<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 Andrew<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">Set the keyword <a href="https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html#MULTIPLICITY"> MULTIPLICITY</a> to the appropriate value, i.e. the desired difference between alpha and beta electrons plus one. Moreover, you can specify the initial electronic configuration for each atomic kind using the <a href="https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS.html"> BS section</a>.<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</span><span lang="DE-CH" style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><br> <br> </span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p></o:p></span></p> <p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com> <b>On Behalf Of </b>Andrew Horsfield<br> <b>Sent:</b> Montag, 6. Juli 2020 16:01<br> <b>To:</b> cp2k <...@googlegroups.com><br> <b>Subject:</b> [CP2K:13603] Magnetic Fe<o:p></o:p></span></p> <p class="MsoNormal"><o:p> </o:p></p> <div> <div> <p class="MsoNormal">I am attempting to carry out a calculation for ferromagnetic bcc Fe using CP2K 6.1. Attached are the input and output files.<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">The calculation runs to completion, but I am confused by the output. The multiplicity is not 1<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-bottom:12.0pt"> <span style="font-family:"Courier New"">Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]<br> <br> 1 alpha 0 1.000 -3.533760 -96.158487<br> 2 alpha 0 1.000 -0.171394 -4.663878<br> 1 beta 0 1.000 -3.422092 -93.119858<br> 2 beta 0 1.000 -0.151638 -4.126285<br> <br> 1 alpha 1 3.000 -2.201116 -59.895424<br> 1 beta 1 3.000 -2.092954 -56.952177<br> <br> 1 alpha 2 4.250 -0.282066 -7.675405<br> 1 beta 2 1.750 -0.191730 -5.217225</span><o:p></o:p></p> </div> <div> <p class="MsoNormal">yet the system appears to have zero spin moment:<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal"><span style="font-family:"Courier New""> !-----------------------------------------------------------------------------!<br> Mulliken Population Analysis<br> <br> # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment<br> 1 Fe 1 8.000000 8.000000 0.000000 0.000000<br> 2 Fe 1 8.000000 8.000000 0.000000 -0.000000<br> # Total charge and spin 16.000000 16.000000 0.000000 -0.000000<br> <br> !-----------------------------------------------------------------------------!</span><o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Between these blocks of output seems to be a rescaling step which might explain the discrepancy:<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-family:"Courier New"">Spin 1<br> Re-scaling the density matrix to get the right number of electrons for spin 1<br> # Electrons Trace(P) Scaling factor<br> 16 18.500 0.865<br> <br> Spin 2<br> Re-scaling the density matrix to get the right number of electrons for spin 2<br> # Electrons Trace(P) Scaling factor<br> 16 13.500 1.185</span><o:p></o:p></p> </div> <div> <p class="MsoNormal">Can anyone explain what is happening here and how I allow the system to be magnetic? Is there a keyword I need to add?<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> </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 view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/75d21ca6-b2cf-4273-9f34-35f58986c743o%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/75d21ca6-b2cf-4273-9f34-35f58986c743o%40googlegroups.com</a>.<o:p></o:p></p> </div> </body> </html>