Dear Diego<div><br /></div><div>The initialisation of the atomic orbitals' occupation is done as for a restricted case. </div><div>Then for the unrestricted case, it is simply divided by 2.</div><div>Hence for Fe one considers 6 electrons in 3d. To get the high spin state, one should add 4 electron in Alpha and remove 4 in Beta, or viceversa.</div><div>The resulting electronic structure should then show 5 electrons in Alpha and 1 in Beta.</div><div><br /></div><div>Best</div><div>Marcella <br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, May 30, 2023 at 2:22:03 PM UTC+2 Diego López wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Krack,<br><br>thank you a lot for your comments. The &BS section seems to be really usefull but I am struggling to obtain the actual electronic configuration of my system (Y3Fe5O12). I am trying to model theese Fe3+ (d5) ions, where Fe1 will be spin up and Fe2 will be spin down using the attatched &BS section on the input. <br><div><br></div><div>&KIND Fe1<br> ELEMENT Fe<br> BASIS_SET SZV-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q16<br> &BS<br> &ALPHA<br> NEL -2 -1<br> L 0 2<br> N 4 3<br> &END<br> &BETA<br> NEL -2 -4<br> L 0 2<br> N 4 3<br> &END<br> &END<br> &END KIND<br> &KIND Fe2<br> ELEMENT Fe<br> BASIS_SET SZV-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q16<br> &BS<br> &ALPHA<br> NEL -2 -4<br> L 0 2<br> N 4 3<br> &END<br> &BETA<br> NEL -2 -1<br> L 0 2<br> N 4 3<br> &END<br> &END<br> &END KIND</div><div><br></div><div>The electronic configuration of Fe is [Ar] 4s2 3d6 and the one of Fe3+ ions is [Ar] 3d5, so I tried to extract both 4s electrons and 1 of 3d in each spin orientation, but in the output I see that there is something wrong:</div><div><br></div><div>Guess for atomic kind: Fe1<br><br> Electronic structure<br> Total number of core electrons 10.00<br> Total number of valence electrons 11.50<br> Total number of electrons 21.50<br> Multiplicity triplet<br> Alpha Electrons<br> S [ 1.00 1.00] 1.00<br> P [ 3.00] 3.00<br> D 2.50<br> Beta Electrons<br> S [ 1.00 1.00] 1.00<br> P [ 3.00] 3.00<br> D 1.00</div><div><br></div><div>Guess for atomic kind: Fe2<br><br> Electronic structure<br> Total number of core electrons 10.00<br> Total number of valence electrons 11.50<br> Total number of electrons 21.50<br> Multiplicity triplet<br> Alpha Electrons<br> S [ 1.00 1.00] 1.00<br> P [ 3.00] 3.00<br> D 1.00<br> Beta Electrons<br> S [ 1.00 1.00] 1.00<br> P [ 3.00] 3.00<br> D 2.50</div><div><br></div><div>How could I configure the &BS section to obtain an accurate description of my system?</div><div><br></div><div>Thanks in advanced.</div><div><br></div><div>Best,</div><div>Diego<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El martes, 30 de mayo de 2023 a las 13:31:11 UTC+2, Krack Matthias escribió:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt">Dear Diego<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Both keywords can be used to define the initial atomic states and the total magnetization of the system in conjunction with the MULTIPLICITY keyword. The &BS section
provides a more detailed (orbital resolved) control.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Diego López <<a rel="nofollow">diego...@gmail.com</a>><br>
<b>Date: </b>Monday, 29 May 2023 at 17:25<br>
<b>To: </b>cp2k <<a rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:18863] How to correctly set magnetization in CP2K<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Dear CP2k users, I am interested on the study of Y3Fe5O12 and now I am trying to set the adequate magnetization for Fe atoms. The unit cell has 40 Fe atoms and the magnetic ground
state experimentally observed is ferrimagnetic (24 Fe atoms spin up and 16 Fe atoms spin down).<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Which is the proper way to specify the magnetization of the system? &MAGNETIZATION or &BS? Are they compatible? How would be the &BS specification for this case?<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thanks in advanced. <u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Regards,<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Diego<u></u><u></u></span></p>
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</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">--
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