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For the Kerker scheme (IMIX =1) either AMIX or BMIX can be optimized, but we recommend to change only BMIX and keep AMIX fixed (you must decrease BMIX if the mean eigenvalue is larger than one, …
2025年12月15日 · 输出文件分析 VASP会在OUTCAR文件中输出混合矩阵的特征值，用户可以通过分析这些数据来判断当前AMIX值是否合适。 如果特征值接近1，则说明混合比例合理；否则可能需要调 …
AMIX = 0.02 0.02适合金属体系，对于半导体体系，AMIX = 0.2在大部分情况下可以使电子迭代更快， LNONCOLLINEAR 非共线磁结构计算。 进行非共线磁结构计算时，可以不加自旋轨道耦合，默认 …
AMIX_MAG is a parameter for spinpolarized calculations in VASP, a software for ab-initio materials modeling. It controls the linear mixing of the magnetization density and has a default value of 1.6.
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