Dear Wien2k Experts and Users, I am trying to calculate electronic band structure and DOS by inclusion of non-spin polarized spin-orbit interactions in my calculations for a lead(Pb) based compound.In the process, initso_lapw was successfully completed with all default settings.But while doing calculations for getting band structure plot i got an irrep_1.error,irrep.error. For calculating this i did the following steps x lapw1 -band -p x lapwso -band -p x irrep -so -p following error occurred after this step ( irrep_1.error,irrep.error). Error in IRREP in irrep_1.error file Error in parallel IRREP in irrep.error file.
Please some one help me to do this band structure and suggest me how to do optical properties with inclusion of non-spin polarized spin-orbit interactions. Thanking you in advance With warm Regards Elaprolu.Narsimha Rao *With Warm Regards* *Elaprolu.Narsimha Rao,* *Research scholar,* *Advanced Centre of Research in High Energy Materials,* *University of Hyderabad,Andhra Pradesh,India,500046.*
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