<div dir="ltr">Dear Brandon,<div><br></div><div>The aforementioned wave function file serves as a restart point for the solution of the KS equations. For the purpose you mention, take a look at the .cube files generated in the section:</div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" style="text-decoration-line:none;font-family:monospace;font-size:13px;text-transform:uppercase">FORCE_EVAL</a><span style="color:rgb(0,0,0);font-family:monospace;font-size:13px;text-transform:uppercase"> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html" style="text-decoration-line:none;font-family:monospace;font-size:13px;text-transform:uppercase">DFT</a><span style="color:rgb(0,0,0);font-family:monospace;font-size:13px;text-transform:uppercase"> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html" style="text-decoration-line:none;font-family:monospace;font-size:13px;text-transform:uppercase">PRINT</a><span style="color:rgb(0,0,0);font-family:monospace;font-size:13px;text-transform:uppercase"> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MO_CUBES.html" style="text-decoration-line:none;font-family:monospace;font-size:13px;text-transform:uppercase">MO_CUBES</a> <br></div><div><br></div><div>You can print the final electronic density as well (and also spin density in the case of spin polarized calculations):</div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" style="font-size:13px;text-decoration-line:none;font-family:monospace;text-transform:uppercase">FORCE_EVAL</a><span style="font-size:13px;color:rgb(0,0,0);font-family:monospace;text-transform:uppercase"> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html" style="font-size:13px;text-decoration-line:none;font-family:monospace;text-transform:uppercase">DFT</a><span style="font-size:13px;color:rgb(0,0,0);font-family:monospace;text-transform:uppercase"> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html" style="font-size:13px;text-decoration-line:none;font-family:monospace;text-transform:uppercase">PRINT</a><span style="font-size:13px;color:rgb(0,0,0);font-family:monospace;text-transform:uppercase"> / </span><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE.html" style="font-size:13px;text-decoration-line:none;font-family:monospace;text-transform:uppercase">E_DENSITY_CUBE</a> </div><div><br></div><div>Just for the sake of completness, cube files are human-readable, and represent volumetric data on a regular grid. The format is explained here: <a href="http://paulbourke.net/dataformats/cube/">http://paulbourke.net/dataformats/cube/</a></div><div>There is a handy tool on the CP2K website to process cube files: <a href="https://www.cp2k.org/tools:cubecruncher">https://www.cp2k.org/tools:cubecruncher</a></div><div><br></div><div>Alternatively, you can easily write your own scripts to handle them.</div><div><br></div><div>Yours sincerely,</div><div>Patrick Gono</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 12 Aug 2019 at 19:37, Brandon Meza Gonzalez <<a href="mailto:bran...@gmail.com">bran...@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 Patrick<div><br></div><div>Thanks for your response,</div><div><br></div><div>I have already noticed this section, but I don't know if you can create a wafefunction file to integrate it and obtain a topological analysis, using AIMAll software, for instance. </div><div><br></div><div>Do you know this?<br><br>Thank you, again,</div><div><br></div><div>Best regards, </div><div><br>El domingo, 11 de agosto de 2019, 8:19:59 (UTC-5), Patrick Gono escribió:<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 Brandon,<div><br></div><div>the printing of the wavefunction file is controlled in the sub-section:</div><div>FORCE_EVAL / DFT / SCF / PRINT / RESTART<br></div><div><br></div><div>You want something like this:</div><div>&FORCE_EVAL</div><div> &DFT</div><div> &SCF</div><div> &PRINT</div><div> &RESTART</div><div> &EACH</div><div> MD 1</div><div> &END EACH <br></div><div> &RESTART <br></div><div> ...</div><div> &END PRINT</div><div> ...</div><div> &END SCF</div><div> ...</div><div> &END DFT</div><div> ...</div><div>$END FORCE_EVAL <br></div></div><br><div class="gmail_quote"><div dir="ltr">On Sat, 10 Aug 2019 at 18:16, Brandon Meza Gonzalez <<a rel="nofollow">br...@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 am calculating AIMD, and I wonder:</div><div><br></div><div>Is it possible to print a wfn/wfx file in each step of trajectory? </div><div>How could I do it?<br><br>Thanks for your value time</div><div><br></div><div>Best regards</div><div><br></div><div>Brandon Meza<br><br></div></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">c...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/da9f11a5-671d-42c6-b12a-8e89aa3e4330%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/da9f11a5-671d-42c6-b12a-8e89aa3e4330%40googlegroups.com</a>.<br> </blockquote></div> </blockquote></div></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/2d284e94-f623-4b77-b99d-2132030b2aae%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/2d284e94-f623-4b77-b99d-2132030b2aae%40googlegroups.com</a>.<br> </blockquote></div>