[Wien] Magnetic material relaxation, RMT, MAE calculations

[Jihoon Park]

Dear users,


I am really wondering if we have to "relax" structure everytime when
calculating magnetic materials.
When relaxed, the magnetic properties, especially K value, become too far
from experimental data; K value calculated from not relaxed structure is
also far from the experimental one.

I tried force theorem as well, but that is still far from the experimental
data too.

Everytime my calculated K value is reversed.
For example, energies for <001> and <100> are compared and used to calculate
K.
But I do not understand why the energy for <100> is lower than that of
<001>.
Experimentally, <001> is stable for MnAl.


And another qeustion is about RMT.
Is it okay to change RMT to fit experimental data?
I tried several times to fit experimental one, but still question myself if
that is okay.
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