VASP算出来的DOS，用p4vasp分元素处理之后加起来和total不相等

747148432wsy · 发表于 Post on 2024-6-1 23:01:28

想问一下大家，为什么我用VASP算出来的DOS，用p4vasp分元素处理之后加起来和total不相等

lcq845402558 · 发表于 Post on 2024-6-3 11:14:43

Please note that the charges that are obtained by integrating the charge density in the volumes of the spheres (with r=RWIGS) around each atom. Any space in the cell which is NOT covered by these spheres is not accounted for.

747148432wsy · 发表于 Post on 2024-6-3 11:18:44

lcq845402558 发表于 2024-6-3 11:14
Please note that the charges that are obtained by integrating the charge density in the volumes of t ...

好的感谢感谢

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[VASP] VASP算出来的DOS，用p4vasp分元素处理之后加起来和total不相等