<div dir="ltr">Hi Juerg,<div> </div><div>Thank you for the explanation. It is interesting that atomic energy decomposition can be performed for HF, but not DFT, since DFT is not much different, and the Exc integration w.r.t. individual atoms seems quite trivial. Just curious if you know of any plan to include the XC term in the future for these sorts of energy decomposition analyses? If not, since CP2K is open source, I wonder where to start in the source code if I were to implement this for my own use. </div><div> </div><div>Thanks so much.</div><div> On Wednesday, January 24, 2018 at 1:46:19 AM UTC-8, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi yes, you are right, the code stops because of the difference in the total energy and the sum of atomic energies. The cause of the error is that one term (Exc) has not been implemented. Atomic energies only works for (some) classical force fields, semi-empirical methods, and HF. 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="w64z8QFyBQAJ" 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="w64z8QFyBQAJ" 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="w64z8QFyBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="w64z8QFyBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">yufeng...@gmail.com</a> Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="w64z8QFyBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 01/24/2018 05:58AM Subject: [CP2K:9901] Problem with Atomic Energies Hi, I am trying to calculate the atomic energies using the following properties keywords: &PROPERTIES &ATOMIC ENERGY &END ATOMIC &END PROPERTIES within the FORCE_EVAL section. In the output file, the energies were printed, but immediately after that it showed an error: ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ force_env_methods.F:387 * ******************************************************************************* I have tried two systems, an SCF calculation of bulk Si with 8 atoms and a geometry relaxation of H2O molecule, both of which were copied from the 2016 cp2k summer exercises, in multiple versions of CP2K, 2.6, 4.1 and 5.1, and on multiple machines, and the problem remained. In both systems, the atomic energies did not sum up to the total potential energies, for example, the following lines were printed right before the above error message: Potential energy (Atomic): -15.7645860649792 Potential energy (Total) : -17.2639239214133 Difference : 1.4993378564341 I suspect that there was some cross checking within the program that found the discrepancies and stopped the program from proceeding. My question is, what should I do with CP2K to obtain these atomic energies? I am still quite new to CP2K and would really want to get this problem solved. Thanks. -- 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="w64z8QFyBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. 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