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

庞瑞(PANG Rui) pang.r at sustc.edu.cn
Sun May 24 15:22:19 CEST 2015

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?


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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