[Wien] total charge density

[Laurence Marks]

For the last time, no.
On Aug 22, 2011 3:32 PM, "Yundi Quan" <quanyundi at gmail.com> wrote:
> In order to get the total charge density with corrections within the
sphere
> r and the sphere r+dr, is it correct to sum up all terms? In the Peter's
> email, it says that L=0, M=0 is the radial charge density and I do not
need
> to sum up all terms.
>
> Yundi
>
> On Mon, Aug 22, 2011 at 7:50 AM, Laurence Marks <L-marks at northwestern.edu
>wrote:
>
>> No. The L,M terms are harmonics of the charge density, period. The
>> L=0,M=0 term is the appropriate sum of the squares of the
>> eigensolutions, i.e. quasi-wavefunctions. Similarly the other LM terms
>> come from other harmonics from squares of the quasi-wavefunctions --
>> squares of harmonics are a series of single harmonics.
>>
>> 2011/8/22 Yundi Quan <quanyundi at gmail.com>:
>> > 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.
>> >>>>> _______________________________________________
>> >>>>> 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>
>> >>>> <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/
>> >>>>
>> >>>>
>>
--------------------------------------------------------------------------
>> >>>> _______________________________________________
>> >>>> Wien mailing list
>> >>>> Wien at zeus.theochem.tuwien.ac.at
>> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >>>>
>> >>
>> > _______________________________________________
>> > Wien mailing list
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>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >
>> >
>>
>>
>>
>> --
>> Laurence Marks
>> Department of Materials Science and Engineering
>> MSE Rm 2036 Cook Hall
>> 2220 N Campus Drive
>> Northwestern University
>> Evanston, IL 60208, USA
>> Tel: (847) 491-3996 Fax: (847) 491-7820
>> email: L-marks at northwestern dot edu
>> Web: www.numis.northwestern.edu
>> Chair, Commission on Electron Crystallography of IUCR
>> www.numis.northwestern.edu/
>> Research is to see what everybody else has seen, and to think what
>> nobody else has thought
>> Albert Szent-Gyorgi
>> _______________________________________________
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>>
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