<div dir="auto">Thank you, yes I used PBE in the input file, and was wondering if the program really accepted this input. I don't see anything in the output acknowledging this use.<div dir="auto"> </div><div dir="auto">I saw in a recent paper by Head-Gordon et al that showed this was OK for water. However we are getting poor results with TPSS for molecular crystals compared to experiment, while PBE does much better. The question is if this is the problem of the functional or the use of that potential.</div><div dir="auto"> </div></div><div class="gmail_extra"> <div class="gmail_quote">On Oct 31, 2017 07:36, <<a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi there are no default pseudopotentials in CP2K. You have to specify the pseudopotential in the KIND section. The pseudo is then searched for in the POTENTIAL_FILE_NAME. The default for POTENTIAL_FILE_NAME is POTENTIAL and the default directory is /cp2k/data. There are not many TPSS pseudos available. You either have to generate them yourself or use PBE pseudos (what most people do). regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838">++41 44 635 6838</a> Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>> From: Ada Sedova Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> Date: 10/30/2017 05:57PM Subject: [CP2K:9607] What is the default potential used with TPSS functional? Hi, Since there is no entry in the GTH_POTENTIALS file for TPSS, I was wondering what potential is used if that file is given for POTENTIAL_FILE_NAME, and TPSS is used for the functional? The calculations proceed without complaint, yet it is unclear which potential in the file is being used. Thanks!-AS -- 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="mailto:cp2k%2Bun...@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/optout</a>. -- You received this message because you are subscribed to a topic in the Google Groups "cp2k" group. To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/cowqcxAXjWo/unsubscribe" rel="noreferrer" target="_blank">https://groups.google.com/d/topic/cp2k/cowqcxAXjWo/unsubscribe</a>. To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/optout</a>. </blockquote></div></div>