Selects the PBE0 hybrid functional #LHFCALC = .TRUE. ; #ALGO = D ; TIME = 0.4 ## Selects the HSE06 hybrid functional #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; #ALGO...
2 KB (346 words) - 09:24, 6 April 2022
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) - 20:09, 14 March 2022
hybrid functional #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; #ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE. ## Selects the PBE0 hybrid functional #LHFCALC = .TRUE. ; #ALGO...
1 KB (163 words) - 20:08, 14 March 2022
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
############################################## ## Selects the HSE06 hybrid functional #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX=0.25 #ALGO = D ; TIME = 0.4 ## Leave this...
2 KB (276 words) - 20:11, 14 March 2022
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
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 (1,739 words) - 11:41, 8 April 2022
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 (1,631 words) - 15:08, 8 April 2022
