[Wien] Partial atomic charge analysis

[Stefaan Cottenier]

> As far as known, we can analyze partial densities of states using WIEN2K.
> Can we integrate these partial densities of states to obtain partial
> atomic
> charges?

Yes, this is done in the :QTLxxx lines in case.scf (see the preceding
line for assignments).

> If we can, are results dependent on the choice of muffin-tin
> spherical radius,

Yes.

> and how to appropriately take the overlapping charge
> between atoms into account?

In the :QTL lines, these are neglected. If you want to assign all
charges from the cell, then you have to divide the cell according to
Bader's method (AIM). I don't know by heart whether you can use this for
partial charges, probably not.

> It is known that these calculations can be well performed with Mulliken-
> population analysis in CASTEP code.

As with any partial charge assignment, there is some arbitrariness
involved. And this arbitrariness can never be avoided, as there are no
clear 'boundaries' for the atom in solid. Mulliken analysis is often
used, but not better or worse than many other schemes. Use such partial
charge assignments for trends only, avoid over-interpretation.

Stefaan


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