[Wien] total charge density

[Yundi Quan]

Is it correct to say that the L=0, M=0 term in the clmsum file is charge
density due to the sum of all the harmonics while higher terms in clmsum
file is due to the corresponding terms in the wave function?

On Monday, August 22, 2011, Laurence Marks <L-marks at northwestern.edu> wrote:
> No, clmsum is already a density.
>
> On Aug 22, 2011 4:24 AM, "Yundi Quan" <quanyundi at gmail.com> wrote:
>> 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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>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien <
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>>
>>> --
>>>
>>> P.Blaha
>>>
--------------------------------------------------------------------------
>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-1-58801-15671 <tel:%2B43-1-58801-15671>
<tel:%2B43-1-58801-15671> FAX:
>> +43-1-58801-15698 <tel:%2B43-1-58801-15698> <tel:%2B43-1-58801-15698>
>>> Email: blaha at theochem.tuwien.ac.at WWW:
>> http://info.tuwien.ac.at/theochem/
>>>
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>
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