[QE-users] the magnetic anisotropy energy

imane BEZZAOUI imane.bezzaoui at ump.ac.ma
Thu Dec 15 14:38:38 CET 2022


 Dear Cyrille
I would calculate the magnetic anisotropy energy (MAE)  as a function of
the number of atomic layers N using the force theorem in quantum espresso
for Fe/Au(111). I already, know the steps of how to calculate it, but how
do I get the right magnetic anisotropy energy  .there are convergence tests
for K-points in scf and nscf ? and how I chose the K-points in scf
calculation
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