<html><body><div id="edo-message"><div></div>Seems the main reason of bias in MAE calculation is you used very high symmetry in struct. It is recommended to run initso_lapw first to ensure our struct symmetry is lowest or just use lowest symmetry with P_1 (means doesn’t group any atoms).</div><div id="edo-message"><br></div><div id="edo-message">When we use high symmetry, structure changes when applying magnetization direction giving unreasonable MAE. Always make sure number of atoms and number of symmetry operations are same in scf and so calculation.</div><div id="edo-message"><br></div><div id="edo-message">The Best,</div><div id="edo-message"><br></div><div id="edo-message">T.</div><div id="edo-message"><br></div><div id="edo-original"><div><blockquote type="cite" style="margin:1ex 0 0 0;border-left:1px #ccc solid;padding-left:0.5ex;"><div>On Aug 30, 2019 at 13:13, <<a href="mailto:nileemasharma012@gmail.com">Nileema Sharma</a>> wrote:<br><br></div><div><div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><div class="gmail_default">Dear P. Blaha and WIEN2k users,</div>
<div class="gmail_default">I am new to WIEN2k and using 18.2 version of it.<br>
</div>
<div class="gmail_default">I
am trying to apply force theorem to calculate MAE, by applying SOC in
100 and 001 directions for spinpolarized hexagonal system.</div>
<div class="gmail_default">I followed following steps for Force theorem</div>
<div class="gmail_default">-took scf converged file to new directory.</div>
<div class="gmail_default">-edited case.indm and case.indmc files with necessary changes in the same directory<br>
</div>
<div class="gmail_default">-initso_lapw (all atoms were applied SOC, used default values of EMAX default, RLO to all, used new structure after SO)</div>
<div class="gmail_default">-x lapw1 -up/-dn</div>
<div class="gmail_default">-x lapwso -up</div>
<div class="gmail_default">-x lapw2 -so -up/-dn<br>
</div>
<div class="gmail_default">First I tried to use low symmetry 1_P1 structure in which I was unable to proceed beyond "x lapw2 -so -up/-dn" with an error "<span style="font-family:Arial,Helvetica,sans-serif">LAPW2: semi-core band ranges too large.</span>" </div>
<div class="gmail_default">So, I have used the original structure for calculation (high symmetry structure-24 symmetry)</div>
<div class="gmail_default">In
this case 001 direction works fine, but in 100 direction number of
in-equivalent atoms increases and symmetry is reduced to 8.</div>
<div class="gmail_default">Would it effect my further calculations and the result for MAE?</div>
<div class="gmail_default">If I can resolve this problem can you please suggest me the best way to get rid of these problems?</div>
<div class="gmail_default">Thank you!!</div></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><br></div></div></div></div>
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