[Wien] Magnetocrystalline anisotropy energy

[Bin Shao]

Dear all,

I intend to calculate magetocrystalline anisotropy (MCA) energy of the bcc
Fe monolayer. Since the MCA energy usually has an order of magnitude about
10^-6 eV, it's a tough work to get its calculated numerical value. The
reference PRB. *54*. 61 proposes a torque method and the MCA energy can be
easily evaluated through the expectation value of the angular derivative of
the spin-orbit coupling Hamiltonian at an certain angle with this method.
The paper gives an example of the free monolayer Fe using FLAPW method and
mentioned that "one only needs the self-consistent scalar relativistic
charge-spin density or potential and then performs one second-variational
calculation with the SOC hamiltonian invoked."

So, I want to know how to do this calculation, or to get the angular
derivative of the derivative of the spin-orbit coupling Hamiltonian  in
Wien2K.

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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