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  • AMIX_MAG = 0.8 BMIX_MAG = 0.00001 Hybrid functional #LHFCALC = .TRUE. #HFSCREEN = 0.2 #ALGO = D #TIME = 0.4 KPOINTS k-points 0 gamma 4 4 4 0 0 0 POSCAR
    1 KB (163 words) - 14:12, 14 November 2019
  • = 2 MAGMOM = 1 ## Selects the HSE06 hybrid function #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; #ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE. ## Selects the PBE0 hybrid
    1 KB (163 words) - 13:24, 14 November 2019
  • ############# ## Selects the HSE06 hybrid function #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX=0.25 #ALGO = D ; TIME = 0.4 ## Leave this in ISMEAR = 0 SIGMA
    2 KB (276 words) - 13:55, 14 November 2019
  • ## Default ISMEAR = 0 SIGMA = 0.01 GGA = PE ## HSE #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25 #ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE. KPOINTS Automatically
    16 KB (2,157 words) - 14:17, 14 November 2019
  • D ; TIME = 0.4 ## Selects the HSE06 hybrid function #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; #ALGO = D ; TIME = 0.4 ## Selects HF #LHFCALC = .TRUE. ; AEXX =
    2 KB (346 words) - 08:52, 14 November 2019
  • AEXX=0.088 for ϵ ∞ − 1 {\displaystyle \epsilon _{{\infty }}^{{-1}}} and HFSCREEN=1.26 for λ {\displaystyle \lambda } .Then fit the model to get: Check the
    6 KB (1,027 words) - 13:47, 14 November 2019
  • OMEGAMAX = 20 PRECFOCK = Normal ALGO = TDHF LMODELHF = .TRUE. #Turn model on HFSCREEN = 1.26 # Screening lenght AEXX = 0.088 #Inverse of epsilon_infinity SCISSOR
    7 KB (1,046 words) - 14:17, 14 November 2019
  • = .TRUE. # switch on Hartree-Fock routines to calculate exact exchange HFSCREEN = 0.2 # HSE06 screening parameter Restart VASP and make a copy of the wavefunction
    14 KB (1,737 words) - 08:47, 14 November 2019
  • 0 0 0 INCAR (see INCAR.hse) ISMEAR = 0 SIGMA = 0.01 LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25 ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE. EDIFF = 1.E-6
    7 KB (938 words) - 14:18, 14 November 2019
  • = .TRUE. # switch on Hartree-Fock routines to calculate exact exchange HFSCREEN = 0.2 # HSE06 screening parameter Restart VASP and make a copy of the wavefunction
    13 KB (1,576 words) - 12:42, 9 July 2018