CAM-B3LYP calculations

[rxk900]

Hello,
I am currently wanting run some CAM-B3LYP calculations using VASP 6.6.1 linked to libxc.7.0.0. This combination should be capable of running this type of calculation.
However it is not clear what the values of some parameters should be. What are the correct values of the parameters AEXX, BEXX and HFSCREEN, and are there any other values which need to be set. For example do you set LMODELHF?

thanks

Rika

[alexey.tal]

Dear Rika,

Thank you for your question.
You can run a CAM-B3LYP calculation by setting the following parameters in VASP:

Code: Select all

XC = HYB_GGA_XC_CAM_B3LYP
LHFCALC = .TRUE.
LMODELHF = .TRUE.
AEXX = 0.65         #Fraction of long-range exact exchange = alpha+beta = 0.65
BEXX = 0.19         #Fraction of short-range exact exchange = alpha = 0.19
HFSCREEN = 0.62361  #Screening = 0.33 in Bohr^{-1}

where alpha and beta correspond to Eq. (7) of 10.1016/j.cplett.2004.06.011.

Best,
Alexey