<div dir="ltr"><div>Thanks a lot professor Hutter, I fix the version 7.1, and works very well.</div><div>The Gaussian shape works in all versions, but gives weird charges for most systems, only the scf + density gives charges with chemical information, at least in my case.</div><div> </div><div>Regards - Lucas Lodeiro </div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">El lun., 7 sept. 2020 a las 11:28, <<a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a>> escribió: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi I don't know the history of this problem, but I have fixed it in the development version available on github. If you want to fix a recent version yourself you can do so by adding a single line to the file atom_fit.F ostate%state = 8 CALL powell_optimize(ostate%nvar, x, ostate) CALL density_fit(density, atom, num_gto, x(1), x(2), co, ostate%f) <--- new line CALL release_opgrid(density) best regards Juerg Hutter PS The proble is related to use SHAPE_FUNCTION DENSITY. It should work in all versions with the default SHAPE_FUNCTION GAUSSIAN -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> From: "Lucas Lodeiro" Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> Date: 09/06/2020 11:25PM Subject: [CP2K:13842] Re: NaN for Iodine atoms in Hirshfeld charges I forgot to attach the files. El dom., 6 sept. 2020 a las 4:16, Lucas Lodeiro (<<a href="mailto:eluni...@gmail.com" target="_blank">eluni...@gmail.com</a>>) escribió: Hi all, I want to obtain Hirshfeld-I charges for my system, as I do many times for other systems using self_consistent and density for shape function, in CP2K7.0. But the output charges prints NaN for the trace and the iodine charge. I prove different combinations of self_consistent and shape function, and the only one which gives non NaN values is when Gaussian is used. I attach the files and input. I use the same input using density for the shape function, in my laptop with CP2K 6.1, and it works fine. Also, for CP2K7.0, if I change the iodine atoms to bromine ones, there is no problem... Which could be the problem? I try to get more information with different level printing for hirshfeld property, but MEDIUM is the only one which works for 7.0 and 6.1. I want to run AIMD and get the charges for each frame, and I only have the 7.0 version on the HPC... Regards - Lucas Lodeiro -- 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="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAOFT4PLhqYTV4MpxuC7MXM82papX%2B8ng5xzsmohRB8%3D5CznBOg%40mail.gmail.com" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAOFT4PLhqYTV4MpxuC7MXM82papX%2B8ng5xzsmohRB8%3D5CznBOg%40mail.gmail.com</a>. [attachment "bulk.zip" removed by Jürg Hutter/at/UZH] -- 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="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/OF42E3304D.017DC963-ONC12585DC.004EC4CD-C12585DC.004EC4CE%40lotus.uzh.ch" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/OF42E3304D.017DC963-ONC12585DC.004EC4CD-C12585DC.004EC4CE%40lotus.uzh.ch</a>. </blockquote></div>