<html><head><style id="outgoing-font-settings">#response_container_BBPPID{font-family: initial; font-size:initial; color: initial;}</style></head><body style="background-color: rgb(255, 255, 255); background-image: initial; line-height: initial;"><div id="response_container_BBPPID" style="outline:none;" dir="auto" contenteditable="false"> <div name="BB10" id="BB10_response_div_BBPPID" dir="auto" style="width:100%;"> Hi Matthias, </div><div name="BB10" id="BB10_response_div_BBPPID" dir="auto" style="width:100%;"><br></div><div name="BB10" id="BB10_response_div_BBPPID" dir="auto" style="width:100%;">Thanks. </div>                                                                                                                                      <div name="BB10" id="response_div_spacer_BBPPID" dir="auto" style="width:100%;"> <br style="display:initial"></div><div name="BB10" id="response_div_spacer_BBPPID" dir="auto" style="width:100%;">Andrew </div> <div id="blackberry_signature_BBPPID" name="BB10" dir="auto">     <div id="_signaturePlaceholder_BBPPID" name="BB10" dir="auto"><p dir="ltr">Sent from my BlackBerry</p></div> </div></div><div id="_original_msg_header_BBPPID" dir="auto">                                                                                                                                             <table width="100%" style="border-spacing: 0px; display: table; outline: none;" contenteditable="false"><tbody><tr><td colspan="2" style="padding: initial; font-size: initial; text-align: initial;">                           <div style="border-right: none; border-bottom: none; border-left: none; border-image: initial; border-top: 1pt solid rgb(181, 196, 223); padding: 3pt 0in 0in; font-family: Tahoma, "BB Alpha Sans", "Slate Pro"; font-size: 10pt;">  <div id="from"><b>From:</b> matthi...@psi.ch</div><div id="sent"><b>Sent:</b> 7 July 2020 8:53 a.m.</div><div id="to"><b>To:</b> cp...@googlegroups.com</div><div id="reply_to"><b>Reply to:</b> cp...@googlegroups.com</div><div id="subject"><b>Subject:</b> RE: [CP2K:13604] Magnetic Fe</div></div></td></tr></tbody></table> <br> </div><!--start of _originalContent --><div name="BB10" dir="auto" style="background-image: initial; line-height: initial; outline: none;" contenteditable="false"><style>#ssc9827 p.MsoNormal,#ssc9827 li.MsoNormal,#ssc9827 div.MsoNormal{margin: 0cm;margin-bottom: 0.0001pt;font-size: 12pt;font-family: "Times New Roman", serif;}#ssc9827 a:link,#ssc9827 span.MsoHyperlink{color: blue;text-decoration: underline;}#ssc9827 a:visited,#ssc9827 span.MsoHyperlinkFollowed{color: purple;text-decoration: underline;}#ssc9827 p{margin-right: 0cm;margin-left: 0cm;font-size: 12pt;font-family: "Times New Roman", serif;}#ssc9827 .MsoChpDefault{font-family: "Calibri", sans-serif;}#ssc9827 div.WordSection1{}</style><div id="ssc9827"><div><div class="WordSection1">
<p class="MsoNormal"><span style="font-size:11pt;font-family:'calibri' , sans-serif;color:#1f497d">Hi Andrew</span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:'calibri' , sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span style="font-size:11pt;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>.</span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:'calibri' , sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:'calibri' , sans-serif;color:#1f497d">HTH</span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:'calibri' , sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span style="font-size:11pt;font-family:'calibri' , sans-serif;color:#1f497d">Matthias</span><span style="font-size:10pt;font-family:'calibri' , sans-serif;color:#1f497d"><br>
<br>
</span><span style="font-size:11pt;font-family:'calibri' , sans-serif;color:#1f497d"></span></p>
<p class="MsoNormal"><b><span style="font-size:11pt;font-family:'calibri' , sans-serif">From:</span></b><span style="font-size:11pt;font-family:'calibri' , sans-serif">  <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>>
<b>On Behalf Of </b>Andrew Horsfield<br>
<b>Sent:</b> Montag, 6. Juli 2020 16:01<br>
<b>To:</b>  cp2k <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:13603] Magnetic Fe</span></p>
<p class="MsoNormal"> </p>
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<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.</p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal">The calculation runs to completion, but I am confused by the output. The multiplicity is not 1</p>
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<p class="MsoNormal"> </p>
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<div>
<p class="MsoNormal" style="margin-bottom:12pt"> <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      -<a href="tel:0282066">0.282066</a>     -7.675405<br>
                       1     beta  2          1.750      -0.191730     -5.217225</span></p>
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<p class="MsoNormal">yet the system appears to have zero spin moment:</p>
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<p class="MsoNormal"> </p>
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<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></p>
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<p class="MsoNormal"> </p>
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<div>
<p class="MsoNormal">Between these blocks of output seems to be a rescaling step which might explain the discrepancy:</p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal" style="margin-bottom:12pt"><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></p>
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<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?</p>
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<p class="MsoNormal"> </p>
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