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  • Selects the PBE0 hybrid function #LHFCALC = .TRUE. ; #ALGO = D ; TIME = 0.4 ## Selects the HSE06 hybrid function #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; #ALGO
    2 KB (346 words) - 08:52, 14 November 2019
  • hybrid function #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; #ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE. ## Selects the PBE0 hybrid function #LHFCALC = .TRUE. ; #ALGO
    1 KB (163 words) - 13:24, 14 November 2019
  • 0.2 BMIX = 0.00001 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
    1 KB (163 words) - 14:12, 14 November 2019
  • ############################################## ## Selects the HSE06 hybrid function #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX=0.25 #ALGO = D ; TIME = 0.4 ## Leave this
    2 KB (276 words) - 13:55, 14 November 2019
  • and DFT level. INCAR ## Default ISMEAR = 0 SIGMA = 0.01 GGA = PE ## HSE #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25 #ALGO = D ; TIME = 0.4 ; LDIAG =
    16 KB (2,157 words) - 14:17, 14 November 2019
  • INCAR.EXX is used 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
    7 KB (1,120 words) - 13:21, 14 November 2019
  • 48 # small number of bands suffice PRECFOCK = Fast # fast mode for FFTs LHFCALC = .TRUE. # switch on Hartree-Fock routines to calculate exact exchange HFSCREEN
    14 KB (1,737 words) - 08:47, 14 November 2019
  • 6) 6x6x6 0 G 6 6 6 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 =
    7 KB (938 words) - 14:18, 14 November 2019
  • 48 # small number of bands suffice PRECFOCK = Fast # fast mode for FFTs LHFCALC = .TRUE. # switch on Hartree-Fock routines to calculate exact exchange HFSCREEN
    13 KB (1,576 words) - 12:42, 9 July 2018