<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="EN-US" link="blue" vlink="purple"> <div class="WordSection1"> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Nick<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">The code looks like a stand-alone program reading a CP2K WFN restart file and writing the information in the same format to a new file. In between the code manipulates the orbital occupations of HOMO and LUMO, i.e. these values are set to 0 and 1, respectively. Check in read/write subroutines in </span><a href="https://github.com/cp2k/cp2k/blob/master/src/qs_mo_io.F">https://github.com/cp2k/cp2k/blob/master/src/qs_mo_io.F</a> <span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">for details. Most of the code might have been copy-pasted from there. I guess that the re-written file is then used to restart a CP2K run with a modified orbital occupation.<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">HTH<o:p></o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:#1F497D">__________________________________________<br> Paul Scherrer Institut <br> Dr. Matthias Krack<br> OHSA/D07<br> Forschungsstrasse 111<br> 5232 Villigen PSI<br> Switzerland<br> <br> </span><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p></o:p></span></p> <div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"> <div> <div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp2k@googlegroups.com <cp2k@googlegroups.com> <b>Im Auftrag von </b>Nicholas Winner<br> <b>Gesendet:</b> Dienstag, 23. November 2021 22:43<br> <b>An:</b> cp2k <cp2k@googlegroups.com><br> <b>Betreff:</b> [CP2K:16297] Fixed band occupations during SCF<o:p></o:p></span></p> </div> </div> <p class="MsoNormal"><o:p> </o:p></p> <p class="MsoNormal">I am trying to mimic a technique shown in the literature with other codes.<o:p></o:p></p> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Given bands in VB and CB, and an in-gap state with N electrons, an ionized state can be simulated without the need for a charged supercell by taking some n < N electrons from the in gap state and moving them to LUMO. A similar procedure can be performed for VB and holes.<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">I'd like to be able to do this in CP2K so I can try this using OT+ADMM of hybrid calculations. This is quite straight forward in many codes, but CP2K may have some difficulties with it according to what I've seen on here.<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">There was another conversation a few years ago regarding this: <a href="https://groups.google.com/g/cp2k/c/WV2VqCd1z9Q/m/JX7OgUmQCgAJ">https://groups.google.com/g/cp2k/c/WV2VqCd1z9Q/m/JX7OgUmQCgAJ</a><o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">But I am unable to follow some of the discussion, and the last message refers to some FORTRAN code that I assume is supposed to be inserted into CP2K source somewhere.<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Could anyone shed some light on this?<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Thanks<o:p></o:p></p> </div> <div> <p class="MsoNormal">Nick<o:p></o:p></p> </div> <p class="MsoNormal">-- <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:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/63fb747b-1bee-4ea0-9a56-5186d8e98a70n%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/63fb747b-1bee-4ea0-9a56-5186d8e98a70n%40googlegroups.com</a>.<o:p></o:p></p> </div> </div> </body> </html> <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:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/e9fee8ef6919496da3681fb092292124%40psi.ch?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/e9fee8ef6919496da3681fb092292124%40psi.ch</a>.<br />