<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 14 (filtered medium)"> <style></style> </head> <body lang="EN-GB" link="blue" vlink="purple"> <div class="WordSection1"> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Dear Reshma<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">It is not fully clear to me what you want to achieve. You should provide an example (e.g. a simple test input) which shows your problem.<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">Best regards<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 style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> cp...@googlegroups.com [mailto:cp...@googlegroups.com] <b>On Behalf Of </b>Reshma Jose<br> <b>Sent:</b> 29 January 2018 16:06<br> <b>To:</b> cp...@googlegroups.com<br> <b>Subject:</b> Re: [CP2K:9928] Re: NEL Value fixing<o:p></o:p></span></p> <p class="MsoNormal"><o:p> </o:p></p> <div> <div> <div> <div> <div> <p class="MsoNormal">Dear Sir,<o:p></o:p></p> </div> <div> <p class="MsoNormal">Thank you for your kind reply.<o:p></o:p></p> </div> </div> <p class="MsoNormal" style="margin-bottom:12.0pt">I am able to proceed four alpha and zero beta 3d electrons as an initial guess. But could not get 22 electron in case of broken symmetry approach ie mixed spin case.<o:p></o:p></p> </div> <p class="MsoNormal">Thanks,<o:p></o:p></p> </div> <p class="MsoNormal">Reshma<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> <div> <p class="MsoNormal">On Mon, Jan 29, 2018 at 2:26 PM, Matthias Krack <<a href="mailto:matthia...@psi.ch" target="_blank">matthia...@psi.ch</a>> wrote:<o:p></o:p></p> <div> <p class="MsoNormal">Hi Reshma<br> <br> the &BS section is not quite intuitive. If you are looking for Cr(+2) with a 3d^4 configuration (i.e. with four alpha and zero beta 3d electrons as an initial guess), then you may try the following for the Cr kind:<br> <br> <span style="font-family:"Courier New""> &BS<br> &ALPHA<br> N 4 3<br> L 0 2<br> NEL -2 3<br> &END ALPHA<br> &BETA<br> N 4 3<br> L 0 2<br> NEL -2 -5<br> &END BETA<br> &END BS<br> <br> </span><span style="font-family:"Arial","sans-serif"">Best regards<span style="color:#888888"><br> <br> <span class="hoenzb">Matthias</span></span></span><o:p></o:p></p> <div> <div> <p class="MsoNormal"><br> On Monday, 29 January 2018 08:00:17 UTC+1, <a href="mailto:resh...@gmail.com" target="_blank"> resh...@gmail.com</a> wrote:<o:p></o:p></p> <div> <p class="MsoNormal" style="margin-bottom:12.0pt">Dear cp2k users,<br> <br> I am using Cr(II) based system for my calculations. I am facing problem in fixing the NEL value for Cr(II).<br> <br> &ALPHA<br> NEL -2 -1<br> L 0 2<br> N 4 3<br> &END ALPHA<br> &BETA<br> NEL -2 -1<br> L 0 2<br> N 4 3<br> &END BETA<br> <br> I am getting correct electron count of 22 electron for Cr(II) only when above mentioned NEL combination (alpha -1 and beta -1) are used. <br> But with the same alpha beta values (-1,-1) I can not proceed for broken symmetry approach.<br> Can anyone help me to fix the NEL value with which I can do broken symmetry calculations..<br> <br> Thanks,<br> Reshma<o:p></o:p></p> </div> </div> </div> </div> <div> <div> <p class="MsoNormal">-- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/LtbNYmFOzpM/unsubscribe" target="_blank"> https://groups.google.com/d/topic/cp2k/LtbNYmFOzpM/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+unsu...@googlegroups.com" target="_blank"> cp2k+unsu...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank"> cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank"> https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank"> https://groups.google.com/d/optout</a>.<o:p></o:p></p> </div> </div> </div> <p class="MsoNormal"><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+unsu...@googlegroups.com">cp2k+unsu...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout">https://groups.google.com/d/optout</a>.<o:p></o:p></p> </div> </body> </html>