毅然毅然 发表于 2024-8-29 23:48:35

关于vaspkit 710处理二维材料的光学性质

来请教各位老师和小伙伴们啦：我在计算处理二维材料的光学性质，但我在结果文件OUTCAR与.xml中均发现了两组虚部和实部，以以下文字开头：frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) density-density

frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) density-density

frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) current-current (2nd set in vasprun.xml)

frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) current-current (2nd set in vasprun.xml)

由于vaspkit710后处理得到的吸收系数等均是以介电函数的实部和虚部为基础，那么vaspkit在.xml中提取实部和虚部时，究竟是以哪组数据为基础呢
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