Dear Travis,<div>are the parameters for xTB already coded inside CP2K? <br></div><div>Or should they be supplied togheter with the input file?</div><div><br></div><div>Thanks a lot and best regards,</div><div>Mauro Sgroi.</div><div><br></div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno sabato 19 dicembre 2020 alle 18:02:21 UTC+1 Travis ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi,<div><br></div><div>DFTB parameters are very limited, <a href="https://dftb.org/parameters/download" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://dftb.org/parameters/download&source=gmail&ust=1608501255943000&usg=AFQjCNF7PQ7pxNGFqnPksoJeEOnuwb5uPg">https://dftb.org/parameters/download</a></div><div><br></div><div>You might try XTB as well. It's available for every element (or most every). <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS/XTB.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS/XTB.html&source=gmail&ust=1608501255943000&usg=AFQjCNHWNY6dBGUExO4Ni_9L7dsQZPXE4A">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS/XTB.html</a>; publication list on Stefan Grimme's Github page, <a href="https://github.com/grimme-lab/xtb" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://github.com/grimme-lab/xtb&source=gmail&ust=1608501255943000&usg=AFQjCNFabcOagX-Lo2hm59n3RODauxo-MA">https://github.com/grimme-lab/xtb</a></div><div><br></div><div>-T<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, December 19, 2020 at 9:51:42 AM UTC-5 <a href data-email-masked rel="nofollow">ea...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> hello <div>I would like to use DFTB to simulate some substances, but there are some elements and their associated files that are not available.Are there any others like this? </div><div><div>Thank you in advance for your help!  </div><div><br></div><div>Best regards，</div><div>Evelyn </div><div><br></div></div></blockquote></div></blockquote></div>