[Pw_forum] anisotropy energy

[ali kazempoor]

Dear all
For obtaining correct results for MAE(magnetic anisotropy energy), at first we must relax atomic positions. Does This relaxation must be done by a pseudopotential that  include the spin-orbit effect or  without spin -orbit in pseudopotential?
After  obtaining the optimum atomic position , for obtaining the accurate MAE , which Kpoint mesh is suitable( high K mesh or as perviuos step(relaxation)  common K mesh)?
 And what is suitable for thereshold of energy?
thanks a lot
Ali Kazempour, Dept. Of . Phys. .Isfahan university of technology


      
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