[Wien] Fail to calculate optical properties

[Peter Blaha]

You cannot do an scf cycle with the switch   FERMI   in case.in2.

Do a default initialization first, then run_lapw, and only afterwards
you run optic.

Furthermore you should use a more recent WIEN2k version.


>   I calculate Fe2/Cr2 superlattices by using wien2k(system:Suse 10.0).When I calculate optical properties, firstly start initialize calculation,modify the file "case.in2_st",FERMI replace TOT,101.0  replace 0.00000 (TETRA) and start SCF calculation,but there is error to stop in the SCF 3,the file of uplapw1.error warning:"'SELECT'-no energy limits found for L=0
>  'SELECT'-E-bottom 0.085  E-top  -200.00000"
>  I had read the mannual carefully and the mailing-list,but I did not find the method to resove.please help me or some advice!thank you!
> best regards,
>   Shouxincui
> 
> 		
> ---------------------------------
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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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