[Pw_forum] which one is the correct way of calculating magnetocrystalline anisotropy energy?

[庞瑞(PANG Rui)]

Dear all
There seems to be two procedures of calculating MAE in QE: 1)setting a starting_magnetization that is close to the desire axis and doing a full SCF; 2)using constraint on the direction of magnetic moments. However, these two methods do not give the same numbers. So which one ought to be used?








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庞瑞(PANG Rui)



South University of Science and Technology of China/Department of Physics

No.1088,Xueyuan Road, Shenzhen,Guangdong
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