[Wien] error in calculating optical properties with spin-orbit interaction using Wien2k_14.1

NARSIMHA RAO narsimha.elu at gmail.com
Thu Sep 25 06:32:40 UTC 2014


Dear Prof.Peter Blaha

Thank you very much for your quick response...

I fallowed the suggestion that you have given...my problem calculation
of DOS with inclusion of spin orbit interaction  solved but optical
properties calculation with spin orbit interaction giving the
fallowing error...

when I am calculating this optical properties I did the fallowing
steps through terminal only..

Please suggest me weather id did the correct procedure or not...
steps fallowed
1. x kgen
2. x lapw1
3. x lapwso
3. x optic -so
after this step i got an error saying that optics.def failed...then I
carried out my calculation with out so in x optic...it did with out showing
any error....then i continued as fallows...
3. x optic
4. x joint -so
5. x kram -so

with out any error calculation completed....please suggest me weather i did
the correct procedure or incorrect......please suggest me where should i do
corrections.....

Thanking you in advance...

-- 


*With Warm Regards*

*Elaprolu.Narsimha Rao,*
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