<div dir="ltr">Dear SL,<div><br></div><div><br></div><div>thanks for the clarification, this confirms what I thought. I am fairly familiar with the D3 method as far as more conventional quantum chemistry packages are concerned, so I wanted to make sure that I am also doing the right thing in CP2K. </div><div>Your comment on the basis set dependence is interesting, something that I must admit I wasn't aware of. I will look into this. Thanks for pointing this out, very helpful.</div><div><br></div><div>Tobi</div><div><br></div><div> </div><div><br></div><div><br>On Saturday, October 17, 2015 at 6:14:53 PM UTC+1, S Ling wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Yes, the dftd3.dat file is the same, and you can set the D3_SCALING parameters manually in the input. Please use the correct scaling parameters either corresponding to zero damping or to BJ-damping. Please note these parameters listed on the D3 webpage are for calculations using very large basis sets in which case the contribution from basis set superposition errors (BSSEs) can be neglected. If you look at the Supporting Information of the original paper on the D3 method, the authors have provided additional scaling parameters for calculations using moderate basis sets which are more likely to be affected by BSSE. You may try both set of scaling parameters and see which gives better agreement in comparison with experiment for your particular system.</div><div><br></div><div>SL</div><div><br></div></div><div><br><div class="gmail_quote">On 16 October 2015 at 12:46, Tobias Kraemer <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="t_SsqUFpCAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">161br...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello Juerg. <div><br></div><div><br></div><div>as far as the dftd3.dat file is concerned, this one is left unchanged I assume? The parameters can then easily be set with the D3_SCALING keyword.</div><div><br></div><div>Also thanks for the clarification with regards to the choice of basis/potential. This certainly is helpful to know.</div><div><br></div><div><br></div><div>Tobias</div><div><br></div><div><br></div><div>Tobi<div><div><br><div><br></div><div><br><br>On Friday, October 16, 2015 at 10:31:39 AM UTC+1, Tobias Kraemer wrote:<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"><div dir="ltr">Hi all,<div><br></div><div><br></div><div><br></div><div>I am doing a few test calculations with the PBEsol functional, and it appears that D3 parameters are not implemented for this functional (I am using version 2.7).</div><div>I guess it might be an option to use the parameters from PBE, but I am not convinced this is a good idea. On a similar note, I am wondering about the specification</div><div>of the potentials in this case as well, since I don't find any for PBEsol. I have used the specific potentials for PBE, assuming that this might be a valid approximation.<br></div><div>The presence of Rhodium in my system seems to limit the choice of functional to PBE (which I am currently using), PADE and BLYP. So, more generally I am asking </div><div>the question if there is a way to increase the selection. How dangerous is it to mix potentials and functionals. Perhaps using PBE with PBEsol is an option, the combination of BLYP with B3LYP has been suggested somewhere on this forum if I am not mistaken. </div><div><br></div><div>This is something I have been wondering about for a while, since I would like to explore a few more functionals, but I seem to be somewhat limited in my choice. Closely interlinked is the question for the D3 parametrization. </div><div><br></div><div>You suggestions are highly welcomed. </div><div><br></div><div><br></div><div>Thanks </div><div><br></div><div><br></div><div>Tobias </div></div></blockquote></div></div></div></div></div><div><div> <p></p> -- <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 href="javascript:" target="_blank" gdf-obfuscated-mailto="t_SsqUFpCAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="t_SsqUFpCAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" rel="nofollow" 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/<wbr>group/cp2k</a>.<br> 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/<wbr>optout</a>.<br> </div></div></blockquote></div><br></div> </blockquote></div></div>