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
HSE Functional for Band Structures in VASP