I am calculating the magnetic anisotropy (MAE) of a metal-organic crystalline system. Once obtained well converged spin orientations do I have to calculate the differences between Uele or do I have to use Utot?
When I consider Uele I find a (reasonable) MAE of 10 meV, however when considering the Utot the MAE is zero.
Thank you in advance for your comments. All the best
Luca
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Re: about MAE( No.1 )
Date: 2016/12/26 17:26
Name: T. Ozaki
Hi,
Strictly speaking, Utot should be used rather than Uele. since Utot is the total energy, while Uele is the sum of eigenenergies for occupied states. Our benchmark calculations for several systems such as L10-FePt provided a reasonable MAE by employing Utot.
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about MAE
Re: about MAE