[Wien] different TiC Fermi energy in bandstructure

[Donghui Guo]

Dear Peter Blaha,

I did use the EF from the SCF-calculation (0.73277). 
Is there any another possibility? 
Thank you for your kindly help.

Best regards, 

Yours	
Donghui Guo
2008-09-30


  
======= At 2008-09-29, 17:16:56 you wrote: =======

>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)
>> ******************************************************
>> 
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>-- 
>
>                                       P.Blaha
>--------------------------------------------------------------------------
>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/
>--------------------------------------------------------------------------
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

= = = = = = = = = = = = = = = = = = = =

************************************************
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)
******************************************************