<div dir="ltr">Thank you very much <div> </div><div>redards,</div><div> </div><div>Johanna <div> пятница, 8 июня 2018 г., 15:24:28 UTC+3 пользователь jgh написал:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi Wannier functions are not implemented for DFTB in CP2K. The reason is that for DFTB CP2K has no explicit definition of the basis functions. They are only defined through the S and H integrals given in the parameter files. Implementation would need some work on the basic DFTB routines. 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="wU-oTf32AgAJ" 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="wU-oTf32AgAJ" 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="wU-oTf32AgAJ" 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="wU-oTf32AgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">joha...@gmail.com</a> Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="wU-oTf32AgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 06/08/2018 12:30PM Subject: [CP2K:10395] wannier center with dftb and b3lyp Dear all, I want to get trajectory with wannier center for culculate infrared spectra. But, if I calculate DFTB trajectory then the wannier centers are not calculated. For b3lyp trajecoty the wannier center are caluclated. What is the difference? I really thankful to them, if someone help in this regard. Best regards, Johanna -- 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="wU-oTf32AgAJ" 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="wU-oTf32AgAJ" 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 "dftb.inp" removed by Jürg Hutter/at/UZH] [attachment "b3lyp.inp" removed by Jürg Hutter/at/UZH] </blockquote></div></div></div>