[Wien] Optical property calculation when spin orbit added

[Karel Vyborny]

Hello Chami,
here's an example of command sequence I used recently (using version 14) 
to calculate case.epsilonup with both SO and Hubbard U.

init_lapw
initso_lapw
runsp_lapw -orb -so
# edit case.in2c (replace TOT by FERMI)
runsp_lapw -s lapw1 -e lcore -orb -so
x optic -c -orb -so -up
x joint -orb -so -up
x kram -up

Hope it helps. Ask me (preferably on my private email) if you also want to 
check the input files.

Karel




--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Tue, 4 Jul 2017, shaymlal dayananda wrote:

> Dear Prof. Blaha and developers.
> 
> I am using Wien2k 14.1 version. I need to calculate the optical absorption
> spectrum of a SPIN POLARIZED (sp) system with spin orbital (SO) coupling
> and  hubbard-U. I finished a SCF calculation with sp,SO, and hubbard U.
> Now I want to calculate the absorption spectrum. I followed the userguide
> and continued with the given steps (pg 173). But it gave me errors. When I
> go trough the forum, I noticed some steps are changed. But I couldn't catch
> the correct way. I tried several suggestions, but all failed.
> 
> Could you please let me know the correct way to follow for absorption
> spectrum for a system with SP, SO and Hubbard-U added. ?
> 
> Thank you in advance.
> 
> Chami
> 
> 
> 
>