[Wien] total charge density

[Laurence Marks]

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.
>>> _______________________________________________
>>> Wien mailing list
>>> 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> FAX:
> +43-1-58801-15698 <tel:%2B43-1-58801-15698>
>> Email: blaha at theochem.tuwien.ac.at WWW:
> http://info.tuwien.ac.at/theochem/
>>
--------------------------------------------------------------------------
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110822/978154ed/attachment.htm>