<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Guillaume, <div class=""><br class=""></div><div class="">I have a couple of (hopefully helpful) comments using DFTB within CP2K: </div><div class="">1. To the best of my knowledge only the mio and znorg parameter sets, </div><div class="">i.e. the ob2 parameter set needs to be downloaded from <a href="http://dftb.org" class="">dftb.org</a></div><div class="">2. IMHO, the usage of a damped gamma does not represent a general </div><div class="">improvement, it marginally improves the 1st peak for water but appears </div><div class="">to be worse for a lot of other systems</div><div class="">3. I rather suggest to use the improved parametrization of Dömer et al., </div><div class="">see e.g. <a href="https://arxiv.org/pdf/1408.5161.pdf" class="">https://arxiv.org/pdf/1408.5161.pdf</a> and references therein. </div><div class="">Since I couldn’t find the files anywhere else, I have attached them to the </div><div class="">present email. We will check them again and upload them to the repository </div><div class="">next week. </div><div class="">4. For comparison have a look at Fig. 1-3 in <a href="https://arxiv.org/pdf/1512.08206.pdf" class="">https://arxiv.org/pdf/1512.08206.pdf</a> </div><div class="">for a plain DFTB calculation of liquid water by CP2K with the provided original </div><div class="">parametrization, without the modified gamma and no vdw correction, but including </div><div class="">nuclear quantum effects. No inhomogeneity in the particle density have been observed. </div><div class="">5. Please also have a look at the recent discussion about the SPME settings, </div><div class="">which may play a role in your observed behavior.</div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas</div><div class=""><br class=""></div><div class=""></div></body></html>