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耦合参数在输入程序之前需要乘以1/2吗 #25

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iukv opened this issue Dec 8, 2022 · 1 comment

iukv commented Dec 8, 2022

老师您好，想再确认一下，请问第一性原理计算的J转换成K之后，在输入程序之前，需要乘以1/2 吗

issues1
issues9
这两个issues 一个说乘以1/2，一个说不需要乘以1/2，着实有点懵。
盼望解答，不胜感激！

Owner

golddoushi commented Dec 9, 2022

软件中的J指的是两个磁矩之间的耦合能。
到底除不除2，取决于DFT计算出来的结果是耦合能，还是耦合能的两倍。这个跟具体的计算细节有关。

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