<div>Also, I have an input in which the atoms are all located in a cubic cell, with periodic boundary conditions in all three dimensions. The Wannier funciton centers are then placed outside my cell. Can I just move them inside the cell by adding/subtracting the lattice constant / can they also be regarded to be periodic?</div><div><br></div><div>Many thanks in advance and best</div><div>Thorren<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Thorren Kirschbaum schrieb am Freitag, 21. Januar 2022 um 16:25:20 UTC+1:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">When calculating the wannier function centers I get an xyz file containing their coordinates and another value in a fourth coulumn. What is this value?<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">tkuehne schrieb am Freitag, 21. Januar 2022 um 13:19:38 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space">Dear Thorren, <div><br></div><div>you can directly calculate the Wannier centers and it’s associated centers within CP2K via: <a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html" style="text-decoration:none;font-family:monospace;text-transform:uppercase" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://manual.cp2k.org/trunk/CP2K_INPUT.html&source=gmail&ust=1642868887486000&usg=AFQjCNHCbrkw9Az-NLyc8k1r7BbjW0qAvA">CP2K_INPUT</a><span style="font-family:monospace;font-size:medium;text-transform:uppercase;background-color:rgb(255,255,255)"> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" style="text-decoration:none;font-family:monospace;text-transform:uppercase" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html&source=gmail&ust=1642868887486000&usg=AFQjCNHqqGWCRFPAJR6nN9wG72KM7s_NPA">FORCE_EVAL</a><span style="font-family:monospace;font-size:medium;text-transform:uppercase;background-color:rgb(255,255,255)"> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html" style="text-decoration:none;font-family:monospace;text-transform:uppercase" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html&source=gmail&ust=1642868887486000&usg=AFQjCNFt-Kg5FruDKPZPjpaAwCYaQ3IdHQ">DFT</a><span style="font-family:monospace;font-size:medium;text-transform:uppercase;background-color:rgb(255,255,255)"> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE.html" style="text-decoration:none;font-family:monospace;text-transform:uppercase" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE.html&source=gmail&ust=1642868887486000&usg=AFQjCNFCps_zCSwfFzf6yad2xH8ZV6VFTg">LOCALIZE</a> </div><div><br></div><div>Greetings, </div><div>Thomas</div><div><br><blockquote type="cite"></blockquote></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><blockquote type="cite"><div>Am 21.01.2022 um 09:40 schrieb Thorren Kirschbaum <<a rel="nofollow">thorr...@gmail.com</a>>:</div><br></blockquote></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><blockquote type="cite"><div><div>Hi everyone,</div><div><br></div><div>I want to calculate the center of an orbital from a CP2K calculation. How exactly the "center of an orbital" is defined is to some extent arbitrary, e.g., it could be the point in space of maximum density or a wannier funciton center or any other definition that makes sense. Is there a straightforward way to calculate such a property, either within CP2K or with a suitable post-processing tool?</div><div><br></div><div>Thanks in advance and best</div><div>Thorren<br></div><div><br></div></div></blockquote></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><blockquote type="cite"><div>
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