<div dir="ltr">Cheers!<div> </div><div>Jan On Wednesday, June 3, 2020 at 1:57:11 PM UTC+1, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi Nonlocal vdW functionals make use of the precomputed kernel table. This table was calculated with a maximum cutoff and this is checked in CP2K to avoid unphysical extrapolation. If you need such high cutoffs, you have to generate another kernel file. This is a file that was generated from Quantum Espresso. 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="Iz1n_ilOAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Iz1n_ilOAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Iz1n_ilOAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> From: "Jan Elsner" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Iz1n_ilOAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> Date: 06/03/2020 02:46PM Subject: [CP2K:13438] Problem with large CUTOFFs for non-local vdW functionals Dear all, When I try to use a large CUTOFF (MGRID section) with non-local vdW functionals (I have tried optPBE, optB88 and vdW-DF2), the program seems unable to calculate the vdW energy and I get a CPASSERT failed error. For my particular system (periodic rubrene molecular crystal), the program runs fine with CUTOFF 1100 Ry, but fails for CUTOFF 1200 Ry. I note that the CUTOFF at which the program crashes is cell-size dependent e.g. if I use a smaller CELL_REF (or no CELL_REF), I can go to higher CUTOFFs before the program crashes. I attach input and output files using optPBE for the cases: (i) CUTOFF 1100 Ry, run succeeds and (ii) CUTOFF 1200 Ry, run fails. It would be great to know why these functionals cannot cope with large CUTOFFs. Best wishes, Jan -- 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="Iz1n_ilOAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/61ad6acc-bede-4c61-9cb8-127d49d0c823%40googlegroups.com" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/61ad6acc-bede-4c61-9cb8-127d49d0c823%40googlegroups.com';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/61ad6acc-bede-4c61-9cb8-127d49d0c823%40googlegroups.com';return true;">https://groups.google.com/d/msgid/cp2k/61ad6acc-bede-4c61-9cb8-127d49d0c823%40googlegroups.com</a>. [attachment "fail-cutoff-1200.inp" removed by Jürg Hutter/at/UZH] [attachment "fail-cutoff-1200.out" removed by Jürg Hutter/at/UZH] [attachment "subsys.include" removed by Jürg Hutter/at/UZH] [attachment "success-cutoff-1100.inp" removed by Jürg Hutter/at/UZH] [attachment "success-cutoff-1100.out" removed by Jürg Hutter/at/UZH] </blockquote></div></div>