Dear QE users,
I am performing calculations for atomic and orbital resolved magnetic
anisotropy energy (MAE). I used projwfc.x with spin-orbit coupling (SOC)
and obtained the following output file format for a single magnetic
moment orientation (e.g., in-plane).
Atom 1 Fe
... s_up, s_down
eband_l_m_atom 0 1 1 -0.8276049837E+02 -0.8361757118E+02
... s_up, s_down
eband_l_m_atom 0 1 1 -0.2608445926E+01 -0.2705318778E+01
... {p_up}, {p_down}
eband_l_m_atom 1 1 1 -0.4787349238E+02 -0.4864604079E+02
... (output continues for other orbitals)
eband_l_m_atom (eV) = 1 -0.5103815297E+03
I have a few questions regarding this output:
(i) Meaning of Last Two Columns: What do the last and second-to-last
columns represent? Are they the total band energy (eband_tot) and
projected total band energy (eband_proj_tot) in eV, respectively?
(ii) Fermi Energy Subtraction: Is it necessary to subtract the Fermi
energy from all eigenvalues before calculating the MAE decomposition? Or
is the Fermi energy already subtracted in the output?
(iii) s-orbital Contribution: When comparing orbital energies between
two different magnetic moment orientations (e.g., phi=0 and phi=90) to
obtain the MAE, the s-orbital also seems to contribute with a non-zero
value. This is unexpected because the s-orbital shouldn't contribute to
MAE, especially due to SOC. This behavior persists even after
subtracting the Fermi energy.
Kindly help for the same, what am I doing wrong? Apologize for such
basic questions.
Thank you for your time and assistance.
AMAR KUMAR
Ph.D. student
Indian Institute of Technology, Delhi
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