<div dir="ltr"><div>Dear Shyam,</div><div><br></div><div>You can select which states to localize either through their index (keyword LIST in <code class="gmail-upper"><a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html">CP2K_INPUT</a> /
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html">FORCE_EVAL</a> /
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html">DFT</a> /
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE.html">LOCALIZE</a></code>), or by selecting an energy range. Likewise, you can select which orbitals are to be printed in the form of a cube file by selecting their indexes via the keyword <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/WANNIER_CUBES.html#CUBES_LIST" id="gmail-list_CUBES_LIST">CUBES_LIST</a> in the subsection <code class="gmail-upper"><a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html">CP2K_INPUT</a> /
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html">FORCE_EVAL</a> /
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html">DFT</a> /
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE.html">LOCALIZE</a> /
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT.html">PRINT</a> /
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/WANNIER_CUBES.html">WANNIER_CUBES.</a></code></div><div><br></div><div>The localized orbitals are ordered by their respective energy.</div><div><br></div><div>You can print the Wannier centers as an .xyz file via <code class="gmail-upper"><a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html">CP2K_INPUT</a> /
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html">FORCE_EVAL</a> /
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html">DFT</a> /
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE.html">LOCALIZE</a> /
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT.html">PRINT</a> /
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/WANNIER_CENTERS.html">WANNIER_CENTER</a></code><code>. </code>I prefer to print the positions of the ions as well, makes it easier to inspect the whole thing. You can do that by switching on the keyword IONS+CENTERS in that same subsection.<br></div><div>You can then use VMD (<a href="https://www.ks.uiuc.edu/Research/vmd/">https://www.ks.uiuc.edu/Research/vmd/</a>), or a program of your choice, to plot the Wannier centers (+ions, optionally). This allows you to locate in space the centers of interest. You then look at their indexes and find the appropriate cube files.</div><div><br></div><div>So, my general workflow is to:</div><div>1) localize all orbitals but only print out centers + ions</div><div>2) inspect using a script, or visually, and identify which wannier orbitals are of interest</div><div>3) rerun and compute the cubes corresponding to these centers.</div><div><br></div><div>Alternatively, if you have only a few hundred of them (and are not limited by memory), you can print out all cube files at the start and then retain only those that interest you.</div><div><br></div><div>Yours sincerely,</div><div>Patrick Gono<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Oct 7, 2019 at 12:04 PM SS <<a href="mailto:shya...@gmail.com">shya...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear cp2k users<div><br></div><div>I want to run wannier function calculations of my system (Metal aqua complex) using cp2k. I followed the tutorials given in the cp2k forum related to wannier function calculations. When I follow the same procedure in my system it's writing cube files. (A large number of cube files as my system has near 300 atoms including metal). </div><div><br></div><div>My queries are </div><div>1) How to find out which cube file has the information corresponding to the metal.</div><div>2) How to identify the wannier functions which are associated with the metal and to visualize it.</div><div><br></div><div>Thank You </div><div>Shyam</div></div>
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