<div dir="ltr">Dear Patrick,<div><br></div><div>Thank you so much for your help,</div><div><br></div><div>I tried your suggestion but when MO_CUBES key is added, cp2k stops and generates a empty file text.cube.</div><div>Do you know what this is happening? and how to solve it?<br></div><div><br>Best regards<br><br>El lunes, 12 de agosto de 2019, 14:15:11 (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 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="font-family:monospace;font-size:13px;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHtFlOfSFz_75F23B93KEdPwyxK6g';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHtFlOfSFz_75F23B93KEdPwyxK6g';return true;">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="font-family:monospace;font-size:13px;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNESqg0GgjsyPd5sLiGrOFu0zxt6oA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNESqg0GgjsyPd5sLiGrOFu0zxt6oA';return true;">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="font-family:monospace;font-size:13px;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FPRINT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFbFi95CC-7FxCdk-6TWZkHeviJig';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FPRINT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFbFi95CC-7FxCdk-6TWZkHeviJig';return true;">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="font-family:monospace;font-size:13px;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FPRINT%2FMO_CUBES.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNH9ko3N30cwIq5C8PiSQObk7O0fHQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FPRINT%2FMO_CUBES.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNH9ko3N30cwIq5C8PiSQObk7O0fHQ';return true;">MO_<wbr>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;font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHtFlOfSFz_75F23B93KEdPwyxK6g';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHtFlOfSFz_75F23B93KEdPwyxK6g';return true;">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;font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNESqg0GgjsyPd5sLiGrOFu0zxt6oA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNESqg0GgjsyPd5sLiGrOFu0zxt6oA';return true;">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;font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FPRINT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFbFi95CC-7FxCdk-6TWZkHeviJig';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FPRINT.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFbFi95CC-7FxCdk-6TWZkHeviJig';return true;">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;font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FPRINT%2FE_DENSITY_CUBE.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGblPgGOkY7pcJMDJZsT8fMkhm20Q';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT%2FPRINT%2FE_DENSITY_CUBE.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGblPgGOkY7pcJMDJZsT8fMkhm20Q';return true;">E_<wbr>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/" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fpaulbourke.net%2Fdataformats%2Fcube%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHfyI9hEH8rzhH1GoHkhzVaQw-2kg';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fpaulbourke.net%2Fdataformats%2Fcube%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHfyI9hEH8rzhH1GoHkhzVaQw-2kg';return true;">http://paulbourke.net/<wbr>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" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Ftools%3Acubecruncher\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFASVQzWwPNH3VNfrO99E7VKQRsNA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Ftools%3Acubecruncher\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFASVQzWwPNH3VNfrO99E7VKQRsNA';return true;">https://www.cp2k.org/<wbr>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">On Mon, 12 Aug 2019 at 19:37, Brandon Meza Gonzalez <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="pgMdVy1UDAAJ" 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 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" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/da9f11a5-671d-42c6-b12a-8e89aa3e4330%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/da9f11a5-671d-42c6-b12a-8e89aa3e4330%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/da9f11a5-671d-42c6-<wbr>b12a-8e89aa3e4330%<wbr>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="javascript:" target="_blank" gdf-obfuscated-mailto="pgMdVy1UDAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.<wbr>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" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/2d284e94-f623-4b77-b99d-2132030b2aae%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/2d284e94-f623-4b77-b99d-2132030b2aae%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/2d284e94-f623-4b77-<wbr>b99d-2132030b2aae%<wbr>40googlegroups.com</a>.<br> </blockquote></div> </blockquote></div></div>