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<div>Dear Xavier, </div>
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<div>Thanks a lot for the suggestion.</div>
<div>When we say "such a direction is perhaps experimentally known" and "we impose a given direction in real-space for the magnetic moment moments when we specify the (h k l) direction", do the magnetic moment mean the total magnetic moment, which is the sum
of spin and orbital moments? </div>
<div>In my system, we have a significant contribution of orbital moment, which is even larger than the spin moment.</div>
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<div>Best,</div>
<div><br>
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<div>Jianxin</div>
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<span style="font-weight:bold">From: </span>Rocquefelte <<a href="mailto:Xavier.Rocquefelte@cnrs-imn.fr">Xavier.Rocquefelte@cnrs-imn.fr</a>><br>
<span style="font-weight:bold">Organization: </span>IMN Nantes<br>
<span style="font-weight:bold">Reply-To: </span>A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Date: </span>Tuesday, July 29, 2014 9:38 AM<br>
<span style="font-weight:bold">To: </span>A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Subject: </span>Re: [Wien] Choice of magnetization axis in the case with spin-orbit coupling<br>
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<div>You must try different directions in order to find the magnetization </div>
<div>easy axis.</div>
<div>Such a direction is perhaps experimentally know in your case. Thus you </div>
<div>can check by considering few crystallographic directions.</div>
<div><br>
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<div>Should I always use positive values for (h k l)?</div>
<div>Or should I choose (0 0 1) when I prepare the spin moment to be up, that</div>
<div>is, during the stage of "instgen_lapw -ask"</div>
<div><br>
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<div>The answer is no. The spin sign (up/down) has no relationship with the </div>
<div>direction of the magnetic moment.</div>
<div>You are just imposing a given direction in real-space for the magnetic </div>
<div>moments when you specify the (h k l) direction.</div>
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<div>Cheers</div>
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<div>Xavier</div>
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<div>Le 29/07/2014 16:04, Zhu, Jianxin a écrit :</div>
<blockquote id="MAC_OUTLOOK_ATTRIBUTION_BLOCKQUOTE" style="BORDER-LEFT: #b5c4df 5 solid; PADDING:0 0 0 5; MARGIN:0 0 0 5;">
<div>Dear Peter and Wien2k users,</div>
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<div>For the spin-orbit case, when we run initso_lapw, we are prompted to</div>
<div>choose the moment direction</div>
<div><br>
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<div>---->Please select the direction of the moment ( h k l )</div>
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<div>I notice that the choices of e.g., (0 0 1) and (0 0 -1) give slight</div>
<div>different values.</div>
<div>In particular, when I choose (0 0 1), I obtain from LDA+U+SO</div>
<div><br>
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<div>:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.32640</div>
<div>:MMI001: MAGNETIC MOMENT IN SPHERE 1 = -4.71648</div>
<div><br>
</div>
<div>:ORB001: ORBITAL MOMENT: 0.00000 0.00000 4.59939 PROJECTION ON M</div>
<div>4.59939</div>
<div><br>
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<div>while with (0 0 -1), I obtain from LDA+U+SO with the rest of conditions</div>
<div>the same</div>
<div><br>
</div>
<div>:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.34861</div>
<div>:MMI001: MAGNETIC MOMENT IN SPHERE 1 = -4.72342</div>
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<div>:ORB001: ORBITAL MOMENT: 0.00000 0.00000 4.52838 PROJECTION ON M</div>
<div>-4.52838</div>
<div><br>
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<div><br>
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<div>Should I always use positive values for (h k l)?</div>
<div>Or should I choose (0 0 1) when I prepare the spin moment to be up, that</div>
<div>is, during the stage of "instgen_lapw -ask"</div>
<div>select spinpolarization up, dn or non-magnetic ( u, d, n )</div>
<div>u</div>
<div><br>
</div>
<div>while (0 0 -1) when I prepare the spin moment to be down, that is, during</div>
<div>the stage of "instgen_lapw -ask"</div>
<div>select spinpolarization up, dn or non-magnetic ( u, d, n )</div>
<div>d</div>
<div><br>
</div>
<div><br>
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<div>I appreciate if you can share your thought.</div>
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<div><br>
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<div>Thanks,</div>
<div><br>
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<div>Jianxin</div>
<div><br>
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