<div dir="ltr">Dear Juerg,<div> </div><div>Thanks for the effort in looking into the problems. In addition, I found that the real-space part of 1/R contribution to gmcharge was done with a neighbor list, while the gamma_matrix contribution to gmcharge was not. In my opinion they should be treated in the same way (perhaps both a neighbor list). I'd like to bring this up to your attention. I look forward to the fixes!</div><div> </div><div>Thanks, Wei On Friday, January 11, 2019 at 3:37:36 AM UTC-5, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi I looked into these problems and I see that this behavior is from a combination of bugs and hidden constraints on variables. The bugs were introduced when the MIC was dropped after the implementation of the k-point code. The Ewald parameters are partly set from the input and partly set by using default values within the code. To be on the save side I would suggest to only do DFTB calculations with large enough computational cells. You can use the MULTIPLE_UNIT_CELL keyword if you have a small cell. &TOPOLOGY MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END &CELL ABC 4.0 4.0 4.0 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL I guess a cell with 10 Angstrom box length should be ok. Use an ALPHA value that is 1 or larger and adjust GMAX for your box size to get converged values. I am working on fixes, they should be ready in the TRUNK version soon and will be in the next release. best 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="4uWHQtYKEQAJ" 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="4uWHQtYKEQAJ" 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="4uWHQtYKEQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: "Maxime Van den Bossche" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="4uWHQtYKEQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 12/22/2018 10:45PM Subject: Re: [CP2K:11082] comparing CP2K-DFTB (5.1) and DFTB+ (18.2) Hi all, I also did a quick comparison now between CP2K and DFTB+ for a simple rocksalt MgO structure (8 atoms in total, using the OT minimizer in CP2K). The input and output files for both codes are attached. What I found so far: * Without periodicity, the two codes agree quite well in terms of the H0 and SCC energies (up to ~1e-4 Ha) as well as the Mulliken charges. * In the periodic case, so far I haven't managed to get comparable results with the two codes. The CP2K results indeed appear sensitive to the choice of the Ewald alpha parameter, similar to what Wei observed. For each of the three ALPHA values I tried, the resulting energies and SCC charges are quite different from DFTB+. * In contrast to Wei, though, I also get different results for both codes in non-self-consistent calculations (but at least here the CP2K results indeed no longer depend on ALPHA). It would be great if you could check whether my CP2K inputs have been appropriate. If so, I hope this example will help to get to the bottom of this. Best, Maxime -- 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="4uWHQtYKEQAJ" 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="4uWHQtYKEQAJ" 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 "files.zip" removed by Jürg Hutter/at/UZH] </blockquote></div></div>