<div dir="ltr">I tried the trunk version and results were updated. Of course efforts have to made to converge Ewald energy but it appears that bugs have been fixed!<br><div><br></div><div>core energy: -14.7017837002 (dftb+), -14.68632501975257 (cp2k, alpha=0.5), -14.70135116830477 (cp2k, alpha=1)</div><div>scc energy: 1.2109415266 (dftb+), 1.23879325339532 (cp2k, alpha=0.5), 1.21153669321739 (cp2k, alpha=1)</div><div><br></div><div>Thanks, Wei</div><div><br></div>On Friday, January 11, 2019 at 10:13:03 AM UTC-5, Wei Lai wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Juerg,<div><br></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><br></div><div>Thanks, Wei<br><br>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
<br>
<br>I looked into these problems and I see that this behavior is
<br>from a combination of bugs and hidden constraints on variables.
<br>
<br>The bugs were introduced when the MIC was dropped after the implementation
<br>of the k-point code. The Ewald parameters are partly set from the
<br>input and partly set by using default values within the code.
<br>
<br>To be on the save side I would suggest to only do DFTB calculations
<br>with large enough computational cells. You can use
<br>the MULTIPLE_UNIT_CELL keyword if you have a small cell.
<br> &TOPOLOGY
<br> MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
<br> &END
<br> &CELL
<br> ABC 4.0 4.0 4.0
<br> MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
<br> &END CELL
<br>
<br>I guess a cell with 10 Angstrom box length should be ok.
<br>
<br>Use an ALPHA value that is 1 or larger and adjust GMAX for
<br>your box size to get converged values.
<br>
<br>I am working on fixes, they should be ready in the TRUNK version soon
<br>and will be in the next release.
<br>
<br>best regards
<br>
<br>Juerg
<br>
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter Phone : ++41 44 635 4491
<br>Institut für Chemie C FAX : ++41 44 635 6838
<br>Universität Zürich E-mail: <a rel="nofollow">hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
<br>
<br>-----<a rel="nofollow">cp...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a rel="nofollow">cp...@googlegroups.com</a>>
<br>From: "Maxime Van den Bossche"
<br>Sent by: <a rel="nofollow">cp...@googlegroups.com</a>
<br>Date: 12/22/2018 10:45PM
<br>Subject: Re: [CP2K:11082] comparing CP2K-DFTB (5.1) and DFTB+ (18.2)
<br>
<br>Hi all,
<br>
<br>I also did a quick comparison now between CP2K and DFTB+
<br>for a simple rocksalt MgO structure (8 atoms in total,
<br>using the OT minimizer in CP2K). The input and output
<br>files for both codes are attached.
<br>
<br>What I found so far:
<br>
<br>* Without periodicity, the two codes agree quite well
<br> in terms of the H0 and SCC energies (up to ~1e-4 Ha)
<br> as well as the Mulliken charges.
<br>
<br>* In the periodic case, so far I haven't managed to
<br> get comparable results with the two codes. The CP2K
<br> results indeed appear sensitive to the choice of the
<br> Ewald alpha parameter, similar to what Wei observed.
<br> For each of the three ALPHA values I tried, the resulting
<br> energies and SCC charges are quite different from DFTB+.
<br>
<br>* In contrast to Wei, though, I also get different results
<br> for both codes in non-self-consistent calculations
<br> (but at least here the CP2K results indeed no longer
<br> depend on ALPHA).
<br>
<br>It would be great if you could check whether my CP2K
<br>inputs have been appropriate. If so, I hope this example will
<br>help to get to the bottom of this.
<br>
<br>Best,
<br>Maxime
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<br>
<br>
<br>[attachment "files.zip" removed by Jürg Hutter/at/UZH]
<br></blockquote></div></div></blockquote></div>