VASP中HF标准和HSE06的INCAR文件介绍

最新推荐文章于 2024-08-26 16:10:06 发布

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最新推荐文章于 2024-08-26 16:10:06 发布

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HF standard Calculation
%-----------insulator and semiconductor:-----------%
ISTART = 1
LHFCALC = .TRUE.
AEXX = 1.0   (full Hartree-Fock type calculations：1-for LHFCALC=.TRUE.; 0-for LHFCALC=.false.)
  %%1时默认selects ALDAC=0.0 and AGGAC=0.0, to avoid the addition of a (semi-local) correlation energy.
%
----  AEXX = [real] (fraction of exact exchange)                     -----
----  ALDAC= [real] (fraction of LDA correlation energy)             -----
----  AGGAX= [real] (fraction of gradient correction to exchange)    -----
----  AGGAC= [real] (fraction of gradient correction to correlation) -----
%
NBANDS = number of occupied bands
ALGO = All
TIME = 0.4
PRECFOCK = Fast  # used PRECFOCK = Normal for high quality calculations
NKRED = 2        # omit flag for high quality calculations

HSE06 Calculation
%-----------insulator and semiconductor:-----------%
ISTART = 1
LHFCALC= .TRUE.       (Activate HF)
AEXX   =  0.25        (25% HF exact exchange, adjusted this value to reproduce experimental band gap)
					  %(1-for LHFCALC=.TRUE.; 0-for LHFCALC=.false.)
HFSCREEN= 0.2         (Switch to screened exchange; e.g. HSE06)
%
HFSCREEN determines the range separation parameter in range separated hybrid functionals. In combination with PBE
potentials, attributing a value to HFSCREEN will switch from the PBE0 functional (in case LHFCALC=.TRUE.) to the closely
related HSE03 or HSE06 functional 
%
ALGO   =  ALL         (Electronic Minimisation Algorithm; ALGO=58)， ALGO=Normal(ie. blocked Davidson algorithm)
                      %电子最小算法选择ALGO=Damped (IALGO=53) or ALGO=All (IALGO=58) 
TIME   =  0.4         (Timestep for IALGO5X, 不收敛时变小)
PRECFOCK= N           (HF FFT grid，PRECFOCK= Low | Medium | Fast | Normal | Accurate)
! NKRED    = 2        (Reduce k-grid-even only, see also NKREDX, NKREDY and NKREDZ,
                      %在金属系统中，必须非常小心地使用NKRED，如果使用NKRED，则结果可能是错误的.
					  %有问题的情况包括电子或空穴掺杂的半导体或绝缘体。
					  %省略可提升网格质量
# HFLMAX   = 4        (HF cut-off: 4d, 6f)
# LDIAG    = .TRUE.   (Diagnolise Eigenvalues)

%-----------metals and small gap semiconductors-----------%
ISTART = 1
LHFCALC = .TRUE. 
HFSCREEN = 0.2
ALGO = Damped 
TIME = 0.4
PRECFOCK = Fast # used PRECFOCK = Normal for high quality calculations
NKRED = 2 # omit flag for high quality calculations