[Wien] error while running optical properties with spin orbit interactions taking in to account using Wien2k_14.1

[NARSIMHA RAO]

Dear

*Gavin Abo *











*As you suspected, yes I have RLO for two atoms in my case.inso
file....here is my file..WFFIL4  0  0                 llmax,ipr,kpot-10
1.5                Emin, Emax    0 0 1                           h,k,l
(direction of magnetization) 2                       number of atoms with
RLO1 -4.23 0.001 STOP             atom-number, E-param for RLO2 0.30 0.000
CONT             atom-number, E-param for RLO0 0      number of atoms
without SO, atomnumbers*

*and one more thing about the fallowing statement (from the given link in
the previous response )...*
*"In spin-orbit calculations with relativistic local orbitals (RLO's) the
EFG (and also the dipolar Hyperfinefields) are wrong. * Use RLO's only for
energies. Also optics does not work with RLO's."

query:
How one can use separately RLO's for energies but not for optics
calculation.?
Plz suggest me weather I have to repeat the calculations from scratch
separately for energies with RLO's and for optics with out RLO's ...?

Thanking you in advance..

-- 


*With Warm Regards*

*Elaprolu.Narsimha Rao,*
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