[Wien] total charge density

[Laurence Marks]

You can look in integrn.f in SRC_mixer

It is not obvious what you are trying to do, in all probability what
you want is already printed out in case.scfm.

On Mon, Aug 22, 2011 at 1:47 AM, 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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>
> --
>
>                                      P.Blaha
> --------------------------------------------------------------------------
> 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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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
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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