<div dir="ltr">The question was not whether using a reconstructed approximation for the core electrons<i> works or not</i> with AIM formalism, rather, it was whether CP2K can <i>provide</i> this reconstructed core, the way that VASP does. <div><br></div><div>The answer, based on the above linked thread from 2016, seems to say that unless you actually compute the core electrons, <i>CP2K cannot provide this core approximation, even if you use the TOTAL... print command</i>, because nothing is calculated. This command will print core electrons only if they are explicitly calculated.</div><div><br></div><div>Henkelman's code does allow for the use of these "reconstructed" cores, if using VASP outputs. This is because VASP has a routine now to specifically to write these approximate cores. The question was, <i>whether there is a way to get a new cube file from a CP2K cube, but with approximate core electrons appended.</i></div><div><br></div><div>Since CP2K does not have such a routine, apparently, the only other option would be to find another code that can append the CP2K cube. The DDEC code can take CP2K cubes to run its algorithm, which is not AIM. But I have not found a way to write a new CP2K cube using DDEC that can then be used in Henkelman's code.</div><div><br></div><div>What we need is a tool in CP2K that can create these approximate core electrons in the cube file, so that it can work in Henkelman's code the way Gaussian cubes do.</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, May 1, 2018 at 9:33 AM, David T <span dir="ltr"><<a href="mailto:amazing...@gmail.com" target="_blank">amazing...@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">You are right Matt.<div>I did it for the 1st time in this article: <a href="https://pubs.acs.org/doi/abs/10.1021/jp901753p" target="_blank">https://pubs.acs.org/doi/abs/<wbr>10.1021/jp901753p</a></div><div><br></div><div>Sadly Henkelman and VASP persons have started using my Algorithm without citing it... but that is another story....</div><div><div class="h5"><div><br><br>On Tuesday, 17 April 2018 19:19:13 UTC+1, Matt W wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">I _think_ it should add the approximate core charge for GPW (i.e. a gaussian with charge +Z centred on the atom), which should be enough for the correct topology for AIM. <br><br>I'm not speaking from experience though. May well be wrong.<br><br>On Tuesday, April 17, 2018 at 7:08:09 PM UTC+1, Ada Sedova wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">I think that only works if you're using GAPW, though, am I right? Because if you are not calculating the core electrons they won't print? At least that's according to another thread I read on this forum...</div><div><br><div class="gmail_quote">On Tue, Apr 17, 2018 at 12:49 PM, Matt W <span dir="ltr"><<a rel="nofollow">matt...@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"><a href="https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/TOT_DENSITY_CUBE.html" rel="nofollow" target="_blank">https://manual.cp2k.org/cp2k-5<wbr>_1-branch/CP2K_INPUT/FORCE_EVA<wbr>L/DFT/PRINT/TOT_DENSITY_CUBE.<wbr>html</a><div><br></div><div>I think.<br><br>On Tuesday, April 17, 2018 at 5:14:12 PM UTC+1, Ada Sedova wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi all-<div>There was a thread from 2016 about finding a way to add core electrons to a cp2k cube file so that Bader analysis can be performed with Henkelman's code, which takes cube files, but of the Gaussian format, which includes all electrons. There was no definitive solution posted, but a suggestion was to hack the Manz DDEC code to add core electrons and print out a new cube. The Manz code has gone through some changes and a brief look at it did not reveal a rewrite option. </div><div><br></div><div>I was wondering if there have been any updates on the ability to use Henkelman's with a cp2k cube file. The other option would be to create a VASP CHGCAR file from a cp2k cube file, but the core electrons still need to be added somehow.</div><div><br></div><div>Thanks!</div><div>AS</div></div></blockquote></div></div><span><font color="#888888"> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/IVj1WAxCAYs/unsubscribe" rel="nofollow" target="_blank">https://groups.google.com/d/to<wbr>pic/cp2k/IVj1WAxCAYs/unsubscri<wbr>be</a>.<br> To unsubscribe from this group and all its topics, send an email to <a rel="nofollow">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank">https://groups.google.com/grou<wbr>p/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank">https://groups.google.com/d/op<wbr>tout</a>.<br> </font></span></blockquote></div><br></div> </blockquote></div></blockquote></div></div></div></div><div class="HOEnZb"><div class="h5"> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/IVj1WAxCAYs/unsubscribe" target="_blank">https://groups.google.com/d/<wbr>topic/cp2k/IVj1WAxCAYs/<wbr>unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/<wbr>optout</a>.<br> </div></div></blockquote></div><br></div>