[Wien] Reference energy for eigenvalues

[Oleg Rubel]

Thank you for the reply.

Quoting Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> I can't remember exactly the definition of UST0. One needs to dig   
> into the code.
> But I'd assume it is related to the average potential in the interstitial,
> eventually multiplied by the unitcell volume ? It should be in Ry units.

I looked up into the code. UST0 returned by REAN3 in LAPW0 turns out  
to be a volume of the interstitial region [bohr^3]. Its value is set  
up at the end of REAN0 subroutine, which is called 3 lines before REAN3.

I am still curious, where can I get the average interstitial  
potential? There is a variable "vmean=fft(1,1,1)" in REAN3, but again  
I do not know its units?


> However, I'd expect that when you change computational or structural  
>  parameters
> (eg. GMAX in case.in2, or RMTs or unit cell volume) this energy zero  
>  will change,
> but you don't know if this is a computational or physical change.
> (when going from 2 to 8 atom cells, this should be "computational",   
> while when you
> change volume,....

Dos anyone know a better way of calculation of the deformation potential?


-- 
Oleg Rubel, Ph.D.
Thunder Bay Regional Research Institute
290 Munro St
Thunder Bay, Ontario
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E-mail: Oleg.Rubel at physik.uni-marburg.de
Homepage: http://www.tbrri.com/~orubel/