[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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