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  • HSE mixing parameter (AEXX) for MgO ## Expt gap = 7.8 eV ## fit gap wrt. 0<AEXX<1 ## Compute the bandgap using different value of AEXX ## in the range (0
    2 KB (276 words) - 13:55, 14 November 2019
  • calculation ## Selects the B3LYP hybrid function #LHFCALC = .TRUE. ; GGA = B3 ; AEXX = 0.2 ; AGGAX = 0.72 #AGGAC = 0.81 ; ALDAC = 0.19 #ALGO = D ; TIME = 0.4
    2 KB (346 words) - 08:52, 14 November 2019
  • 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 generated
    16 KB (2,157 words) - 14:17, 14 November 2019
  • > dieG_g6x6x6-GW0.dat' or view the attached file dieG_g6x6x6-GW0.dat. Use AEXX=0.088 for ϵ ∞ − 1 {\displaystyle \epsilon _{{\infty }}^{{-1}}} and HFSCREEN=1
    6 KB (1,027 words) - 13:47, 14 November 2019
  • in this step: ALGO = EIGENVAL ; NELM = 1 LWAVE = .FALSE. LHFCALC = .TRUE. AEXX = 1.0 ; ALDAC = 0.0 ; AGGAC = 0.0 NKRED = 2 ISMEAR = 0 ; SIGMA = 0.05 KPAR
    7 KB (1,120 words) - 13:21, 14 November 2019
  • TDHF LMODELHF = .TRUE. #Turn model on HFSCREEN = 1.26 # Screening lenght AEXX = 0.088 #Inverse of epsilon_infinity SCISSOR = 0.69 # Difference GW-DFT band
    7 KB (1,046 words) - 14:17, 14 November 2019
  • (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 NBANDS = 8 KPOINTS
    7 KB (938 words) - 14:18, 14 November 2019