<p>No, clmsum is already a density.</p>
<div class="gmail_quote">On Aug 22, 2011 4:24 AM, "Yundi Quan" <<a href="mailto:quanyundi@gmail.com">quanyundi@gmail.com</a>> wrote:<br type="attribution">> Thanks for clarifying CTO. I just want to find out the charge within the<br>
> sphere r and the sphere r+dr.<br>> The wavefunction is given as u=the sum of (u*YLM)<br>> So the spatial charge density \rho(r, solid angle) =|u|^2.<br>> Now, I just want to find out the radial distribution of charge, i. e. the<br>
> charge within the sphere r and r+dr. So I should sum up all the harmonics<br>> term. Is this correct?<br>> <br>> <br>> <br>> <br>> On Sunday, August 21, 2011, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>><br>
> wrote:<br>>>> According to userguide, the case.clmsum file contains the charge density<br>>>> in harmonics representation. For l=0, m=0, charge density is given as<br>>>> 4*pi*r^2*\rho(r). For others, charge density is given as r^2*\rho(r). My<br>
>>> understanding is that the total charge density should be the sum of all<br>>>> the harmonics. Therefore, I summed up all the lms ( I multiplied 4pi with<br>>>> higher harmonics before summation). Is this a correct way of finding out<br>
>>> the radial charge density within the Muffin-tin sphere?<br>>><br>>> No. The radial charge density is just the LM=0,0 component. In fact, the<br>>> :CTO values are obtained by a simple 1D integretion of this component.<br>
>><br>>> The higher LM describe the non-spherical components as plus/minus<br>> corrections<br>>> to the radial average (and you have to multiply them with the<br>> corresponding<br>>> spherical harmonics. See lapw5 on how it works in detail.<br>
>><br>>>> Another question is how is total charge (CTO) within the Muffin-tin<br>> sphere<br>>>> calculated in scf file.<br>>>><br>>>> Thanks a lot.<br>>>> _______________________________________________<br>
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> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>>><br>>> --<br>>><br>>> P.Blaha<br>
>> --------------------------------------------------------------------------<br>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>>> Phone: +43-1-58801-15671 <tel:%2B43-1-58801-15671> FAX:<br>
> +43-1-58801-15698 <tel:%2B43-1-58801-15698><br>>> Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW:<br>> <a href="http://info.tuwien.ac.at/theochem/">http://info.tuwien.ac.at/theochem/</a><br>
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