[Wien] about the total-atomic DOS (inside spheres)

Peter Blaha pblaha at theochem.tuwien.ac.at
Sun Dec 9 16:04:40 CET 2007


The total DOS does NOT depend on RMTs, but of course the "total DOS of 
atom 1" dos !!!! E.g. in a monoatomic cell,  smaller RMT will lead to a 
smaller DOS "inside the atom" and correspondingly to a larger DOS in the 
interstital.

yxl at email.jlu.edu.cn schrieb:
> Dear users,
> In userguide i read
> Please note: The total DOS is equal to the sum over the atoms of the total-atomic DOS (inside spheres) and the interstitial-DOS. 
> 
> according to this passage the total-atomic dos is dependent on the radius of atomic sphere,it seems unreasonale because the number of electrons below Ef should be a constant,it may  depend on the ionic or covalent radius, but should not the muttfin-tin radius. If the number of electrons below Ef changes with the atomic sphere changes, then does the number have any
> meaning? Maybe i have made a mistake.
>                                                  yours sincerely,
>                                                    hongxia
> 
> 
> 
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