![9c6db0eac46b4c26e9f4427853ffb23a.png](https://img-blog.csdnimg.cn/img_convert/9c6db0eac46b4c26e9f4427853ffb23a.png)
1.Vaspkit
vaspkit由王伟老师等合作编写,通过vaspkit计算HSE06能带如下:
第一步PBE自洽:
HSE06杂化泛函计算能带需求权重为0的k点,先处理KPOINTS文件,以2D hexagon为例,首先依次输入vaspkit→302选择高对称点路径,注意与下面论文匹配
High-throughput electronic band structure calculations: Challenges and toolswww.sciencedirect.com![43a326dc30afe71903628e659a4daff1.png](https://img-blog.csdnimg.cn/img_convert/43a326dc30afe71903628e659a4daff1.png)
得到http://KPATH.in
KPOINTS Generated by VASPKIT.
20
Line-Mode
Reciprocal
0.0000000000 0.0000000000 0.0000000000 Gamma
0.5000000000 0.0000000000 0.0000000000 M
0.5000000000 0.0000000000 0.0000000000 M
0.3333333333 0.3333333333 0.0000000000 K
0.3333333333 0.3333333333 0.0000000000 K
0.0000000000 0.0000000000 0.0000000000 Gamma
然后依次输入vaspkit→251→2→0.03→0.03,查看KPOINTS文件类似下方:
Parameters to Generate KPOINTS (Don't Edit This Line): 0.030 0.030 19 104 123
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
...
0.33333333333333 0.33333333333333 0.00000000000000 2
0.00000000000000 0.00000000000000 0.00000000000000 0
0.01351351351351 0.00000000000000 0.00000000000000 0