<div dir="ltr"> Hi Juerg, Thanks very much for the information. I also did NVT calculation which didn't seem to have such problem. I forgot that ALMO MD was our local development with Rustam Khaliullin and is not updated to the trunk yet. Best, Yifei On Friday, May 19, 2017 at 4:06:30 AM UTC-4, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi a few comments, but unfortunately no real solution to your problem - BLYP is not easy to converge on a regular grid - Smoothing works fine for constant volume but requires very high cutoffs for pressure calculations - I'm not aware that MD with ALMO is possible 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="HapO7RohBQAJ" 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="HapO7RohBQAJ" 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="HapO7RohBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: Yifei Shi Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="HapO7RohBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 05/17/2017 10:54PM Subject: [CP2K:9014] BLYP functional and smoothing Dear cp2k users, I'm trying to run a MD simulation with NPT_I ensemble of liquid water with BLYP XC functional and dispersion. Without XC functional smoothing there's a small energy drift, but the density is very close to well established values(~1.04). But when I added smoothing, although the conserved quantity is constant, the density then changed to a substantially value(~1.2). The only difference between the 2 runs is the second one has the smoothing section: &XC_GRID XC_SMOOTH_RHO NN10 XC_DERIV SPLINE2_SMOOTH &END XC_GRID I'm wondering if the smoothing I used was inappropriate. I also attached the input file with smoothing. Thanks very much for any suggestions! Best, Yifei -- 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="HapO7RohBQAJ" 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="HapO7RohBQAJ" 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 "BLYP_smoothing.inp" removed by Jürg Hutter/at/UZH] </blockquote></div>