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Bandgap of Si using different DFT+HF methods
hybrid functional #LHFCALC = .TRUE. ; GGA = B3 ; AEXX = 0.2 ; AGGAX = 0.72 #AGGAC = 0.81 ; ALDAC = 0.19 #ALGO = D ; TIME = 0.4 ## Selects the PBE0 hybrid functional...

2 KB (346 words) - 09:24, 6 April 2022
Equilibrium volume of Si in the RPA
EIGENVAL ; NELM = 1 LWAVE = .FALSE. LHFCALC = .TRUE. AEXX = 1.0 ; ALDAC = 0.0 ; AGGAC = 0.0 NKRED = 2 ISMEAR = 0 ; SIGMA = 0.05 KPAR = 8 NBANDS = 4 NKRED=2 is...

7 KB (1,120 words) - 13:21, 14 November 2019