[Wien] "rigid-band" model of version WIEN2K_06.3.

[Joey Davis]

Dear  Prof.  Blaha,
 
 Thank you very much for your help.
 
Best regards,

Joey Davis



Peter Blaha wrote:
    
What happens with larger doping ?
Eventually, your doping is too small to have a larger effect on EF. Also 
check your k-mesh!!!

> When I used "rigid-band" model to calculate PbTe's Fermi Energy 
> changing with doping, I found a problem. I selected -8.0 Ry as 
> ENERGY to separate core and valence states. After SCF cycles 
> with spin orbit coupling, I changed NE in case.in2 from 36.0 
> to 35.999, and run "x lapw2 -c -so", I found the Fermi Energy 
> is not changed. If I set NE=36.001, the Fermi Energy become 
> higher than the original one.
>    How can I use "rigid-band" model to calculate the Fermi Energy of NE=35.999 ?
>   
>  My wien version is WIEN2k_06.3.
>    
>   Best Wishes!
> Joey Davis
> 
> 
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                                      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/
 

			
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