HSE06 and B3LYP calcualtions in VASP 5.*

[lyzhu]

Dear All,

I want to use hybrid functionals in the VASP. 5* version. For the HSE06 functional, the INCAR file likes this:
GGA=PB
LHFCALC =. TRUE. HFSCREEN =0.2
ALGO =Damped
AEXX = 0.25
ALDAC =0.0
AGGAc =1.0

Are these keyword right?

How to set up the keyword for b3lyp functional?

Any suggestions are very appreciated!

Thanks in advance!

[Mahlaga]

Dear Lyzhu,

The INCAR file for the B3LYP functional should contation the following tags:

LHFCALC = . TRUE.
ALGO = D; TIME = 0.5

GGA = B3
AEXX = 0.2
AGGAX = 0.72
AGGAC = 0.81
ALDAC = 0.19

Hope it helps.

[lyzhu]

Dear Mahlaga,

Thanks for your kindly reply!

For b3lyp calculation, in the POTCAR file, which kind of potential should we use? PAW_GGA is fine?

How about for HSE06 calculation? Do you konw my keyword is right? For the POTCAR, do we need PAW_PBE potential?

Thanks!

[Mahlaga]

Dear Lyzhu,

You can use the PAW_PBE POTCAR files for the B3LYP calculations. Please mind, set the LEXCH tags in the POTCAR file to LEXCH = B3, for consistence with GGA = B3 tag in the INCAR.
I'm not so sure about HSE06, but I think it is used in combination with PAW_PBE potentials. Typical INCAR files for this functional are given on Page 100 of the manual.

Thanks

[VASP001]

Could I use B3LYP based on the LDA ,compute the character of the systems based on the LDA ?

[chemcomp]

Dear Mahlaga,
I am doing the B3LYP calculations in VASP 5.2 using the keywords you specified. But I meet the following error messages:

internal error in FOCK_ACC: GRIDHF is not real
the gamma only version in combination with Hartree-Fock requires
to compile the code using -DNGXhalf or -DNGZhalf (mpiversion)

What is the problem of my calculations?
I am very appreciated for your responses!
Thanks!



<span class='smallblacktext'>[ Edited Thu Nov 12 2009, 05:42AM ]</span>

[chemcomp]

Solved!