<html 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-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Hi Frank<o:p></o:p></span></p> <p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">You may check for instance the last column of the “Mulliken Population Analysis” printout in the CP2K output file labelled with “Spin moment” (printed only with LSD) to retrieve information about the local atomic magnetic moments.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">HTH<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of "mdsimula...@gmail.com" <mdsimulationgroup@gmail.com><br> <b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Date: </b>Friday, 12 August 2022 at 15:00<br> <b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Subject: </b>[CP2K:17470] local magnetic moment - how to get?<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">Hello, <o:p></o:p></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">In a paper describing calculations on CuO using DFT+U, they mention " with a local magnetic moment of 0.63 µB per Cu atom". How do I do that in CP2K?<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">The only mention of magnetic moments I've seen in the documentation:<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">"""<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT.html">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL.html">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html">DFT</a> / <a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html">PRINT</a> / <a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MOMENTS.html">MOMENTS</a><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">MAGNETIC {Logical}<br> <em><span style="font-family:"Calibri",sans-serif">Calculate also magnetic moments, only implemented without periodic boundaries</span></em><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">"""<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">I have a periodic system so any help would be appreciated! <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Thanks<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Frank<o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">-- <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/035d5392-18dd-4e02-b266-03d7dc64d3aan%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/035d5392-18dd-4e02-b266-03d7dc64d3aan%40googlegroups.com</a>.<br> <br> <o:p></o:p></p> </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/D1382D28-13A2-42EA-9C25-3BDD40ECFA23%40psi.ch?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/D1382D28-13A2-42EA-9C25-3BDD40ECFA23%40psi.ch</a>.<br />