<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto">Dear wien2k users,<div><br><div>I am dealing with magnetic anisotropy calculations in multilatered supercells.</div><div>From total energy an/or force theorem, I could calculate total MAE values. It works quite well.</div><div><br></div><div>However, for deeper analysis of surface perpendicular anisotropy issues, I would like to get layer and/or orbital contributions to the total MAE.</div><div>For layer contribution one possibility would be to use the Bruno’s formula, but this only works when splin flip is neglected...that is not allways the case...as clearly seen by looking at density matrix components generated by lapwdm when SO is present...</div><div><br></div><div>Is there any way in wien2k to get acces to layer and orbital decomposition of the total energy, so that to be able to directly calculate corresponding resolved MAE?</div><div>Could someone help me with some advice related to this?</div><div><br></div><div>With thanks in advance,</div><div>C. Tiusan</div><div><br><div id="AppleMailSignature" dir="ltr"><div>——————————————————————————</div><div><span style="font-size: 13pt; background-color: rgba(255, 255, 255, 0);">Prof. Phd. </span><span style="font-size: 13pt; background-color: rgba(255, 255, 255, 0);">Eng. Habil. Coriolan Viorel TIUSAN </span></div><div><span style="background-color: rgba(255, 255, 255, 0);">------------ <br>Department of Physics and Chemistry <br>Technical University of Cluj-Napoca <br></span><span style="font-size: 13pt; background-color: rgba(255, 255, 255, 0);">Center of Superconductivity, Spintronics and Surface Science </span></div><div><span style="background-color: rgba(255, 255, 255, 0);">Str. Memorandumului No. 28, RO-400114</span></div><div><span style="background-color: rgba(255, 255, 255, 0);"> Cluj-Napoca, ROMANIA<br> Tel: <a href="tel:+40-264-401-465" dir="ltr" x-apple-data-detectors="true" x-apple-data-detectors-type="telephone" x-apple-data-detectors-result="18">+40-264-401-465</a> Fax: <a href="tel:+40-264-592-055" dir="ltr" x-apple-data-detectors="true" x-apple-data-detectors-type="telephone" x-apple-data-detectors-result="19">+40-264-592-055</a> <br> Cell: <a href="tel:+40-732-893-750" dir="ltr" x-apple-data-detectors="true" x-apple-data-detectors-type="telephone" x-apple-data-detectors-result="20">+40-732-893-750</a> <br> e-mail: <a href="mailto:coriolan.tiusan@phys.utcluj.ro" dir="ltr" x-apple-data-detectors="true" x-apple-data-detectors-type="link" x-apple-data-detectors-result="21">coriolan.tiusan@</a><a href="http://phys.utcluj.ro">phys.utcluj.ro</a> </span></div><div><span style="background-color: rgba(255, 255, 255, 0);">————— <br>Senior Researcher <br>National Center of Scientific Research - FRANCE <br> web: <a href="http://www.c4s.utcluj.ro/webperso/tiusan/welcome.html" dir="ltr" x-apple-data-detectors="true" x-apple-data-detectors-type="link" x-apple-data-detectors-result="23/2" style="-webkit-text-decoration-color: rgba(0, 0, 0, 0.258824);">http://www.c4s.utcluj.ro/webperso/tiusan/welcome.html</a> <br>_________________________________________</span><br style="font-family: UICTFontTextStyleTallBody; font-size: 16px; -webkit-text-size-adjust: auto;"></div><div><br></div></div><div dir="ltr"><br></div></div></div></body></html>