[Wien] different TiC Fermi energy in bandstructure

[Peter Blaha]

You have to use EF from the scf-calculation, not form   "x lapw2 -qtl -band"

Donghui Guo schrieb:
> Dear all,
> 
> I calculated the TiC sample and ran tasks to compare the results with usersguide. The results are consistent well to each other excpet for Bandstructure, which has same structure figure but in different Fermi energy. The Fermi energy I calculated is about 0.3 eV higher than that in usersguide. Would you please tell me the reason?
> Thank you!
> 
> Best regards, 
> Yours, 
> Donghui Guo
> 2008-09-29
> 
> 
> ************************************************
> Donghui Guo 
> Catalysis Research Center (CRC)
> Hokkaido University
> 21-10 Kita, Sapporo 001-0021
> Japan
> dhguo at cat.hokudai.ac.jp
> TEL: +81-11-706 9114 (office)
> ******************************************************
> 
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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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