<br>Thanks for clarifying CTO. I just want to find out the charge within the 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 charge within the sphere r and r+dr. So I should sum up all the harmonics 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>> 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 corrections<br>> to the radial average (and you have to multiply them with the 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 sphere<br>>> calculated in scf file.<br>>><br>>> Thanks a lot.<br>>> _______________________________________________<br>
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><br>> --<br>><br>> P.Blaha<br>> --------------------------------------------------------------------------<br>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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