VASP中使用HSE06泛函时，POTCAR是不是用PBE系列的？

zhongyuabc

在vasp中使用HSE06泛函时，手册给出的设置如图1所示，源资培训资料的设置如图2所示。图3是vasp手册中介绍杂化泛函的交换相关能表达式，看到表达式中相关能部分是用PBE泛函表示的，所以我想确认一下，在用HSE06泛函时，是不是只能用赝势库中的PBE系列？

zhongyuabc

关于以上涉及到参数的说明（all from vasp manual）

ALGO

The ALGOtag is a convenient option to specify the electronic minimisation algorithm inVASP.4.5 and later versions. The “all band simultaneous update of orbitals” canbe selected using ALGO = Conjugate or ALGO = All (IALGO = 58, in both cases thesame conjugate gradient algorithm is used). A damped velocity frictionalgorithm is selected using ALGO = Damped (IALGO = 53).

LHFCALC=.TRUE. | .FALSE.
Default: LHFCALC=.FALSE.
The flag specifies, whether Hartree-Fock type calculations are performed. Atthe moment, it is recommended to select an all bands simultaneous algorithm,i.e. ALGO=Damped (IALGO=53) or ALGO=All (IALGO=58) in the INCAR file. Inmost cases, however, it is recommended to use the damped algorithm withsuitably chosen timestep. The following setup for the electronic optimization works reliably in most cases: LHFCALC = .TRUE. ; ALGO = Damped ; TIME = 0.4. If convergence is not obtained, it is recommended to reduce the timestep TIME.

PRECFOCK=Low | Medium | Fast | Normal | Accurate
Default: PRECFOCK=Normal
The PRECFOCK parameter controls the FFT grid for the exact exchange(Hartree-Fock) routines, i.e. it is possible to chose a different grid for theexact exchange part, and for the local Hartree and DFT potentials. In fact, theexchange is rather insensitive to the FFT grids, and in many cases a rather coarse grid can beused to calculate the overlap density and the potentials. Since the exact exchange requires the evaluation of an overlap density. EvenPRECFOCK=Fast yields fairly low noise in the forces and virtually no egg-boxeffects (aliasing errors). In the forces, the noise is usually below 0.01 eV/A.For PRECFOCK=N and PRECFOCK=A, noise is usually not an issue, and the accuracyis sufficient even for phonon calculations in large supercells.

NKRED

NKRED are the grid reduction factors that may be used to evaluate the Hartree-Fockkernel at a subgrid of q-points. Under certain circumstances this is possiblewithout much loss of accuracy. Whether the errors remain small, depends on therange of the exchange interactions in the compound of choice. Inmetallic systems, NKRED must be used with great care, and results might bewrong, if NKRED is applied. Problematic cases include electron or hole dopedsemiconductors or insulators.

hakuna

PBE

zhongyuabc

hakuna 发表于 2019-1-19 15:54
PBE

谢谢解答