<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: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;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 href="javascript:" target="_blank" gdf-obfuscated-mailto="zpIQvjbyCwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">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>

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