<div dir="ltr">Thanks Matt! <div><br><div>I get the electron density from the E_DENSITY_CUBE subsection in the <span style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px">FORCE_EVAL / DFT / PRINT section. Am I right? </span><div><span style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px"><br></span></div><div><span style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px">I have attached a cube file with electron density that I got from one of the computations. How do I proceed from this point to obtain the size of the electron density (and then decide the box size). My apologies if the question is too trivial.</span></div><div><span style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px"><br></span></div><div><span style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px">Thanks a lot for your time and help!</span></div><div><span style="color:rgb(0,0,0);font-family:tahoma;font-size:13.3333px">Megha</span></div></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Oct 17, 2016 at 4:51 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"><div>He Megha,</div><div><br></div>this isn't really about CP2K, but about the MT Poisson solver method. The original paper, which gets cited when you run with MT, shows that you need a box twice the size of the electron density of the system to be reliable.<div><br></div><div>In this case it looks like they have ( the size of the molecule + a little bit of extra room for the electron density to decay ) * 2 in each direction, which is consistent with what the original paper says. </div><div><span class="HOEnZb"><font color="#888888"><div><br></div></font></span><div><span class="HOEnZb"><font color="#888888">Matt</font></span><div><div class="h5"><br><br>On Monday, October 17, 2016 at 9:44:48 PM UTC+1, Megha Anand wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thanks Matt! <div><br></div><div>Will you please answer one more question: How did the authors in the current manuscript came with the cell dimensions of 24 × 15 × 15 Å? My research has not been moving because I am not able to use CP2K properly. I greatly appreciate you help!</div><div><br></div><div>Thanks,</div><div>Megha</div><div><br></div><div><br><br>On Monday, October 17, 2016 at 4:20:29 PM UTC-4, 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">Hi,<div><br></div><div>that paper used the Martyna-Tuckerman (MT) algorithm to solve the Poisson equation. This is selected in the CP2K_INPUT / FORCE_EVAL / DFT / POISSON / PSOLVER keyword.</div><div><br></div><div>Your error message shows that you selected the wavelet solver instead, which is a different algorithm for doing the same thing (but as you discovered, requires a cubic cell, currently).</div><div><br></div><div>HTH,</div><div><br></div><div>Matt<br><br>On Saturday, October 15, 2016 at 12:24:04 AM UTC+1, Megha Anand wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear All,<div><br></div><div>I am trying to reproduce the results from this manuscript <a href="http://pubs.acs.org/doi/abs/10.1021/jo3023439" rel="nofollow" target="_blank">http://pubs.acs.org/doi/abs/10<wbr>.1021/jo3023439</a></div><div><br></div><div>I tried my best to follow the computational methods in this manuscript specifying the cell dimensions as 24 × 15 × 15 Å and suggestions by Luca in this post:</div><div><br></div><div><a href="https://groups.google.com/forum/#!searchin/cp2k/ts$20search%7Csort:relevance/cp2k/58O-DVV2OAU/v_CWUYyQMwAJ" rel="nofollow" target="_blank">https://groups.google.com/foru<wbr>m/#!searchin/cp2k/ts$20search%<wbr>7Csort:relevance/cp2k/58O-<wbr>DVV2OAU/v_CWUYyQMwAJ</a><br></div><div><br></div><div>However, I am getting the error: </div><div><font color="#741b47"><br></font></div><div><div><font color="#741b47"> *****************************<wbr>******************************<wbr>****************</font></div><div><font color="#741b47"> *** 22:23:55 ERRORL2 in ps_wavelet_types:ps_wavelet_cr<wbr>eate processor 0 ***</font></div><div><font color="#741b47"> *** :: err=-300 Poisson solver for non cubic cells not yet implemented ***</font></div><div><font color="#741b47"> *****************************<wbr>******************************<wbr>****************</font></div></div><div><br></div><div>Can someone help me with this error. I do not really know how to decide the parameters for the MT poisson solver. Is it because I am using the older version of CP2K?? Any insights will be greatly appreciated.</div><div><br></div><div>Thank you so much for your time and help in advance!!</div><div><br></div><div>Best regards,</div><div>Megha Anand</div><div><font color="#6fa8dc" size="1">Post-doctoral Associate</font></div><div><font color="#6fa8dc" size="1">Dept. of Chemical Engineering, MIT</font></div><div><font color="#6fa8dc" size="1">Cambridge, MA 02140</font></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div></div></div></div><div class="HOEnZb"><div class="h5">
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