<div dir="ltr"><div>Hi Juerg,</div><div> </div><div>Thanks, I didn't realize this was a known bug. This makes the comparisons I was trying to make difficult, as GPW does not handle all-electron calculations. Do you have any suggestions to get around this?</div><div> </div><div>Cheers, Geoff.</div><div> </div><div> </div><div> </div><div> On Tuesday, July 29, 2014 3:16:38 AM UTC-4, jgh wrote:</div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;">Hi so this is the GAPW bug for meta-functionals. As I have mentioned before, there is an inconsistency in the way the kinetic energy density is handled in the GAPW one-center terms. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" href="javascript:" target="_blank" gdf-obfuscated-mailto="-zMfpsSzSE8J">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" href="javascript:" target="_blank" gdf-obfuscated-mailto="-zMfpsSzSE8J">cp...@googlegroups.com</a> wrote: ----- To: <a onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" href="javascript:" target="_blank" gdf-obfuscated-mailto="-zMfpsSzSE8J">cp...@googlegroups.com</a> From: Geoffrey Wood Sent by: <a onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" href="javascript:" target="_blank" gdf-obfuscated-mailto="-zMfpsSzSE8J">cp...@googlegroups.com</a> Date: 07/28/2014 10:43PM Subject: Re: [CP2K:5567] Re: Geometry optimization by using LIBXC caused no SCF iteration with error NaN I ran some others these are the results: Key Words %HF CP2K G09 diff (kJ/mol) XC_GGA_XC_HCTH_407 0 -76.40895 -76.40918 -0.6 XC_HYB_GGA_XC_B97_1 0.21 -76.39399 -76.39374 0.7 XC_MGGA_C_M06_L 0 -67.68914 XC_MGGA_X_M06_L 0 -76.04416 XC_MGGA_C_M06_L XC_MGGA_X_M06_L 0 -76.43029 -76.41007 53.1 XC_HYB_MGGA_XC_MPWB1K 0.44 SCF crash -76.38142 The MGGA seems to be causing the problems. Thanks, Geoff. On Monday, July 28, 2014 11:59:38 AM UTC-4, Geoffrey Wood wrote: Hello I am using GAPW and the cutoff is 1000 (not 10000, sorry for the error). I used such a large cutoff because I was testing the convergence behavior of the energy wrt cutoff (I tried 200, 400, 800, 1000 and 4000) in the end I reported the 1000 numbers above as it seemed to give convergence to ~10^-5 Hartree, At this level the difference between the B3LYP and PBE0 energies between the two programs is very small. Knowing that GAPW is a different approximation to using the Gaussian basis sets this difference is to be expected (as reported in the original paper). Using the same settings the difference between the M06 energies seems to be rather large, which is the concern I have. ll try the M06L functional and provide feedback. Thanks, Geoff. On Monday, July 28, 2014 10:44:49 AM UTC-4, jgh wrote:Hi Are you running GPW or GAPW? With that cutoff one never knows. M06L might be another good test. Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a>hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a>cp...@googlegroups.com</a> wrote: ----- To: <a>cp...@googlegroups.com</a> From: Geoffrey Wood Sent by: <a>cp...@googlegroups.com</a> Date: 07/28/2014 03:27PM Subject: Re: [CP2K:5563] Re: Geometry optimization by using LIBXC caused no SCF iteration with error NaN Hello- Thanks for everyone's comments. I discovered that part of the problem I was having was an error in my "arch" file. With that fixed I have compiled and linked CP2K (SVN 14141) libint (1.1.4) and libxc (2.1.0) and tested the XC libraries. These are the results: system: CUTOFF=10000 O 0.000000 0.000000 -0.065587 H 0.000000 -0.757136 0.520545 H 0.000000 0.757136 0.520545 &KIND H BASIS_SET 6-31Gxx POTENTIAL ALL &END KIND &KIND O BASIS_SET 6-31Gxx POTENTIAL ALL &END KIND XC_HYB_GGA_XC_PBEH (+25% HF x), CP2k: -76.33577878183063 another popular QM code: -76.3357457 XC_HYB_GGA_XC_B3LYP (+20% HF x), CP2k: -76.41801937267151 another popular QM code: -76.4180549 XC_MGGA_C_M06 (+27% HF x), CP2K: -70.00722600780877 XC_MGGA_X_M06 (+27% HF x) CP2K: -76.02248099520743 XC_MGGA_X_M06 XC_MGGA_C_M06 (+27% HF x): CP2K: -76.42254621238931 another popular QM code: -76.3842635 XC_HYB_MGGA_XC_M06 (+27% HF x): CP2K (crashes on SCF) XC_HYB_MGGA_XC_M06 (no HF x included): CP2K (crashes on SCF) So there still seems to be some problems with M06. I.e. the hybrid-meta XC doesn't seem to work and trying to combine the X and C parts together gives the incorrect energy. Thoughts? Geoff On Friday, July 25, 2014 8:22:08 AM UTC-4, Geoffrey Wood wrote: Hi Matthias and Michael.. Thanks for your comments. I have previously run cp2k 2.5.1 with libint 1.1.5 and tested it without any problems i.e. correct energies, gradients 2nd derivatives, BOMD using GGAs, hyrbrid GGAs, with and without libxc. It is only with the current trunk that I'm running into problems. I will re-link with libint 1.1.4 and provide feedback. Thanks again. Geoff. On Thursday, July 24, 2014 10:58:59 AM UTC-4, Michael wrote:On Thu, Jul 24, 2014 at 07:43:03AM -0700, Matthias Krack wrote: > you write that you compiled libint v1.1.5, but CP2K is only validated for > libint v1.1.4. As a data point, Debian/Ubuntu ships libint-1.1.4 and we have not seen any problems with that, including building cp2k-2.5.1 against it. Michael -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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