[Wien] Optical property calculation when spin orbit added

shaymlal dayananda kcsdayananda at yahoo.com
Tue Jul 4 19:37:40 CEST 2017


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


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