<div dir="ltr">Ok, could try it. But based on this thread:<div><br><div><a href="https://groups.google.com/forum/#!msg/cp2k/q75YaO3Z4ro/qtqa6Z_ZDQAJ">https://groups.google.com/forum/#!msg/cp2k/q75YaO3Z4ro/qtqa6Z_ZDQAJ</a><br></div><div><br></div><div>I believe asking for TOTAL... will not do anything unless you are running GAPW.</div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Apr 17, 2018 at 2:19 PM, Matt W <span dir="ltr"><<a href="mailto:mattwa...@gmail.com" target="_blank">mattwa...@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">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.<span class=""><br><br>On Tuesday, April 17, 2018 at 7:08:09 PM UTC+1, Ada Sedova wrote:</span><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><span class=""><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></span><div><br><div class="gmail_quote"><span class="">On Tue, Apr 17, 2018 at 12:49 PM, Matt W <span dir="ltr"><<a rel="nofollow">matt...@gmail.com</a>></span> wrote:<br></span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class=""><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><span><font color="#888888"><span class="">
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