[Wien] Layer and orbital resolved MAE contribution

[ctiusan]

Dear wien2k users,

I am dealing with magnetic anisotropy calculations in multilatered supercells.
From total energy an/or force theorem, I could calculate total MAE values. It works quite well.

However, for deeper analysis of surface perpendicular anisotropy issues, I would like to get layer and/or orbital contributions to the total MAE.
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...

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?
Could someone help me with some advice related to this?

With thanks in advance,
C. Tiusan

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Prof. Phd. Eng. Habil. Coriolan Viorel TIUSAN              
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Department of Physics and Chemistry                             
Technical University of Cluj-Napoca                             
Center of Superconductivity, Spintronics and Surface Science 
Str. Memorandumului No. 28, RO-400114
 Cluj-Napoca, ROMANIA
    Tel: +40-264-401-465 Fax: +40-264-592-055                 
    Cell: +40-732-893-750                            
    e-mail: coriolan.tiusan at phys.utcluj.ro 
————— 
Senior Researcher                                              
National Center of Scientific Research - FRANCE                            
 web: http://www.c4s.utcluj.ro/webperso/tiusan/welcome.html     
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