf2qXjQ';return true;">2000_annealed_last_frame_within_4.0.xyz</a>" removed by Jürg Hutter/at/UZH] </blockquote></div>