Dear users,
I'm calculating the magnetization of Co-doped SiC with vc-relax optimization
mode, in which the Co impurity substitutes the Si site. I find the total
magnetization is always 5 Bohr magnetic moments during the structure
optimization, however, the magnetization is rapidly decreased to 3 Bohr
magnetic moments at the end of the final SCF calculation based on the relaxed
structure. This is strange for me, I do not how to figure it out.
Any suggestion or comment is appreciated. Thanks for your kind help in advance.
Best regards
Evan
University of South China
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