<div dir="ltr">Thanks for your valuable suggestions!<div>Which one do you think is better to be used in water system, PBE or BLYP?</div>Thank you once again<div> </div><div>Yanwen</div><div> 在 2014年6月10日星期二UTC+8下午5时28分24秒，jgh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi the BLYP functional might need a higher cutoff, but most other GGA functionals should work fine with lower cutoffs. I don't know what you consider converged but you can check in any of the hundreds of water papers for setups. If you concentrate on CP2K water papers you will also find that some people work with a density/gradient smoothing. LDA (PADE) gives very bad results for water, don't use it. regards Juerg Hutter -------------------------------------------------------------- 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="NO0QPRPBh5oJ" 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="NO0QPRPBh5oJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="NO0QPRPBh5oJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: 杨宇红 Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="NO0QPRPBh5oJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 06/09/2014 06:04PM Subject: [CP2K:5377] PADE xc_function calculate hydrogen bond and weak interaction Dear CP2K users, I want to study a pbc box of 32 water moleculars. When I use blyp xc_function, I find the value of cutoff can't converge untill 2000. So, I test another xc_functions and find only PADE xc_function can converge the value of cutoff quickly (at 300). I also find that the benchmarks( regarding water) also use the PADE xc_function. The only two problems are that: 1.dftd3 can not support PADE function. I want to ask if PADE can calculate accurately the hydrogen bond and weak interaction between water moleculars? 2.Are there any published papers regarding water system using PADE? Thanks in advance Yang Yanwen. -- 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="NO0QPRPBh5oJ" 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="NO0QPRPBh5oJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" 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>. </blockquote></div></div>