Chemical shielding with hybrid functionals

[guyohad]

Hi,

I was wondering if the option to calculate chemical shielding (using the LCHIMAG tag) is also available for hybrid functionals such as PBE0?

I'm attempting to run the following INCAR on my system, but it crashes every time it reaches the shielding calculation step. This does not occur when using only PBE.

######
PREC= Accurate
ISTART = 1
ICHARG = 2
ENCUT = 1000
EDIFF = 0.1E-08

GGA = PE
LREAL = A

ISMEAR = 0
SIGMA = 0.1

LCHIMAG = .TRUE
DQ = 0.001
ICHIBARE = 1
LNMR_SYM_RED = .TRUE.
NLSPLINE = .TRUE.
LLRAUG = .TRUE.
#####

Thanks!

[fabien_tran1]

Hi,

No, the calculation of the chemical shielding is not implemented for Hartree-Fock/hybrid functionals, and also not for meta-GGA functionals. The current implementation works only for LDA and GGA functionals. We will modify the code such that an informative error message is printed. Thanks for the report.