[Wien] total charge density

[Yundi Quan]

Thanks for clarifying CTO. I just want to find out the charge within the
sphere r and the sphere r+dr.
The wavefunction is given as u=the sum of (u*YLM)
So the spatial charge density \rho(r, solid angle) =|u|^2.
Now, I just want to find out the radial distribution of charge, i. e. the
charge within the sphere r and r+dr. So I should sum up all the harmonics
term. Is this correct?




On Sunday, August 21, 2011, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
>> 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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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>
> --
>
>                                      P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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