VASP_杂化泛函计算
HSE计算band一共分为了两步
- PBE-Level自洽，生成CHGCAR
- HSE的计算，使用新的KPOINTS，直接计算band
参考
- vaspkit1.00手册
- VASP中杂化泛函计算参数设置
- vaspkit做杂化泛函能带计算方法
注意
开始的时候我使用的vaspkit版本时0.73
但是最后一步生成BAND.dat的时候出现了兼容性问题
如果你也遇到了相同的问题，不妨换一个vaspkit版本试试
1. PBE-Level自洽，生成CHGCAR
INCAR
Global Parameters
ISTART = 1
LREAL = Auto
PREC = Normal
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID= .TRUE.
Static Calculation
ISMEAR = 0
SIGMA = 0.05
LORBIT = 11
NEDOS = 2001
NELM = 60
EDIFF = 1E-05POSCAR
Cs2AgBiBr6_mp-1078250_computed
1.0
8.1234998703 0.0000000000 0.0000000000
4.0617499352 7.0351572553 0.0000000000
4.0617499352 2.3450524184 6.6328098693
Cs Ag Bi Br
2 1 1 6
Direct
0.250000000 0.250000000 0.250000000
0.750000000 0.750000000 0.750000000
0.500000000 0.500000000 0.500000000
0.000000000 0.000000000 0.000000000
0.250809997 0.250809997 0.749189973
0.749189973 0.749189973 0.250809997
0.749189973 0.250809997 0.250809997
0.250809997 0.749189973 0.749189973
0.250809997 0.749189973 0.250809997
0.749189973 0.250809997 0.749189973KPOINTS
K-Mesh Generated with KP-Resolved Value (Low=0.08~0.05, Medium=0.04~0.03, Fine=0.02~0.01): 0.030
0
Monkhorst-Pack
5 5 5
0.0 0.0 0.02. HSE的计算，使用新的KPOINTS，直接计算band
INCAR
Global Parameters
ISTART = 1
LREAL = .FALSE.
PREC = Normal
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID= .TRUE.
Static Calculation
ISMEAR = 0
SIGMA = 0.05
LORBIT = 11
NEDOS = 2001
NELM = 60
EDIFF = 1E-08
HSE06 Calculation
LHFCALC= .TRUE.
AEXX = 0.25
HFSCREEN= 0.2
ALGO = ALL
TIME = 0.4
PRECFOCK= N
! NKRED = 2第二步的KPOINTS具有特殊的格式，需要按照下面的方法使用vaspkit生成
vaspkit -> 3 -> 303(302) ->KPATH.in（具有pure functional的格式，可以自行调整顺序）
vaspkit -> 25 -> 251 -> KPOINTS （根据KPATH.in，生成hybird functional的KPOINTS文件）
KPOINTS
Parameters to Generate KPOINTS (Don't Edit This Line): 0.030 0.030 10 54 4 15 12 9 18
64
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
0.20000000000000 0.00000000000000 0.00000000000000 8
0.40000000000000 0.00000000000000 0.00000000000000 8
0.20000000000000 0.20000000000000 0.00000000000000 6
0.40000000000000 0.20000000000000 0.00000000000000 24
-0.40000000000000 0.20000000000000 0.00000000000000 24
-0.20000000000000 0.20000000000000 0.00000000000000 12
0.40000000000000 0.40000000000000 0.00000000000000 6
-0.40000000000000 0.40000000000000 0.00000000000000 12
-0.40000000000000 0.40000000000000 0.20000000000000 24
0.00000000000000 0.00000000000000 0.00000000000000 0
0.03571428571429 0.03571428571429 0.03571428571429 0
0.07142857142857 0.07142857142857 0.07142857142857 0
0.10714285714286 0.10714285714286 0.10714285714286 0
0.14285714285714 0.14285714285714 0.14285714285714 0
0.17857142857143 0.17857142857143 0.17857142857143 0
0.21428571428571 0.21428571428571 0.21428571428571 0
0.25000000000000 0.25000000000000 0.25000000000000 0
0.28571428571429 0.28571428571429 0.28571428571429 0
0.32142857142857 0.32142857142857 0.32142857142857 0
0.35714285714286 0.35714285714286 0.35714285714286 0
0.39285714285714 0.39285714285714 0.39285714285714 0
0.42857142857143 0.42857142857143 0.42857142857143 0
0.46428571428571 0.46428571428571 0.46428571428571 0
0.50000000000000 0.50000000000000 0.50000000000000 0
0.50000000000000 0.50000000000000 0.50000000000000 0
0.50000000000000 0.47727272727273 0.52272727272727 0
0.50000000000000 0.45454545454545 0.54545454545455 0
0.50000000000000 0.43181818181818 0.56818181818182 0
0.50000000000000 0.40909090909091 0.59090909090909 0
0.50000000000000 0.38636363636364 0.61363636363636 0
0.50000000000000 0.36363636363636 0.63636363636364 0
0.50000000000000 0.34090909090909 0.65909090909091 0
0.50000000000000 0.31818181818182 0.68181818181818 0
0.50000000000000 0.29545454545455 0.70454545454545 0
0.50000000000000 0.27272727272727 0.72727272727273 0
0.50000000000000 0.25000000000000 0.75000000000000 0
0.50000000000000 0.25000000000000 0.75000000000000 0
0.50000000000000 0.21875000000000 0.71875000000000 0
0.50000000000000 0.18750000000000 0.68750000000000 0
0.50000000000000 0.15625000000000 0.65625000000000 0
0.50000000000000 0.12500000000000 0.62500000000000 0
0.50000000000000 0.09375000000000 0.59375000000000 0
0.50000000000000 0.06250000000000 0.56250000000000 0
0.50000000000000 0.03125000000000 0.53125000000000 0
0.50000000000000 0.00000000000000 0.50000000000000 0
0.50000000000000 0.00000000000000 0.50000000000000 0
0.47058823529412 0.00000000000000 0.47058823529412 0
0.44117647058824 0.00000000000000 0.44117647058824 0
0.41176470588235 0.00000000000000 0.41176470588235 0
0.38235294117647 0.00000000000000 0.38235294117647 0
0.35294117647059 0.00000000000000 0.35294117647059 0
0.32352941176471 0.00000000000000 0.32352941176471 0
0.29411764705882 0.00000000000000 0.29411764705882 0
0.26470588235294 0.00000000000000 0.26470588235294 0
0.23529411764706 0.00000000000000 0.23529411764706 0
0.20588235294118 0.00000000000000 0.20588235294118 0
0.17647058823529 0.00000000000000 0.17647058823529 0
0.14705882352941 0.00000000000000 0.14705882352941 0
0.11764705882353 0.00000000000000 0.11764705882353 0
0.08823529411765 0.00000000000000 0.08823529411765 0
0.05882352941176 0.00000000000000 0.05882352941176 0
0.02941176470588 0.00000000000000 0.02941176470588 0
0.00000000000000 0.00000000000000 0.00000000000000 0第二步可以这么操作，完整拷贝第一步的目录，按照上面修改INCAR和KPOINTS，提交作业即可
计算完成后，使用vaspkit -> 25 ->252 生成BAND.dat和其他文件