B3LYP issue: AGGAC vs. ALDAC
Posted: Fri Jan 31, 2020 5:24 am
While I looked through a set of commands which has to be included for each of hybrid functionals, I found some weird information.
VASP wiki site suggests us to use the following commands for PBE0 functional.
LHFCALC = .TRUE.
AEXX=0.25, AGGAX=0.75, AGGAC=1.0 and ALDAC=1.0
GGA = PE
Most of other hybrid functionals (HSE03, HSE06) are also suggested to use AGGAC=1.0 and ALDAC=1.0.
I could guess from this information (AGGAC=1.0; ALDAC=1.0) that AGGAC means just a gradient correction itself introduced to LDA.
Therefore, in my opinion, GGA (AGGAC=1.0 and ALDAC=1.0) contains the contributions of both the electron density and the gradient of the electron density to the correlation energy.
In contrast, AGGAC=1.0 and ALDAC=0.0 indicates the contribution of the electron density gradient only to the correlation energy.
I think that this is the main reason why VASP wiki suggest AGGAC=1.0 and ALDAC=1.0 instead of AGGAC=1.0 and ALDAC=0.0.
However, my understanding constructed on the basis of the afore-mentioned information has been messed up due to the commands for B3LYP.
VASP wiki site suggests us to use the following commands for B3LYP functional.
LHFCALC = .TRUE.
GGA = B3
AEXX = 0.2
AGGAX = 0.72
AGGAC = 0.81
ALDAC = 0.19
I have no idea of why the site suggests ALDAC=0.19 instead of ALDAC=1.0, although B3LYP uses the combination of the purely electron density-based correlation energy (LDA) of 19% and the gradient-corrected LDA correlation energy (GGA) of 81% by definition.
I think AGGAC=0.81 and ALDAC=0.19 means LDA of 19% and just gradient correction of 81%.
VASP wiki site suggests us to use the following commands for PBE0 functional.
LHFCALC = .TRUE.
AEXX=0.25, AGGAX=0.75, AGGAC=1.0 and ALDAC=1.0
GGA = PE
Most of other hybrid functionals (HSE03, HSE06) are also suggested to use AGGAC=1.0 and ALDAC=1.0.
I could guess from this information (AGGAC=1.0; ALDAC=1.0) that AGGAC means just a gradient correction itself introduced to LDA.
Therefore, in my opinion, GGA (AGGAC=1.0 and ALDAC=1.0) contains the contributions of both the electron density and the gradient of the electron density to the correlation energy.
In contrast, AGGAC=1.0 and ALDAC=0.0 indicates the contribution of the electron density gradient only to the correlation energy.
I think that this is the main reason why VASP wiki suggest AGGAC=1.0 and ALDAC=1.0 instead of AGGAC=1.0 and ALDAC=0.0.
However, my understanding constructed on the basis of the afore-mentioned information has been messed up due to the commands for B3LYP.
VASP wiki site suggests us to use the following commands for B3LYP functional.
LHFCALC = .TRUE.
GGA = B3
AEXX = 0.2
AGGAX = 0.72
AGGAC = 0.81
ALDAC = 0.19
I have no idea of why the site suggests ALDAC=0.19 instead of ALDAC=1.0, although B3LYP uses the combination of the purely electron density-based correlation energy (LDA) of 19% and the gradient-corrected LDA correlation energy (GGA) of 81% by definition.
I think AGGAC=0.81 and ALDAC=0.19 means LDA of 19% and just gradient correction of 81%.