本帖最后由 zhongyuabc 于 2019-1-25 20:34 编辑
官网中提到：For hybrid functionals and Hartree-Fock, the band structure can be calculated by adding additional k-points with zero weight to the KPOINTS file. This is easily achieved, by performing first a standard hybrid functional calculation with a conventional KPOINTS file. After the run, copy the IBZKPT file to the KPOINTS file (this file stores explictly the list of k-points used in the previous calculation), and simply add the desired additional k-points with zero weight. Since VASP uses an iterative matrix diagonalization and since the added k-points do not influence the energy, one needs to force VASP to perform at least 5 iterations before inspecting the one-electron energies at k-points with zero weight (NELMIN = 5).
我现在用HSE06做完自洽计算，接着要做非自洽计算，遇到了以下下四个问题：
1.把IBZKPT（图1）中的内容复制到KPOINTS后，加入额外权重为0的点是必须加的吗？为什么？
2.如果是必须加的，需要加入一些什么样的点？是根据文献或者seek-path中生成的点来确定的吗？
3.我把计算结构的.cif导入到seek-path中，得到了如下的推荐路径Γ—X|Y—Γ—Z|R2—Γ—T2|U2—Γ—V2|Γ—X'|Y'—Γ—Z'|R2'—Γ—T2'|U2'—Γ—V2' 。路径中的竖线代表什么意思？如何去理解这条路径呢？我在选择路径的时候是不是只选择Γ—X—Γ—Z—Γ—T2—Γ—V2—X'—Γ—Z—Γ—T2—Γ—V2' 就可以了？如果不是，我该怎么选择呢？（其中各高对称点的数据如下图2所示）
4.按照以上各种不确定的理解，我的KPOINTS是否可以如图3所示？
谢谢前辈们的解答！（PS：因为我的晶体结构属于三斜晶体，暂时不能用vaspkit生成可用的KPOINTS）
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发表于 Post on 2019-1-25 20:30:41
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