<div dir="ltr"><div>Dear Stanislav,</div><div><br></div><div>Sorry for the delay. Thank you for your contribution. I included your patch, now.</div><div>If you have contributions, it is easier to add them yourself. (see https://www.cp2k.org/dev:starting)</div><div><br></div><div>Best regards.</div><div>Frederick<br></div><br>Am Dienstag, 9. Oktober 2018 10:10:15 UTC+2 schrieb Stanislav Šimko:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">If anybody would like to try, here are the patch files for xc_libxc.F and xc_libxc_wrap.F files that are in the cp2k/src/xc folder. You can apply them from the xc folder like:<br>patch -p0 -i xc_libxc.F.patch<br><br>On Monday, October 8, 2018 at 1:10:18 PM UTC+2, Stanislav Šimko wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hello,</div><div><br></div>I'm using cp2k 6.1 r.18604, git version. I compiled it myself (after<div>quite some struggle, probably because of problems with Intel</div><div>compilers), with MKL 18.0.3 and gcc 5.2.0 (both installed by</div><div>HPC admins).</div><div><br></div><div>Also, to clarify on the (2) - SCF energy usually goes to huge values after this warning (always for the benzene-Ar system). My box size is now 31A for the benzene-Ar system (I tried up to 36A with no obvious success). I'm troubled by the huge/wrong energy in SCF that does not want to get reasonable not by the warning itself (see my partial logfile).</div><div><br></div><div>Thank you!</div><div>Regards,</div><div>stanislav.</div><br>On Monday, October 8, 2018 at 11:27:45 AM UTC+2, jgh wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi <br> <br>1) Which version of CP2K are you using? This is an error <br> for an internal optimization. Should not appear in newer versions of the code. <br>2) This is a warning. Not serious if your molecule is in the center <br> of the box. If you enlarge the box the warning should disappear. <br> <br>regards <br> <br>Juerg Hutter <br>------------------------------<wbr>------------------------------<wbr>-- <br>Juerg Hutter Phone : ++41 44 635 4491 <br>Institut für Chemie C FAX : ++41 44 635 6838 <br>Universität Zürich E-mail: <a rel="nofollow">h...@chem.uzh.ch</a> <br>Winterthurerstrasse 190 <br>CH-8057 Zürich, Switzerland <br>------------------------------<wbr>------------------------------<wbr>--- <br> <br>-----<a rel="nofollow">c...@googlegroups.com</a> wrote: ----- <br>To: "cp2k" <<a rel="nofollow">c...@googlegroups.com</a>> <br>From: "Stanislav Šimko" <br>Sent by: <a rel="nofollow">c...@googlegroups.com</a> <br>Date: 10/08/2018 10:37AM <br>Subject: Re: [CP2K:10810] XC_HYB_MGGA_XC_WB97M_V functional in libxc <br> <br>Hello, <br> <br>hopefully, someone will be able to help me further. As suggested, I'm trying to reproduce Benzene-Ar interaction potential, as well as some water dimers and some other things. When running with Ahlrichs-def2-QZVP basis, results seem OK-ish but not convincing enough in my opinion. Therefore, I'm now trying to get working (aug-)pc-3 basis set with the Benzene-Ar. My setup does not work though. System energy is exploding during SCF. I get 2 warnings/errors: <br>1) POWELL| Error in trust region <br>2) *** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the *** <br> *** edges of the unit cell: wrong results in WAVELET solver *** <br> <br>I have no clue about the first one. Is it something related to math libraries (MKL)? <br> <br>The second one can be somewhat avoided when I increase cell size. However, this does not work all the time and I'm using 30A box already. Attached is my input. <br>Do you please have got any suggestions? <br>Thank you! <br> <br>On Tuesday, October 2, 2018 at 2:56:13 PM UTC+2, Stanislav Šimko wrote: <br>Hi, <br>Thank you for suggestions. I'm already working on some comparisons with what I hope could be the wB97M-V functional. Results are not perfect, but they are not bad as well. I will try to report more soon. <br> <br>On Tuesday, October 2, 2018 at 10:55:49 AM UTC+2, Frederick Stein wrote: <br>Hi, <br> <br>I am familiar with the related wB97X-functionals by Head-Gordon, unfortunately not with those containing VV10 dispersion corrections like wB97(M)-V. Your XC_FUNCTIONAL section is correct. <br>Use the following INTERACTION_POTENTIAL section <br> &INTERACTION_POTENTIAL <br> # Chose it a bit less than half the shortest nearest-neighbour distance (i.e. cubic box with a=4 A, cutoff = 1.99 A; or cp2k starts complaining) <br> CUTOFF_RADIUS 4.0 <br> # c_sr V_sr + V_lr = c_sr V_Coul+(1-c_sr) V_lr <br> SCALE_LONGRANGE 0.833 <br> SCALE_COULOMB 0.167 # Affects the scaling of the truncated potential for periodic systems <br> # For non-periodic systems use MIX_CL instead <br> POTENTIAL_TYPE MIX_CL_TRUNC <br> T_C_G_DATA t_c_g.dat <br> &END INTERACTION_POTENTIAL <br>Finally, you miss the VDW-section to include the VV10 correction (See <a href="https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/JEvnnfAEgPY/oryDShPd_w0J" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/JEvnnfAEgPY/oryDShPd_w0J';return true;" onclick="this.href='https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/JEvnnfAEgPY/oryDShPd_w0J';return true;">https://groups.google.com/<wbr>forum/#!searchin/cp2k/wb97x%<wbr>7Csort:date/cp2k/JEvnnfAEgPY/<wbr>oryDShPd_w0J</a>). They used something like this <br> &vdW_POTENTIAL <br> DISPERSION_FUNCTIONAL NON_LOCAL <br> &NON_LOCAL <br> TYPE RVV10 <br> PARAMETERS 6.3 0.0093 <br> VERBOSE_OUTPUT <br> KERNEL_FILE_NAME /path/to/your/VV10/table/<wbr>rVV10_kernel_table.dat <br> CUTOFF 150 <br> &END NON_LOCAL <br> &END vdW_POTENTIAL <br>To my knowledge, cp2k provides only parameters for the rVV10 model, not for the VV10 model. You should test wether the rVV10 parameters are suitable. You might have a further look at the discussions to the wB97X-V functional in this forum. (<a href="https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/JEvnnfAEgPY/oryDShPd_w0J" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/JEvnnfAEgPY/oryDShPd_w0J';return true;" onclick="this.href='https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/JEvnnfAEgPY/oryDShPd_w0J';return true;">https://groups.google.com/<wbr>forum/#!searchin/cp2k/wb97x%<wbr>7Csort:date/cp2k/JEvnnfAEgPY/<wbr>oryDShPd_w0J</a>, <a href="https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/VsG6j38wdwI/rsJYd0ZpBwAJ" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/VsG6j38wdwI/rsJYd0ZpBwAJ';return true;" onclick="this.href='https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/VsG6j38wdwI/rsJYd0ZpBwAJ';return true;">https://groups.google.com/<wbr>forum/#!searchin/cp2k/wb97x|<wbr>sort:date/cp2k/VsG6j38wdwI/<wbr>rsJYd0ZpBwAJ</a>, <a href="https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/le-ojRVXWa0/acojYhQ0AwAJ" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/le-ojRVXWa0/acojYhQ0AwAJ';return true;" onclick="this.href='https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/le-ojRVXWa0/acojYhQ0AwAJ';return true;">https://groups.google.com/<wbr>forum/#!searchin/cp2k/wb97x|<wbr>sort:date/cp2k/le-ojRVXWa0/<wbr>acojYhQ0AwAJ</a>) <br>There are also some examples to test wB97X-V. According to the paper where wB97M-V was published, you might try some of the databases or the dissociation curve of this functional (benzene-argon-dimer) depending on what you can afford. When I tested some functionals, dissociation curves can be a good choice because the shape differs between different functionals as well as optimal distances and bonding energies. <br>I think Juerg wrote in one of the mentioned threads that you should test the different parts (DFT, HF, VV10) of the functional seperately. Because there are different flavours of that functional (B97, wB97X, wB97X-V, these functionals with different dispersion corrections), there should not be a problem to find reference data. <br> <br>regards <br> <br>Frederick <br> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group. <br> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp...@googlegroups.com</a>. <br> To post to this group, send email to <a rel="nofollow">c...@googlegroups.com</a>. <br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank" 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/<wbr>group/cp2k</a>. <br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" 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/<wbr>optout</a>. <br> <br> <br>[attachment "<a href="http://4.xyz" rel="nofollow" target="_blank" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2F4.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHYalszAREV_qWgDaHDUqgHkDRdIQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2F4.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHYalszAREV_qWgDaHDUqgHkDRdIQ';return true;">4.xyz</a>" removed by Jürg Hutter/at/UZH] <br>[attachment "<a href="http://4.in" rel="nofollow" target="_blank" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2F4.in\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHD_VTOX2hUBQUyelRKG_-q--Fl9w';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2F4.in\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHD_VTOX2hUBQUyelRKG_-q--Fl9w';return true;">4.in</a>" removed by Jürg Hutter/at/UZH] <br></blockquote></div></blockquote></div></blockquote></div>