官方给的做法，

见：http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?4.6633.0，admin给的回复，具体如下：

 band structures using hybrid functionals have to be calculated thefollowing way:

-) First perform a selfconsistent Hartree-Fock/HSE calculationusing a conventional KPOINTS file.

-) Copy the IBZKPT file to KPOINTS, and explicitely add all desiredk-points along high-symmetry lines of the BZ that are needed for thebandstructure plot. Add the points at the end of the KPOINTS file, but set theweights of these added k-points to 0. （KPOINTS设置）

-) Do not forget to set the number of k-points in KPOINTS correctly(to the number of the k-points used in the standard mesh PLUS the number of thek-points along the lines), such that all k-points are used for thecalculations.

-) NKRED can not be used.

-) Perform a second VASP run:

It is recommended to use the Davidson algorithm, since it convergesthat eigen-energies at the new k-points fastest. Since VASP terminates when thetotal energy is converged to a certain threshold, it is important to force VASPto do a minimum number of steps, so that the orbitals at the new k-points arefully converged (note: since their weight is zero, they do not contribute tothe total energy).

This can be done using e.g.

ALGO = N ; NELMIN = 5 ! Davidson, minimum 5 scf-steps

IBRION = 1 ! Use simple charge mixer, since Pulay might blow up

 -) The KS-eigenvalues of the states along the high-symmetry linesare written in OUTCAR, EIGENVAL, vasprun.xml; please cut the k-points requiredfor the bandstructure from one of these files and proceed as usual (usingp4vasp or any other graphics tool you usually use to producebandstructure-plots)

 Note: A Hartee-Fock calculation can NOT be continued from anexisting CHGCAR file, since the non-local exchange is not determined by thecharge density but by the density matrix and/or the KS-orbitals.

个人总结：

第一步：HSE自洽计算，传统KPOINTS；

第二步：HSE能带计算，

KPOINTS设置: 传统K点末尾加上高对称点，高对称点权重为0，设置好K点权重；

INCAR：

1，不使用NKRED；

2，不能使用前一步的CHGCAR

计算结束后从OUTCAR，EIGENVAL中提取能带数据；

不解：

1，红色字体部分，设置ALGO=N之后，还怎么进行HSE计算，HSE计算需要设置ALGO=All或Damped；

2，计算后能带乱；