[Wien] total charge density

[Peter Blaha]

> According to userguide, the case.clmsum file contains the charge density
> in harmonics representation. For l=0, m=0, charge density is given as
> 4*pi*r^2*\rho(r). For others, charge density is given as r^2*\rho(r). My
> understanding is that the total charge density should be the sum of all
> the harmonics. Therefore, I summed up all the lms ( I multiplied 4pi with
> higher harmonics before summation). Is this a correct way of finding out
> the radial charge density within the Muffin-tin sphere?

No. The radial charge density is just the LM=0,0 component. In fact, the
:CTO values are obtained by a simple 1D integretion of this component.

The higher LM describe the non-spherical components as plus/minus corrections
to the radial average (and you have to multiply them with the corresponding
spherical harmonics. See lapw5  on how it works in detail.

> Another question is how is total charge (CTO) within the Muffin-tin sphere
> calculated in scf file.
>
> Thanks a lot.
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-- 

                                       P.Blaha
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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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