HSE06计算DOS和能带

使用HSE06方法计算DOS和能带(Band Structure)流程:

(1)PBE进行relax计算;

(2)PBE进行scf计算(ICHARG = 2);

(3)HSE06进行scf计算(取(2)的WAVECAR,ISTART = 1,ICHARG = 0);

(4)HSE06进行非自洽计算(DOS、能带等)(取(3)的WAVECAR、CHGCAR,ISTART = 1,ICHARG = 11)。


以CsPbBr3单胞、G点为例,若(3)中INCAR,LEPSILON = .T. (计算介电参数),则OUTCAR会报错,“HF is not implemented in the linear response routines Please use the finite difference versions.”

若计算缺陷形成能,(3)和(4)中INCAR,应设置ALGO = Normal(速度快)或者All(速度慢),不推荐设置ALGO = VeryFast、Fast、Damped(能量可能不收敛)。

DOS,运行,

sumo-dosplot --config colours.conf --format jpg --dpi 300 --ylabel PDOS --columns 1 --xmin -3 --xmax 3

(4)Band Structure计算前,需要将(3)scf_hse06中的IBZKPT,

Automatically generated mesh
       8
Reciprocal lattice
    0.00000000000000    0.00000000000000    0.00000000000000             1
    0.50000000000000   -0.00000000000000   -0.00000000000000             1
   -0.00000000000000    0.50000000000000   -0.00000000000000             1
    0.50000000000000    0.50000000000000   -0.00000000000000             1
   -0.00000000000000   -0.00000000000000    0.50000000000000             1
    0.50000000000000   -0.00000000000000    0.50000000000000             1
   -0.00000000000000    0.50000000000000    0.50000000000000             1
    0.50000000000000    0.50000000000000    0.50000000000000             1

修改为(仅为示例;实际计算中,高对称点要多些),

Automatically generated mesh
       14
Reciprocal lattice
    0.00000000000000    0.00000000000000    0.00000000000000             1
    0.50000000000000   -0.00000000000000   -0.00000000000000             1
   -0.00000000000000    0.50000000000000   -0.00000000000000             1
    0.50000000000000    0.50000000000000   -0.00000000000000             1
   -0.00000000000000   -0.00000000000000    0.50000000000000             1
    0.50000000000000   -0.00000000000000    0.50000000000000             1
   -0.00000000000000    0.50000000000000    0.50000000000000             1
    0.50000000000000    0.50000000000000    0.50000000000000             1
   0.000   0.000   0.000   0  ! \Gamma
   0.500   0.500   0.000   0  ! M
   0.500   0.500   0.500   0  ! A
   0.000   0.000   0.500   0  ! Z   
   0.000   0.500   0.500   0  ! R
   0.000   0.500   0.000   0  ! X

运行,

sumo-bandplot --project Br.p,Pb.s,Pb.p --mode stacked --circle-size 90 --format jpg --dpi 300

或采用vaspkit生成BAND.dat和KPATH.dat,然后用Origin、Matplotlib、Matlab等作图亦可。

参考:

HSE Functional for Band Structures in VASP

VASP Workshop

HSE Functional for Band Structures in VASP

Bandgap of Si using different DFT+HF methods

Si bandstructure

VASP计算HSE06带隙INCAR

VASP中杂化泛函计算参数设置

Vaspkit做杂化泛函能带计算方法

VASP_杂化泛函计算

HSE计算能带经验小总结

VASP计算笔记-HSE能带计算