[Wien] total charge density

Yundi Quan quan at ms.physics.ucdavis.edu
Mon Aug 22 02:11:34 CEST 2011


Hi,
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?
Another question is how is total charge (CTO) within the Muffin-tin sphere
calculated in scf file.

Thanks a lot.


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