[Wien] irrep_1.error,irrep.error

NARSIMHA RAO narsimha.elu at gmail.com
Fri May 30 08:46:44 CEST 2014


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.*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140530/1d388c95/attachment.htm>


More information about the Wien mailing list