[Wien] sum of eigenvalue

[Bin Shao]

Dear all,

According the force theorem method, we can calculate MAE by the following
steps in wien2k:

   1. nosoc-scf
   2. x lapwso -up
   3. x lapw2 -so -up/dn
   4. add "SUM of EIGENVALUE" of spin-up and that of spin-dn
   5. get the difference of the above value with different directions of
   magnetization

But when I intend to find the MAE contribution from different k-points, I
encountered some problems. I tried to sum the eigenvalues at some special
k-point manually from the case.energysodn/up files and used the fermi energy
to determine the occupied states. Next I sum the eigenvalue of this occupied
states including spin-up and spin-down and then get the difference of this
values with different directions. In some cases, the contribution to MAE at
a k-points maybe very large and the reason is that there may be one less
occupied band near the fermi level in one direction than another. I have
check the references and found a method called state-tracking to avoid this.

So here is my question, how does the wien2k code obtain the "SUM of
EIGENVALUE" in lapw2 to avoid the problem mentioned above? Please give me
some comments, thank you in advanced!

Best regards,

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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