[QE-users] Magnetization decreased rapidly at the final SCF calculation

[evan]

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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