Hi Sam,<div><br></div><div>I'm not quite sure if I understand...</div><div><br></div><div>I understood the stride to be more like the 'resolution' of the electron density. That being said, I'm totally unfamiliar with AIMD, so I'm sure you know better than me.</div><div><br></div><div>I suppose what I'm asking is if it's possible to generate a .bqb file <i>without</i> having to generate a full .cube file (because the .cube file is prohibitively large)... or, is it possible for each frame of the .cube file to be compressed into a .bqb file and then get discarded? Again, my main concern is the memory requirements...</div><div><br></div><div>Thanks for your help!</div><div><br></div><div>Matthew</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, June 7, 2022 at 10:39:38 PM UTC+8 wave...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Matthew<div><br></div><div>So if you use the TRAVIS program, you can skip Voronoi in cp2k. TRAVIS will do this for you (it wasn't clear to me either reading the tutorial).</div><div><br></div><div>The stride is not to be confused with &REFTRAJ stride for &E_DENSITY_CUBE. This is a sort of down-sampling to reduce file size. Since bqb is is design to compress, there's no need for a stride. This should be all you need.</div><div><br></div><div><div><div><font face="Courier New">&E_DENSITY_BQB</font></div><div> <font face="Courier New"> FILENAME =result-E0.bqb</font></div><div><font face="Courier New"> &END E_DENSITY_BQB</font></div></div><br></div><div>TRAVIS reads the bqb natively.</div><div><br></div><div>Hope this helps</div><div>Sam</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, June 6, 2022 at 1:55:48 PM UTC+2 <a href data-email-masked rel="nofollow">mhvg...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi there,<div><br></div><div>I'm following the IR spec tutorial in order to generate an IR spectrum of my system. As far as I am aware, the BQB compression system has been added to CP2K, but I can't figure out how to generate my electron density into this compressed style of file.</div><div><br></div><div>The tutorial mentions says that, to print the electron densities, you need to include:</div><div>&PRINT</div><div> &E_DENSITY_CUBE</div><div> STRIDE 1 1 1</div><div>etc..</div><div><br></div><div>In the documentation for the E_DENSITY_BQB, it doesn't list any 'STRIDE' option (or equivalent), so it doesn't sound like it replaces the E_DENSITY_CUBE command... Is it possible to generate BQB electron density files in CP2K? If so, how can this be done?</div><div><br></div><div>Also, the tutorial mentions that we are using the Voronoi integration, and there is a VORONOI block in the DFT/PRINT block, but the tutorial never mentions it... Is that related, at all?</div><div><br></div><div>Thanks!</div><div><br></div><div>Matthew~</div></blockquote></div></blockquote></div>
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