<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Jihoon Park,<br> These SUM values are in case.scf2up & case.scf2dn<br><br>grep :SUM case.scf2up<br>grep :SUM case.scf2up<br><br>add them for each direction<br><br>then substract the results<br><br>Best wishes<br>Bothina<br>--- On <b>Sat, 11/21/09, 박지훈 <i><firstchannel8@gmail.com></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: 박지훈 <firstchannel8@gmail.com><br>Subject: [Wien] MAE sum of eigenvalues<br>To: wien@zeus.theochem.tuwien.ac.at<br>Date: Saturday, November 21, 2009, 6:23 AM<br><br><div id="yiv737587160"><div>Dear WIEN2k users,</div>
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<div>I am trying to calculate MAE for MnBi.</div>
<div>My understanding is that the difference of eigenvalue sums of easy and hard axes is the MAE.</div>
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<div>I found the following in another question.</div>
<div>"you converge calculation without s-o, then run lapwso, lapw2up/dn for two M directions <br>and take the difference of eigenvalue sums"</div>
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<div>So, I did the "initialize calculation" with LSDA. And then set the magnetization direction in "initso lapw" and ran.</div>
<div>Is this right?</div>
<div>I found "SUM OF EI" in "outputst" file. But I guess that it is not what I am looking for.</div>
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<div>I cannot find the sum of eigenvalues. Where is it?</div>
<div>I tried to find it in all of output files.</div>
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<div>All my best,</div>
<div>Jihoon Park</div>
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