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
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